Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
28
| CIF
stringlengths 765
50.8k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2013239
|
Ge3N2O9Zr
|
data_[Zr2Ge6N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.1170]
_cell_length_b [7.1170]
_cell_length_c [10.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [ZrGe3N2O9]
_chemical_formula_sum '[Zr2 Ge6 N4 O18]'
_cell_volume [462.4317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1.0
Ge Ge1 6 0.1239 0.3770 0.7500 1.0
N N2 4 0.3333 0.6667 0.0559 1.0
O O3 12 0.0123 0.2436 0.6128 1.0
O O4 6 0.0765 0.5973 0.7500 1.0
]
|
[0.378,0.795,0.582,0.429,0.336,0.776,0.595,0.187,0.578,0.335,0.668,0.604,0.628,0.805,0.293,0.938,0.98,0.584,0.57,0.7,1.0,0.816,0.738,0.61,0.543,0.52,0.514,0.462,0.461,0.43,0.381,0.374,0.339,0.298,0.29,0.277,0.267,0.247,0.239,0.227]
|
COD
|
2021156
|
C14H19NO2
|
data_[H152C112N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6921]
_cell_length_b [21.1761]
_cell_length_c [11.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C14NO2]
_chemical_formula_sum '[H152 C112 N8 O16]'
_cell_volume [2676.2491]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0054 0.0410 0.0913 0.745
H H1 4 0.0118 0.1794 0.1658 0.745
H H2 4 0.0249 0.1530 0.8304 1.0
H H3 4 0.0304 0.5214 0.1658 1.0
H H4 4 0.0306 0.0534 0.0846 0.255
H H5 4 0.0352 0.1667 0.2959 0.745
H H6 4 0.0380 0.1040 0.2132 0.255
H H7 4 0.0565 0.0995 0.0280 0.745
H H8 4 0.0667 0.6278 0.2761 0.745
H H9 4 0.0917 0.1726 0.1179 0.255
H H10 4 0.0934 0.1013 0.4420 1.0
H H11 4 0.1022 0.7320 0.4941 1.0
H H12 4 0.1119 0.1863 0.2480 0.255
H H13 4 0.1195 0.1050 0.0394 0.255
H H14 4 0.1203 0.7135 0.0834 1.0
H H15 4 0.1307 0.0755 0.6784 1.0
H H16 4 0.1320 0.6680 0.9088 1.0
H H17 4 0.1485 0.0457 0.0714 0.745
H H18 4 0.1728 0.2227 0.9414 1.0
H H19 4 0.1752 0.0409 0.0865 0.255
H H20 4 0.1758 0.1292 0.1944 0.745
H H21 4 0.1776 0.7424 0.3071 1.0
H H22 4 0.1860 0.5430 0.0310 1.0
H H23 4 0.2136 0.0331 0.2766 1.0
H H24 4 0.2210 0.5776 0.5118 1.0
H H25 4 0.2245 0.1219 0.4031 1.0
H H26 4 0.2273 0.1718 0.1779 0.255
H H27 4 0.2316 0.7405 0.5637 1.0
H H28 4 0.2391 0.5116 0.3598 1.0
H H29 4 0.2639 0.6402 0.1485 1.0
H H30 4 0.2730 0.1526 0.6479 1.0
H H31 4 0.2733 0.7044 0.7813 1.0
H H32 4 0.2845 0.5954 0.8433 1.0
H H33 4 0.3100 0.0554 0.5045 1.0
H H34 4 0.3143 0.7407 0.3646 1.0
H H35 4 0.3462 0.5843 0.1092 1.0
H H36 4 0.3517 0.2160 0.4543 1.0
H H37 4 0.3571 0.0264 0.7014 1.0
H H38 4 0.3812 0.6753 0.0058 1.0
H H39 4 0.3880 0.6368 0.5803 1.0
H H40 4 0.3897 0.5255 0.7512 1.0
H H41 4 0.4067 0.0649 0.1553 1.0
H H42 4 0.4262 0.1304 0.0034 1.0
H H43 4 0.4498 0.2142 0.6627 1.0
H H44 4 0.4877 0.2184 0.3136 1.0
C C45 4 0.0141 0.1475 0.2236 0.745
C C46 4 0.0447 0.5504 0.7669 1.0
C C47 4 0.0704 0.0884 0.7262 1.0
C C48 4 0.0751 0.0693 0.0872 0.745
C C49 4 0.0895 0.1405 0.7869 1.0
C C50 4 0.0994 0.1046 0.2031 0.745
C C51 4 0.1121 0.0725 0.0950 0.255
C C52 4 0.1288 0.1000 0.2084 0.255
C C53 4 0.1387 0.0553 0.2984 1.0
C C54 4 0.1408 0.1622 0.1865 0.255
C C55 4 0.1605 0.7378 0.0279 1.0
C C56 4 0.1699 0.0859 0.4123 1.0
C C57 4 0.2018 0.1805 0.7926 1.0
C C58 4 0.2038 0.6938 0.9368 1.0
C C59 4 0.2280 0.2207 0.8844 1.0
C C60 4 0.2462 0.7323 0.8384 1.0
C C61 4 0.2759 0.6115 0.0864 1.0
C C62 4 0.2875 0.1790 0.7100 1.0
C C63 4 0.2968 0.5750 0.4783 1.0
C C64 4 0.3075 0.6495 0.9837 1.0
C C65 4 0.3081 0.5352 0.3873 1.0
C C66 4 0.3353 0.2423 0.3920 1.0
C C67 4 0.3934 0.2162 0.7187 1.0
C C68 4 0.3955 0.6101 0.5188 1.0
C C69 4 0.4168 0.2440 0.3091 1.0
C C70 4 0.4192 0.5297 0.3364 1.0
C C71 4 0.4310 0.0140 0.7416 1.0
C C72 4 0.4540 0.5805 0.8891 1.0
C C73 4 0.4638 0.5372 0.7918 1.0
C C74 4 0.4826 0.0666 0.1217 1.0
C C75 4 0.4943 0.1062 0.0309 1.0
N N76 4 0.0389 0.0089 0.3069 1.0
N N77 4 0.3416 0.6064 0.8945 1.0
O O78 4 0.1390 0.5716 0.7258 1.0
O O79 4 0.1668 0.5739 0.0667 1.0
O O80 4 0.2299 0.0427 0.4904 1.0
O O81 4 0.4575 0.0925 0.5409 1.0
]
|
[0.368,0.512,0.324,0.131,0.207,0.166,0.159,0.202,0.258,0.308,0.365,0.487,0.437,0.4,0.327,0.268,0.651,0.289,0.217,0.521,1.0,0.841,0.743,0.641,0.638,0.445,0.422,0.408,0.35,0.341,0.221,0.22,0.213,0.205,0.202,0.199,0.194,0.186,0.183,0.182]
|
COD
|
2017638
|
C12H30CoN11O9
|
data_[Co2H60C24N22.0004O18.0012]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [8.4945]
_cell_length_b [8.4945]
_cell_length_c [15.9195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Co2H60C24N22.0004O18.0012]
_chemical_formula_sum '[Co2 H60 C24 N22.0004 O18.0012]'
_cell_volume [994.7998]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.2500 1.0
H H1 12 0.0247 0.1989 0.3134 1.0
H H2 12 0.0420 0.4570 0.3124 1.0
H H3 12 0.0572 0.2959 0.1761 1.0
H H4 12 0.0673 0.5279 0.4331 1.0
H H5 12 0.1526 0.4078 0.4437 1.0
C C6 12 0.1397 0.3004 0.2973 1.0
C C7 12 0.1654 0.5117 0.4139 1.0
N N8 12 0.0106 0.0269 0.9982 0.1667
N N9 12 0.1450 0.4720 0.3203 1.0
N N10 4 0.3333 0.6667 0.0646 1.0
N N11 4 0.3333 0.6667 0.6527 1.0
O O12 12 0.0092 0.0990 0.0458 0.1667
O O13 12 0.0334 0.1678 0.9788 0.1667
O O14 12 0.0452 0.1550 0.9808 0.1667
O O15 12 0.2200 0.5048 0.8468 1.0
]
|
[0.865,0.415,0.705,0.296,0.379,0.269,0.379,0.539,0.182,0.48,0.702,0.48,0.637,0.497,0.282,0.521,0.497,0.506,0.789,0.405,1.0,0.784,0.78,0.672,0.65,0.639,0.617,0.571,0.567,0.504,0.503,0.498,0.491,0.441,0.431,0.43,0.428,0.425,0.411,0.393]
|
COD
|
2312668
|
C56H85BCeClO8
|
data_[Ce4B4H340C224Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6042]
_cell_length_b [12.5699]
_cell_length_c [35.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeBH85C56ClO8]
_chemical_formula_sum '[Ce4 B4 H340 C224 Cl4 O32]'
_cell_volume [5529.2236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.3659 0.0147 0.1616 1.0
B B1 4 0.1304 0.5026 0.8620 1.0
H H2 4 0.0049 0.1879 0.1679 1.0
H H3 4 0.0073 0.2083 0.7586 1.0
H H4 4 0.0258 0.5635 0.3353 1.0
H H5 4 0.0404 0.0466 0.6163 1.0
H H6 4 0.0442 0.6091 0.1969 1.0
H H7 4 0.0464 0.6859 0.4532 1.0
H H8 4 0.0643 0.0500 0.1236 1.0
H H9 4 0.0712 0.0748 0.2347 1.0
H H10 4 0.0757 0.1770 0.5765 1.0
H H11 4 0.0776 0.2434 0.4544 1.0
H H12 4 0.0785 0.5341 0.5574 1.0
H H13 4 0.0826 0.5669 0.5139 1.0
H H14 4 0.0839 0.1066 0.9160 1.0
H H15 4 0.0859 0.6478 0.0296 1.0
H H16 4 0.0932 0.0008 0.4953 1.0
H H17 4 0.0950 0.0745 0.4316 1.0
H H18 4 0.1083 0.6683 0.8081 1.0
H H19 4 0.1093 0.5664 0.0676 1.0
H H20 4 0.1146 0.1302 0.8550 1.0
H H21 4 0.1219 0.1629 0.1386 1.0
H H22 4 0.1298 0.6491 0.1520 1.0
H H23 4 0.1320 0.2006 0.3325 1.0
H H24 4 0.1389 0.6722 0.6454 1.0
H H25 4 0.1406 0.1469 0.0520 1.0
H H26 4 0.1461 0.0910 0.7948 1.0
H H27 4 0.1463 0.6355 0.5545 1.0
H H28 4 0.1466 0.1199 0.0083 1.0
H H29 4 0.1491 0.1653 0.2293 1.0
H H30 4 0.1512 0.5577 0.7113 1.0
H H31 4 0.1655 0.5662 0.2630 1.0
H H32 4 0.1675 0.0617 0.5369 1.0
H H33 4 0.1912 0.1580 0.6744 1.0
H H34 4 0.1987 0.7089 0.6160 1.0
H H35 4 0.2033 0.6793 0.4408 1.0
H H36 4 0.2163 0.7139 0.2191 1.0
H H37 4 0.2340 0.5537 0.9848 1.0
H H38 4 0.2394 0.5177 0.8067 1.0
H H39 4 0.2410 0.6884 0.9022 1.0
H H40 4 0.2410 0.6291 0.1467 1.0
H H41 4 0.2449 0.0630 0.6291 1.0
H H42 4 0.2496 0.1645 0.0455 1.0
H H43 4 0.2504 0.7029 0.3231 1.0
H H44 4 0.2508 0.5304 0.5012 1.0
H H45 4 0.2526 0.0146 0.2376 1.0
H H46 4 0.2661 0.2287 0.6089 1.0
H H47 4 0.2709 0.7022 0.0217 1.0
H H48 4 0.2712 0.2386 0.8029 1.0
H H49 4 0.2795 0.0804 0.7064 1.0
H H50 4 0.2935 0.6172 0.2182 1.0
H H51 4 0.2965 0.5431 0.3575 1.0
H H52 4 0.3057 0.6117 0.5386 1.0
H H53 4 0.3072 0.1934 0.9707 1.0
H H54 4 0.3072 0.0169 0.5238 1.0
H H55 4 0.3099 0.2208 0.2186 1.0
H H56 4 0.3170 0.0057 0.4297 1.0
H H57 4 0.3185 0.6244 0.3956 1.0
H H58 4 0.3440 0.7341 0.8590 1.0
H H59 4 0.3460 0.0746 0.8064 1.0
H H60 4 0.3530 0.2497 0.4399 1.0
H H61 4 0.3555 0.0043 0.0399 1.0
H H62 4 0.3632 0.1955 0.8728 1.0
H H63 4 0.3634 0.6362 0.2959 1.0
H H64 4 0.3668 0.0568 0.6619 1.0
H H65 4 0.3685 0.6370 0.0546 1.0
H H66 4 0.3732 0.6949 0.7348 1.0
H H67 4 0.3737 0.2011 0.3007 1.0
H H68 4 0.3883 0.1881 0.5185 1.0
H H69 4 0.3912 0.2009 0.6281 1.0
H H70 4 0.3952 0.1342 0.7772 1.0
H H71 4 0.3995 0.1830 0.3704 1.0
H H72 4 0.4117 0.2086 0.7219 1.0
H H73 4 0.4118 0.7286 0.2065 1.0
H H74 4 0.4130 0.7086 0.9845 1.0
H H75 4 0.4142 0.0617 0.9714 1.0
H H76 4 0.4199 0.5231 0.8179 1.0
H H77 4 0.4316 0.7408 0.3165 1.0
H H78 4 0.4339 0.1311 0.4877 1.0
H H79 4 0.4434 0.7348 0.1345 1.0
H H80 4 0.4470 0.7272 0.9458 1.0
H H81 4 0.4503 0.0187 0.6147 1.0
H H82 4 0.4540 0.6759 0.6033 1.0
H H83 4 0.4745 0.5095 0.3954 1.0
H H84 4 0.4851 0.1361 0.9545 1.0
H H85 4 0.4970 0.5026 0.9413 1.0
H H86 4 0.4985 0.6314 0.4103 1.0
C C87 4 0.0108 0.1794 0.5807 1.0
C C88 4 0.0111 0.6007 0.8958 1.0
C C89 4 0.0159 0.1439 0.7461 1.0
C C90 4 0.0340 0.1148 0.1725 1.0
C C91 4 0.0363 0.5436 0.2089 1.0
C C92 4 0.0474 0.5244 0.8140 1.0
C C93 4 0.0536 0.6189 0.7938 1.0
C C94 4 0.0609 0.7388 0.4367 1.0
C C95 4 0.0880 0.2352 0.4293 1.0
C C96 4 0.0925 0.1758 0.9069 1.0
C C97 4 0.0979 0.0745 0.7675 1.0
C C98 4 0.0987 0.1340 0.4155 1.0
C C99 4 0.1028 0.0948 0.1481 1.0
C C100 4 0.1069 0.5984 0.8892 1.0
C C101 4 0.1087 0.5187 0.2488 1.0
C C102 4 0.1098 0.0991 0.2174 1.0
C C103 4 0.1099 0.1902 0.8707 1.0
C C104 4 0.1145 0.1157 0.3791 1.0
C C105 4 0.1204 0.2082 0.3574 1.0
C C106 4 0.1234 0.5637 0.5439 1.0
C C107 4 0.1373 0.5951 0.0475 1.0
C C108 4 0.1541 0.7359 0.4297 1.0
C C109 4 0.1553 0.5068 0.0218 1.0
C C110 4 0.1764 0.6845 0.9065 1.0
C C111 4 0.1838 0.0136 0.2135 1.0
C C112 4 0.1862 0.1194 0.0384 1.0
C C113 4 0.2014 0.7108 0.6446 1.0
C C114 4 0.2029 0.6764 0.1590 1.0
C C115 4 0.2199 0.0062 0.0528 1.0
C C116 4 0.2520 0.5393 0.0145 1.0
C C117 4 0.2559 0.5072 0.8668 1.0
C C118 4 0.2629 0.6863 0.2056 1.0
C C119 4 0.2674 0.1371 0.6855 1.0
C C120 4 0.2891 0.5367 0.5312 1.0
C C121 4 0.2901 0.6388 0.0398 1.0
C C122 4 0.2909 0.5148 0.8342 1.0
C C123 4 0.3025 0.1023 0.6510 1.0
C C124 4 0.3249 0.6982 0.3435 1.0
C C125 4 0.3265 0.2076 0.6344 1.0
C C126 4 0.3368 0.5015 0.9067 1.0
C C127 4 0.3387 0.6054 0.3723 1.0
C C128 4 0.3397 0.2319 0.7032 1.0
C C129 4 0.3495 0.7346 0.7084 1.0
C C130 4 0.3500 0.2387 0.8133 1.0
C C131 4 0.3727 0.2193 0.9678 1.0
C C132 4 0.3920 0.1341 0.8049 1.0
C C133 4 0.3992 0.5183 0.8408 1.0
C C134 4 0.3999 0.2436 0.8602 1.0
C C135 4 0.4007 0.6743 0.3222 1.0
C C136 4 0.4283 0.1998 0.5005 1.0
C C137 4 0.4449 0.5058 0.9138 1.0
C C138 4 0.4498 0.1317 0.9744 1.0
C C139 4 0.4579 0.5846 0.3868 1.0
C C140 4 0.4669 0.7414 0.9756 1.0
C C141 4 0.4762 0.5149 0.8807 1.0
C C142 4 0.4878 0.7059 0.6315 1.0
Cl Cl143 4 0.4818 0.0276 0.2471 1.0
O O144 4 0.1985 0.0404 0.1759 1.0
O O145 4 0.2395 0.6426 0.0684 1.0
O O146 4 0.2811 0.0085 0.0965 1.0
O O147 4 0.3008 0.6635 0.6735 1.0
O O148 4 0.3432 0.2143 0.1669 1.0
O O149 4 0.4738 0.6477 0.4834 1.0
O O150 4 0.4832 0.6080 0.3511 1.0
O O151 4 0.4988 0.1240 0.8372 1.0
]
|
[0.237,0.27,0.408,0.231,0.183,0.286,0.237,0.434,0.291,0.122,0.438,0.401,0.279,0.486,0.439,0.325,0.378,0.365,0.291,0.122,1.0,0.75,0.654,0.598,0.55,0.534,0.454,0.442,0.437,0.435,0.432,0.43,0.43,0.4,0.397,0.391,0.374,0.37,0.369,0.366]
|
COD
|
2227746
|
C13H14N2O3S
|
data_[H28C26S2N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9920]
_cell_length_b [11.7200]
_cell_length_c [12.5420]
_cell_angle_alpha [112.9990]
_cell_angle_beta [91.4920]
_cell_angle_gamma [96.2580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13SN2O3]
_chemical_formula_sum '[H28 C26 S2 N4 O6]'
_cell_volume [669.5418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0231 0.3638 0.7109 1.0
H H1 2 0.0484 0.5274 0.4035 1.0
H H2 2 0.0749 0.2193 0.0942 1.0
H H3 2 0.1038 0.1253 0.6961 1.0
H H4 2 0.1251 0.1594 0.3605 1.0
H H5 2 0.2337 0.6522 0.6247 1.0
H H6 2 0.2414 0.4237 0.0452 1.0
H H7 2 0.2522 0.0070 0.6355 1.0
H H8 2 0.3027 0.2716 0.4588 1.0
H H9 2 0.3060 0.8880 0.0100 1.0
H H10 2 0.3804 0.4328 0.8496 1.0
H H11 2 0.4090 0.7960 0.2130 1.0
H H12 2 0.4097 0.2766 0.2349 1.0
H H13 2 0.4312 0.1520 0.3841 1.0
C C14 2 0.0742 0.2719 0.0546 1.0
C C15 2 0.0945 0.5008 0.6534 1.0
C C16 2 0.1265 0.7571 0.0428 1.0
C C17 2 0.1379 0.4359 0.7210 1.0
C C18 2 0.2554 0.3734 0.0864 1.0
C C19 2 0.2635 0.6077 0.6702 1.0
C C20 2 0.2708 0.1823 0.4194 1.0
C C21 2 0.2769 0.0976 0.6722 1.0
C C22 2 0.3524 0.4777 0.8043 1.0
C C23 2 0.3849 0.1516 0.5889 1.0
C C24 2 0.4733 0.4153 0.1780 1.0
C C25 2 0.4759 0.0896 0.8501 1.0
C C26 2 0.4783 0.6503 0.7542 1.0
S S27 2 0.2582 0.9689 0.8447 1.0
N N28 2 0.3228 0.8570 0.0608 1.0
N N29 2 0.4711 0.1404 0.7718 1.0
O O30 2 0.1215 0.6983 0.1050 1.0
O O31 2 0.2006 0.1278 0.5020 1.0
O O32 2 0.3975 0.7923 0.4021 1.0
]
|
[0.286,0.496,0.315,0.523,0.195,0.255,0.448,0.236,0.169,0.413,0.589,0.255,0.318,0.298,0.223,0.253,0.453,0.35,0.633,0.379,1.0,0.209,0.181,0.138,0.136,0.111,0.099,0.091,0.087,0.085,0.081,0.08,0.078,0.076,0.074,0.073,0.07,0.068,0.065,0.063]
|
COD
|
2219174
|
C13H20Br2N2O2Zn
|
data_[Zn8H160C104Br16N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8840]
_cell_length_b [14.3740]
_cell_length_c [14.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH20C13Br2(NO)2]
_chemical_formula_sum '[Zn8 H160 C104 Br16 N16 O16]'
_cell_volume [3507.4132]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2261 0.1616 0.6809 1.0
H H1 8 0.0079 0.4078 0.6696 1.0
H H2 8 0.0272 0.4517 0.1181 1.0
H H3 8 0.0389 0.2605 0.8872 1.0
H H4 8 0.0413 0.4076 0.9450 1.0
H H5 8 0.0473 0.1870 0.3924 1.0
H H6 8 0.0509 0.2930 0.1121 1.0
H H7 8 0.0771 0.2959 0.8163 1.0
H H8 8 0.1097 0.1249 0.0029 1.0
H H9 8 0.1211 0.0166 0.0073 1.0
H H10 8 0.1295 0.2975 0.9299 1.0
H H11 8 0.1538 0.3646 0.5838 1.0
H H12 8 0.1554 0.0771 0.9457 1.0
H H13 8 0.1680 0.4407 0.7233 1.0
H H14 8 0.1713 0.1520 0.3995 1.0
H H15 8 0.1747 0.3335 0.7443 1.0
H H16 8 0.1828 0.1536 0.1818 1.0
H H17 8 0.1906 0.0461 0.2009 1.0
H H18 8 0.2359 0.4217 0.6219 1.0
H H19 8 0.2464 0.4665 0.9055 1.0
H H20 8 0.2492 0.3667 0.9207 1.0
C C21 8 0.0022 0.3135 0.1140 1.0
C C22 8 0.0121 0.4091 0.3825 1.0
C C23 8 0.0459 0.3988 0.8834 1.0
C C24 8 0.0554 0.2503 0.3869 1.0
C C25 8 0.0754 0.3052 0.8788 1.0
C C26 8 0.0835 0.4402 0.3797 1.0
C C27 8 0.1272 0.2825 0.3792 1.0
C C28 8 0.1426 0.3790 0.3754 1.0
C C29 8 0.1458 0.0750 0.0041 1.0
C C30 8 0.1826 0.2104 0.3813 1.0
C C31 8 0.2018 0.3861 0.7300 1.0
C C32 8 0.2085 0.3692 0.6362 1.0
C C33 8 0.2170 0.0998 0.1873 1.0
Br Br34 8 0.0850 0.1295 0.6156 1.0
Br Br35 8 0.2249 0.3525 0.1442 1.0
N N36 8 0.2234 0.0849 0.0895 1.0
N N37 8 0.2463 0.2150 0.3615 1.0
O O38 8 0.1034 0.4652 0.8750 1.0
O O39 8 0.2106 0.4129 0.3728 1.0
]
|
[0.29,0.369,0.443,0.435,0.183,0.565,0.177,0.561,0.84,0.627,0.36,0.639,0.433,0.974,0.369,0.264,0.393,0.461,0.263,0.428,1.0,0.496,0.332,0.29,0.283,0.257,0.245,0.218,0.215,0.182,0.165,0.161,0.159,0.159,0.158,0.135,0.132,0.129,0.123,0.119]
|
COD
|
2206508
|
C20H20Cl2N4PtS4
|
data_[H20Pt1C20S4N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3372]
_cell_length_b [9.0754]
_cell_length_c [10.1261]
_cell_angle_alpha [99.7090]
_cell_angle_beta [114.1420]
_cell_angle_gamma [104.8710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20PtC20S4(N2Cl)2]
_chemical_formula_sum '[H20 Pt1 C20 S4 N4 Cl2]'
_cell_volume [642.4043]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1652 0.0353 0.3202 1.0
H H1 2 0.1783 0.5996 0.2677 1.0
H H2 2 0.1886 0.5143 0.8946 1.0
H H3 2 0.2122 0.3627 0.6968 1.0
H H4 2 0.2616 0.0837 0.5698 1.0
H H5 2 0.2759 0.6447 0.5242 1.0
H H6 2 0.3119 0.2959 0.1828 1.0
H H7 2 0.3139 0.8855 0.6759 1.0
H H8 2 0.4193 0.7597 0.0517 1.0
H H9 2 0.4699 0.4647 0.6616 1.0
Pt Pt10 1 0.0000 0.0000 0.0000 1.0
C C11 2 0.1565 0.8184 0.2622 1.0
C C12 2 0.1934 0.6970 0.3276 1.0
C C13 2 0.2438 0.9854 0.5094 1.0
C C14 2 0.2521 0.7247 0.4813 1.0
C C15 2 0.2762 0.8689 0.5728 1.0
C C16 2 0.2919 0.5535 0.8791 1.0
C C17 2 0.3051 0.4621 0.7601 1.0
C C18 2 0.4119 0.2379 0.0490 1.0
C C19 2 0.4299 0.7006 0.9732 1.0
C C20 2 0.4582 0.5230 0.7397 1.0
S S21 2 0.0770 0.7838 0.0690 1.0
S S22 2 0.2411 0.0517 0.9319 1.0
N N23 2 0.1851 0.9594 0.3576 1.0
N N24 2 0.4062 0.3311 0.1668 1.0
Cl Cl25 2 0.1794 0.2980 0.3480 1.0
]
|
[0.246,0.25,0.285,0.371,0.315,0.165,0.378,0.39,0.405,0.317,0.212,0.381,0.339,0.38,0.429,0.449,0.482,0.224,0.501,0.146,1.0,0.943,0.835,0.748,0.614,0.611,0.593,0.56,0.537,0.528,0.515,0.445,0.443,0.439,0.436,0.428,0.426,0.406,0.395,0.388]
|
COD
|
2243870
|
C14H11NO2
|
data_[H88C112N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [28.2900]
_cell_length_b [3.9052]
_cell_length_c [20.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14NO2]
_chemical_formula_sum '[H88 C112 N8 O16]'
_cell_volume [2153.9638]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0059 0.7328 0.4587 1.0
H H1 4 0.0201 0.2300 0.7880 1.0
H H2 4 0.0286 0.0089 0.1495 1.0
H H3 4 0.0724 0.5440 0.0864 1.0
H H4 4 0.0978 0.0950 0.2730 1.0
H H5 4 0.1371 0.0020 0.3416 1.0
H H6 4 0.1394 0.1428 0.8065 1.0
H H7 4 0.1408 0.0937 0.6737 1.0
H H8 4 0.1813 0.1000 0.9469 1.0
H H9 4 0.2301 0.1165 0.7214 1.0
H H10 4 0.2470 0.5350 0.8492 1.0
H H11 4 0.2656 0.7120 0.6048 1.0
H H12 4 0.2776 0.1640 0.5082 1.0
H H13 4 0.3300 0.0270 0.7705 1.0
H H14 4 0.3569 0.6146 0.0474 1.0
H H15 4 0.3634 0.5070 0.6958 1.0
H H16 4 0.3851 0.1543 0.6813 1.0
H H17 4 0.4136 0.0060 0.1771 1.0
H H18 4 0.4214 0.5837 0.5266 1.0
H H19 4 0.4759 0.0219 0.6120 1.0
H H20 4 0.4824 0.5811 0.7735 1.0
H H21 4 0.4874 0.2414 0.4635 1.0
C C22 4 0.0053 0.5023 0.3692 1.0
C C23 4 0.0256 0.6355 0.4338 1.0
C C24 4 0.0351 0.1431 0.8314 1.0
C C25 4 0.0767 0.6205 0.4609 1.0
C C26 4 0.0856 0.1628 0.8559 1.0
C C27 4 0.1037 0.5985 0.0829 1.0
C C28 4 0.1059 0.0292 0.9219 1.0
C C29 4 0.1100 0.7345 0.5243 1.0
C C30 4 0.1179 0.1840 0.3156 1.0
C C31 4 0.1445 0.5181 0.1349 1.0
C C32 4 0.1574 0.6466 0.5201 1.0
C C33 4 0.1925 0.6021 0.1306 1.0
C C34 4 0.1991 0.7237 0.5728 1.0
C C35 4 0.2351 0.0010 0.6838 1.0
C C36 4 0.2731 0.0821 0.4638 1.0
C C37 4 0.3077 0.7303 0.8823 1.0
C C38 4 0.3120 0.6176 0.9498 1.0
C C39 4 0.3472 0.5913 0.3701 1.0
C C40 4 0.3549 0.6896 0.0032 1.0
C C41 4 0.3899 0.5248 0.4235 1.0
C C42 4 0.3931 0.1218 0.2007 1.0
C C43 4 0.3936 0.6322 0.4911 1.0
C C44 4 0.3982 0.1862 0.8219 1.0
C C45 4 0.4197 0.1540 0.2752 1.0
C C46 4 0.4228 0.1531 0.8923 1.0
C C47 4 0.4669 0.0293 0.3025 1.0
C C48 4 0.4707 0.2200 0.4173 1.0
C C49 4 0.4923 0.0629 0.3722 1.0
N N50 4 0.1547 0.0107 0.9583 1.0
N N51 4 0.3523 0.0391 0.8093 1.0
O O52 4 0.2340 0.1520 0.4203 1.0
O O53 4 0.2437 0.6303 0.5669 1.0
O O54 4 0.2673 0.6687 0.8298 1.0
O O55 4 0.2780 0.5536 0.1828 1.0
]
|
[0.82,0.814,0.811,0.263,0.829,0.522,0.291,0.099,0.262,0.072,0.545,0.272,0.144,0.522,0.844,0.811,0.808,0.601,0.448,0.304,1.0,0.558,0.336,0.291,0.268,0.232,0.16,0.149,0.134,0.123,0.116,0.115,0.111,0.107,0.104,0.101,0.093,0.087,0.084,0.08]
|
COD
|
2230689
|
C12H13ClN2O3
|
data_[H52C48N8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.4862]
_cell_length_b [9.6237]
_cell_length_c [13.2433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C12N2ClO3]
_chemical_formula_sum '[H52 C48 N8 Cl4 O12]'
_cell_volume [1209.0119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0116 0.4868 0.2455 1.0
H H1 4 0.0680 0.0056 0.5947 1.0
H H2 4 0.0797 0.6079 0.4654 1.0
H H3 4 0.1113 0.2542 0.0012 1.0
H H4 4 0.1286 0.8528 0.6146 1.0
H H5 4 0.1359 0.2301 0.5925 1.0
H H6 4 0.1450 0.1674 0.3271 1.0
H H7 4 0.1483 0.8579 0.1244 1.0
H H8 4 0.1556 0.4447 0.1058 1.0
H H9 4 0.2041 0.3402 0.6689 1.0
H H10 4 0.2155 0.9601 0.5464 1.0
H H11 4 0.2263 0.6523 0.3272 1.0
H H12 4 0.2378 0.7606 0.7571 1.0
C C13 4 0.0078 0.9100 0.2974 1.0
C C14 4 0.0296 0.1083 0.7868 1.0
C C15 4 0.0519 0.2720 0.0574 1.0
C C16 4 0.0614 0.6853 0.4227 1.0
C C17 4 0.0785 0.3848 0.1197 1.0
C C18 4 0.1223 0.8240 0.2767 1.0
C C19 4 0.1484 0.7116 0.3403 1.0
C C20 4 0.1531 0.9058 0.8559 1.0
C C21 4 0.1538 0.9508 0.6053 1.0
C C22 4 0.1689 0.2437 0.6627 1.0
C C23 4 0.2119 0.8569 0.1846 1.0
C C24 4 0.2416 0.2063 0.3264 1.0
N N25 4 0.1333 0.0051 0.7799 1.0
N N26 4 0.2279 0.0017 0.6960 1.0
Cl Cl27 4 0.2474 0.6522 0.9128 1.0
O O28 4 0.0508 0.2238 0.7320 1.0
O O29 4 0.0738 0.5993 0.6614 1.0
O O30 4 0.0939 0.9109 0.9362 1.0
]
|
[0.148,0.244,0.244,0.384,0.384,0.218,0.208,0.208,0.267,0.276,0.276,0.267,0.371,0.371,0.374,0.326,0.384,0.547,0.677,0.54,1.0,0.97,0.955,0.83,0.816,0.695,0.638,0.631,0.582,0.576,0.575,0.574,0.547,0.537,0.499,0.43,0.413,0.393,0.39,0.366]
|
COD
|
2237315
|
C19H21F3N2O2S
|
data_[H42C38S2N4O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5044]
_cell_length_b [9.8389]
_cell_length_c [12.1473]
_cell_angle_alpha [72.0360]
_cell_angle_beta [77.0240]
_cell_angle_gamma [62.3840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C19SN2O2F3]
_chemical_formula_sum '[H42 C38 S2 N4 O4 F6]'
_cell_volume [952.9549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0038 0.0616 0.3464 1.0
H H1 2 0.0465 0.8048 0.1654 1.0
H H2 2 0.1120 0.6221 0.1819 1.0
H H3 2 0.1208 0.5447 0.9957 1.0
H H4 2 0.1364 0.9567 0.2665 1.0
H H5 2 0.1394 0.1108 0.2758 1.0
H H6 2 0.1413 0.1949 0.0277 1.0
H H7 2 0.1818 0.6756 0.8079 1.0
H H8 2 0.1908 0.9000 0.0213 1.0
H H9 2 0.2211 0.7187 0.4284 1.0
H H10 2 0.2231 0.8998 0.8237 1.0
H H11 2 0.2440 0.1088 0.4407 1.0
H H12 2 0.2835 0.5124 0.0328 1.0
H H13 2 0.3190 0.5041 0.8378 1.0
H H14 2 0.3265 0.7275 0.0473 1.0
H H15 2 0.3724 0.5776 0.5826 1.0
H H16 2 0.3862 0.8658 0.8617 1.0
H H17 2 0.3947 0.9687 0.5964 1.0
H H18 2 0.4054 0.1488 0.0148 1.0
H H19 2 0.4258 0.2618 0.6699 1.0
H H20 2 0.4506 0.8269 0.1637 1.0
C C21 2 0.0483 0.7240 0.1346 1.0
C C22 2 0.1146 0.0231 0.3176 1.0
C C23 2 0.1209 0.2591 0.8558 1.0
C C24 2 0.1307 0.3523 0.6376 1.0
C C25 2 0.1973 0.2092 0.9549 1.0
C C26 2 0.1988 0.5868 0.9836 1.0
C C27 2 0.2083 0.2838 0.7485 1.0
C C28 2 0.2156 0.9293 0.4183 1.0
C C29 2 0.2407 0.8003 0.9986 1.0
C C30 2 0.2560 0.7693 0.4621 1.0
C C31 2 0.2667 0.6058 0.8578 1.0
C C32 2 0.2694 0.0018 0.4695 1.0
C C33 2 0.3078 0.8246 0.8727 1.0
C C34 2 0.3464 0.6848 0.5541 1.0
C C35 2 0.3565 0.1800 0.9473 1.0
C C36 2 0.3601 0.9183 0.5623 1.0
C C37 2 0.3681 0.2493 0.7421 1.0
C C38 2 0.3991 0.7588 0.6045 1.0
C C39 2 0.4417 0.1970 0.8411 1.0
S S40 2 0.4893 0.3484 0.2745 1.0
N N41 2 0.1237 0.7373 0.0156 1.0
N N42 2 0.3821 0.6722 0.8413 1.0
O O43 2 0.3925 0.2747 0.2714 1.0
O O44 2 0.4186 0.5118 0.2749 1.0
F F45 2 0.0214 0.5000 0.6317 1.0
F F46 2 0.0560 0.2734 0.6252 1.0
F F47 2 0.2330 0.3555 0.5436 1.0
]
|
[0.201,0.251,0.248,0.278,0.233,0.222,0.342,0.565,0.198,0.476,0.209,0.273,0.438,0.354,0.368,0.306,0.464,0.267,0.128,0.452,1.0,0.7,0.645,0.454,0.443,0.392,0.381,0.368,0.333,0.304,0.304,0.3,0.297,0.289,0.275,0.257,0.252,0.25,0.249,0.241]
|
COD
|
2229703
|
C22H21N3O4S
|
data_[H84C88S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1165]
_cell_length_b [13.5678]
_cell_length_c [15.3183]
_cell_angle_alpha [102.7230]
_cell_angle_beta [105.9490]
_cell_angle_gamma [90.9750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C22SN3O4]
_chemical_formula_sum '[H84 C88 S4 N12 O16]'
_cell_volume [2159.5072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0068 0.6709 0.1583 1.0
H H1 2 0.0092 0.0079 0.0826 1.0
H H2 2 0.0154 0.5559 0.7038 1.0
H H3 2 0.0186 0.3627 0.0155 1.0
H H4 2 0.0190 0.8239 0.9051 1.0
H H5 2 0.0205 0.7409 0.3036 1.0
H H6 2 0.0500 0.6523 0.6043 1.0
H H7 2 0.0879 0.6331 0.8743 1.0
H H8 2 0.1049 0.9239 0.3587 1.0
H H9 2 0.1190 0.0708 0.8266 1.0
H H10 2 0.1195 0.1831 0.4585 1.0
H H11 2 0.1512 0.0067 0.7387 1.0
H H12 2 0.1658 0.0913 0.5019 1.0
H H13 2 0.1677 0.3542 0.5385 1.0
H H14 2 0.1728 0.6599 0.6866 1.0
H H15 2 0.1800 0.6835 0.5924 1.0
H H16 2 0.1975 0.3878 0.3049 1.0
H H17 2 0.2024 0.9100 0.5077 1.0
H H18 2 0.2327 0.3110 0.0773 1.0
H H19 2 0.2421 0.0141 0.8388 1.0
H H20 2 0.2426 0.1973 0.5417 1.0
H H21 2 0.2465 0.4292 0.8926 1.0
H H22 2 0.2765 0.0845 0.3272 1.0
H H23 2 0.2912 0.5248 0.4126 1.0
H H24 2 0.2990 0.4212 0.1096 1.0
H H25 2 0.3017 0.6190 0.1747 1.0
H H26 2 0.3089 0.1304 0.7624 1.0
H H27 2 0.3123 0.1638 0.0389 1.0
H H28 2 0.3313 0.8398 0.9447 1.0
H H29 2 0.3342 0.8515 0.0493 1.0
H H30 2 0.3474 0.4546 0.4799 1.0
H H31 2 0.3508 0.3355 0.0462 1.0
H H32 2 0.4087 0.6126 0.0643 1.0
H H33 2 0.4130 0.4711 0.4051 1.0
H H34 2 0.4143 0.8492 0.2832 1.0
H H35 2 0.4572 0.8756 0.0242 1.0
H H36 2 0.4620 0.5151 0.7480 1.0
H H37 2 0.4759 0.3486 0.6873 1.0
H H38 2 0.4795 0.7435 0.6944 1.0
H H39 2 0.4825 0.8177 0.5830 1.0
H H40 2 0.4841 0.9608 0.1764 1.0
H H41 2 0.4871 0.1634 0.5667 1.0
C C42 2 0.0097 0.3116 0.6761 1.0
C C43 2 0.0109 0.5907 0.2889 1.0
C C44 2 0.0324 0.4897 0.6814 1.0
C C45 2 0.0423 0.1577 0.1422 1.0
C C46 2 0.0581 0.0558 0.1340 1.0
C C47 2 0.0674 0.6314 0.0006 1.0
C C48 2 0.0758 0.2906 0.6101 1.0
C C49 2 0.0834 0.5681 0.2191 1.0
C C50 2 0.1014 0.4680 0.6176 1.0
C C51 2 0.1221 0.3681 0.5818 1.0
C C52 2 0.1300 0.6250 0.0899 1.0
C C53 2 0.1314 0.6292 0.9345 1.0
C C54 2 0.1378 0.6419 0.6200 1.0
C C55 2 0.1481 0.0261 0.2034 1.0
C C56 2 0.1599 0.1633 0.5152 1.0
C C57 2 0.1857 0.0501 0.7997 1.0
C C58 2 0.1874 0.9065 0.3737 1.0
C C59 2 0.1948 0.2017 0.2789 1.0
C C60 2 0.2166 0.1011 0.2781 1.0
C C61 2 0.2336 0.2319 0.8301 1.0
C C62 2 0.2457 0.8986 0.4629 1.0
C C63 2 0.2498 0.8889 0.3052 1.0
C C64 2 0.2581 0.6202 0.1138 1.0
C C65 2 0.2594 0.6212 0.9573 1.0
C C66 2 0.2761 0.2829 0.3579 1.0
C C67 2 0.2942 0.4147 0.8508 1.0
C C68 2 0.3061 0.3154 0.8103 1.0
C C69 2 0.3120 0.3503 0.0959 1.0
C C70 2 0.3223 0.6173 0.0478 1.0
C C71 2 0.3337 0.4644 0.4178 1.0
C C72 2 0.3530 0.4922 0.8291 1.0
C C73 2 0.3640 0.1494 0.0929 1.0
C C74 2 0.3678 0.8787 0.0074 1.0
C C75 2 0.3690 0.8737 0.4865 1.0
C C76 2 0.3716 0.8622 0.3284 1.0
C C77 2 0.3926 0.0503 0.0949 1.0
C C78 2 0.4130 0.2259 0.1714 1.0
C C79 2 0.4157 0.9226 0.6575 1.0
C C80 2 0.4217 0.4655 0.7658 1.0
C C81 2 0.4294 0.3649 0.7298 1.0
C C82 2 0.4307 0.8547 0.4184 1.0
C C83 2 0.4657 0.0273 0.1753 1.0
C C84 2 0.4873 0.2045 0.2528 1.0
C C85 2 0.4884 0.8943 0.7451 1.0
S S86 2 0.1698 0.8962 0.1901 1.0
S S87 2 0.3434 0.6219 0.8748 1.0
N N88 2 0.0632 0.6284 0.1568 1.0
N N89 2 0.1080 0.2317 0.2127 1.0
N N90 2 0.2535 0.1389 0.7925 1.0
N N91 2 0.2570 0.3775 0.3507 1.0
N N92 2 0.3749 0.2878 0.7510 1.0
N N93 2 0.4311 0.8641 0.5776 1.0
O O94 2 0.0891 0.1899 0.5793 1.0
O O95 2 0.1536 0.5388 0.5856 1.0
O O96 2 0.1542 0.5006 0.2175 1.0
O O97 2 0.1614 0.2526 0.8785 1.0
O O98 2 0.3395 0.9808 0.0133 1.0
O O99 2 0.3503 0.9941 0.6584 1.0
O O100 2 0.3556 0.2609 0.4233 1.0
O O101 2 0.3918 0.3254 0.1774 1.0
]
|
[0.258,0.273,0.232,0.299,0.244,0.316,0.236,0.25,0.25,0.235,0.282,0.281,0.333,0.3,0.248,0.28,0.368,0.228,0.185,0.261,1.0,0.79,0.755,0.676,0.604,0.483,0.372,0.369,0.357,0.345,0.324,0.315,0.249,0.245,0.244,0.202,0.195,0.194,0.19,0.189]
|
COD
|
2211180
|
C20H11BrCuN5S4
|
data_[Cu4H44C80S16Br4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0540]
_cell_length_b [26.3290]
_cell_length_c [7.5005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH11C20S4BrN5]
_chemical_formula_sum '[Cu4 H44 C80 S16 Br4 N20]'
_cell_volume [2321.7360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2373 0.7257 0.9628 1.0
H H1 4 0.0792 0.2469 0.4297 1.0
H H2 4 0.0962 0.1599 0.4481 1.0
H H3 4 0.1108 0.0229 0.0424 1.0
H H4 4 0.1132 0.0615 0.3154 1.0
H H5 4 0.2133 0.0886 0.6034 1.0
H H6 4 0.2791 0.0113 0.9500 1.0
H H7 4 0.3462 0.0932 0.6439 1.0
H H8 4 0.4180 0.2398 0.0854 1.0
H H9 4 0.4333 0.1727 0.6057 1.0
H H10 4 0.4424 0.0786 0.4062 1.0
H H11 4 0.4470 0.0396 0.1334 1.0
C C12 4 0.0629 0.5774 0.8725 1.0
C C13 4 0.1447 0.6172 0.9143 1.0
C C14 4 0.1464 0.6114 0.4095 1.0
C C15 4 0.1504 0.2319 0.4657 1.0
C C16 4 0.1610 0.1801 0.4772 1.0
C C17 4 0.1791 0.0341 0.1154 1.0
C C18 4 0.1807 0.0572 0.2766 1.0
C C19 4 0.2034 0.6592 0.4441 1.0
C C20 4 0.2473 0.2387 0.0086 1.0
C C21 4 0.2532 0.6102 0.0080 1.0
C C22 4 0.2664 0.1572 0.5310 1.0
C C23 4 0.2766 0.1009 0.5552 1.0
C C24 4 0.2790 0.0273 0.0607 1.0
C C25 4 0.2961 0.5611 0.0712 1.0
C C26 4 0.3121 0.6634 0.5361 1.0
C C27 4 0.3532 0.2399 0.5592 1.0
C C28 4 0.3619 0.1876 0.5707 1.0
C C29 4 0.3752 0.0673 0.3305 1.0
C C30 4 0.3784 0.0440 0.1688 1.0
C C31 4 0.3818 0.6204 0.5979 1.0
S S32 4 0.0948 0.6769 0.8406 1.0
S S33 4 0.1225 0.7118 0.3624 1.0
S S34 4 0.3470 0.6610 0.0629 1.0
S S35 4 0.3737 0.7226 0.5871 1.0
Br Br36 4 0.2311 0.1671 0.9998 1.0
N N37 4 0.0071 0.0477 0.6628 1.0
N N38 4 0.0978 0.5739 0.3795 1.0
N N39 4 0.2778 0.0738 0.3804 1.0
N N40 4 0.3319 0.5230 0.1247 1.0
N N41 4 0.4396 0.5867 0.6492 1.0
]
|
[0.281,0.27,0.075,0.295,0.576,0.183,0.933,0.31,0.735,0.893,0.685,0.813,0.743,0.35,0.559,0.752,0.912,0.189,0.656,0.942,1.0,0.36,0.358,0.188,0.15,0.145,0.138,0.127,0.108,0.101,0.093,0.081,0.079,0.069,0.061,0.061,0.059,0.056,0.049,0.048]
|
COD
|
2102072
|
Bi24Cl10O31
|
data_[Bi48Cl20O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.0330]
_cell_length_b [7.9745]
_cell_length_c [29.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Bi24Cl10O31]
_chemical_formula_sum '[Bi48 Cl20 O62]'
_cell_volume [2363.8312]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0673 0.1552 0.9084 1.0
Bi Bi1 4 0.0790 0.3443 0.6955 1.0
Bi Bi2 4 0.0895 0.1510 0.1861 1.0
Bi Bi3 4 0.0966 0.3784 0.4028 1.0
Bi Bi4 4 0.2080 0.1038 0.7825 1.0
Bi Bi5 4 0.2459 0.1193 0.0729 1.0
Bi Bi6 4 0.2459 0.3764 0.2852 1.0
Bi Bi7 4 0.2541 0.3461 0.5733 1.0
Bi Bi8 4 0.3993 0.3809 0.1626 1.0
Bi Bi9 4 0.4054 0.1230 0.6664 1.0
Bi Bi10 4 0.4287 0.1242 0.9548 1.0
Bi Bi11 4 0.4390 0.3761 0.4533 1.0
Cl Cl12 4 0.1890 0.1264 0.4870 1.0
Cl Cl13 4 0.1963 0.3798 0.9909 1.0
Cl Cl14 4 0.3381 0.3731 0.8700 1.0
Cl Cl15 4 0.3449 0.1233 0.3684 1.0
Cl Cl16 2 0.5000 0.1151 0.2500 1.0
Cl Cl17 2 0.5000 0.3687 0.7500 1.0
O O18 4 0.0152 0.3990 0.6008 1.0
O O19 4 0.0610 0.1220 0.8389 1.0
O O20 4 0.0710 0.2310 0.1059 1.0
O O21 4 0.0820 0.3690 0.3317 1.0
O O22 4 0.1380 0.1160 0.5952 1.0
O O23 4 0.1392 0.1530 0.2658 1.0
O O24 4 0.1400 0.3980 0.7683 1.0
O O25 4 0.2203 0.3720 0.2017 1.0
O O26 4 0.2270 0.1260 0.7046 1.0
O O27 4 0.3074 0.3676 0.6454 1.0
O O28 4 0.3093 0.1240 0.1458 1.0
O O29 4 0.3800 0.3760 0.0881 1.0
O O30 4 0.3946 0.1300 0.5863 1.0
O O31 4 0.4688 0.3756 0.5282 1.0
O O32 4 0.4777 0.1240 0.0277 1.0
O O33 2 0.0000 0.1430 0.7500 1.0
]
|
[0.542,0.335,0.359,0.335,0.398,0.399,0.787,0.677,0.695,0.626,0.714,0.55,0.629,0.575,0.547,0.886,0.498,0.726,0.557,0.941,1.0,0.806,0.777,0.761,0.721,0.512,0.476,0.437,0.427,0.389,0.371,0.369,0.329,0.327,0.324,0.318,0.304,0.296,0.286,0.281]
|
COD
|
2213152
|
C64H78Co3N12O18
|
data_[Co6H156C128N24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2379]
_cell_length_b [11.1660]
_cell_length_c [25.9850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co3H78C64(N2O3)6]
_chemical_formula_sum '[Co6 H156 C128 N24 O36]'
_cell_volume [3527.4825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0841 0.6662 0.5975 1.0
Co Co1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0069 0.1522 0.5802 1.0
H H3 4 0.0072 0.5856 0.2531 1.0
H H4 4 0.0345 0.0737 0.5333 1.0
H H5 4 0.0377 0.5300 0.6600 1.0
H H6 4 0.0616 0.1579 0.7145 1.0
H H7 4 0.0880 0.5894 0.9556 1.0
H H8 4 0.0962 0.7198 0.2066 1.0
H H9 4 0.1073 0.2491 0.6764 1.0
H H10 4 0.1130 0.1680 0.4151 1.0
H H11 4 0.1325 0.1121 0.6720 1.0
H H12 4 0.1426 0.5553 0.7460 1.0
H H13 4 0.1450 0.0030 0.1540 1.0
H H14 4 0.1562 0.1425 0.7931 1.0
H H15 4 0.1831 0.7220 0.3884 1.0
H H16 4 0.2007 0.5925 0.0989 1.0
H H17 4 0.2081 0.0336 0.3725 1.0
H H18 4 0.2239 0.5734 0.7926 1.0
H H19 4 0.2465 0.2046 0.5757 1.0
H H20 4 0.2582 0.6189 0.2984 1.0
H H21 4 0.3005 0.7233 0.2655 1.0
H H22 4 0.3092 0.2047 0.1895 1.0
H H23 4 0.3108 0.6572 0.9350 1.0
H H24 4 0.3161 0.0715 0.5188 1.0
H H25 4 0.3162 0.6031 0.6453 1.0
H H26 4 0.3381 0.5913 0.2568 1.0
H H27 4 0.3446 0.1624 0.9195 1.0
H H28 4 0.3617 0.1378 0.4405 1.0
H H29 4 0.3641 0.1705 0.7026 1.0
H H30 4 0.3658 0.5030 0.1193 1.0
H H31 4 0.3669 0.2301 0.2454 1.0
H H32 4 0.3981 0.1487 0.3280 1.0
H H33 4 0.4147 0.5652 0.5234 1.0
H H34 4 0.4218 0.5110 0.3567 1.0
H H35 4 0.4266 0.7355 0.0031 1.0
H H36 4 0.4398 0.0283 0.3454 1.0
H H37 4 0.4754 0.0937 0.1299 1.0
H H38 4 0.4851 0.6805 0.6664 1.0
H H39 4 0.4881 0.7197 0.8646 1.0
H H40 4 0.4919 0.0260 0.1831 1.0
C C41 4 0.0178 0.6282 0.9547 1.0
C C42 4 0.0194 0.1012 0.2812 1.0
C C43 4 0.0283 0.7370 0.9892 1.0
C C44 4 0.0337 0.6821 0.1904 1.0
C C45 4 0.0886 0.1519 0.3806 1.0
C C46 4 0.1123 0.0433 0.3039 1.0
C C47 4 0.1213 0.5035 0.4031 1.0
C C48 4 0.1223 0.1762 0.6955 1.0
C C49 4 0.1463 0.0706 0.3554 1.0
C C50 4 0.2088 0.0666 0.0698 1.0
C C51 4 0.2153 0.5720 0.4308 1.0
C C52 4 0.2204 0.1710 0.7815 1.0
C C53 4 0.2276 0.6907 0.4166 1.0
C C54 4 0.2548 0.1467 0.0318 1.0
C C55 4 0.2592 0.6398 0.1129 1.0
C C56 4 0.2663 0.2322 0.5443 1.0
C C57 4 0.2849 0.1063 0.9847 1.0
C C58 4 0.2855 0.5230 0.4710 1.0
C C59 4 0.3052 0.7374 0.9439 1.0
C C60 4 0.3077 0.1519 0.5099 1.0
C C61 4 0.3196 0.6482 0.2821 1.0
C C62 4 0.3240 0.2354 0.7158 1.0
C C63 4 0.3248 0.1888 0.9510 1.0
C C64 4 0.3257 0.6845 0.6396 1.0
C C65 4 0.3355 0.1914 0.4636 1.0
C C66 4 0.3586 0.5847 0.1251 1.0
C C67 4 0.3658 0.5972 0.4969 1.0
C C68 4 0.3744 0.7161 0.4844 1.0
C C69 4 0.4281 0.7303 0.6527 1.0
C C70 4 0.4308 0.7278 0.8381 1.0
C C71 4 0.4474 0.6504 0.1458 1.0
C C72 4 0.4712 0.5659 0.3428 1.0
N N73 4 0.0006 0.7100 0.1407 1.0
N N74 4 0.1661 0.5384 0.7777 1.0
N N75 4 0.2205 0.1907 0.7311 1.0
N N76 4 0.2393 0.7447 0.6196 1.0
N N77 4 0.4111 0.6646 0.3201 1.0
N N78 4 0.4511 0.1034 0.3409 1.0
O O79 4 0.0011 0.6648 0.4691 1.0
O O80 4 0.0597 0.7190 0.0359 1.0
O O81 4 0.0650 0.0647 0.9306 1.0
O O82 4 0.0987 0.5174 0.3557 1.0
O O83 4 0.1049 0.5516 0.6649 1.0
O O84 4 0.1487 0.5240 0.5524 1.0
O O85 4 0.2302 0.0907 0.1165 1.0
O O86 4 0.3036 0.1892 0.8149 1.0
O O87 4 0.3820 0.6368 0.8238 1.0
]
|
[0.29,0.246,0.307,0.088,0.274,0.093,0.276,0.278,0.501,0.252,0.265,0.212,0.116,0.426,0.473,0.201,0.389,0.076,0.401,0.312,1.0,0.922,0.781,0.753,0.722,0.704,0.539,0.536,0.479,0.465,0.411,0.411,0.361,0.355,0.339,0.33,0.304,0.3,0.298,0.297]
|
COD
|
2013067
|
C24H24N10NiO6
|
data_[Ni2H48C48N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4730]
_cell_length_b [14.9610]
_cell_length_c [8.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH24C24(N5O3)2]
_chemical_formula_sum '[Ni2 H48 C48 N20 O12]'
_cell_volume [1339.3305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0580 0.0699 0.1895 1.0
H H2 4 0.1136 0.6177 0.1168 1.0
H H3 4 0.1180 0.0689 0.4547 1.0
H H4 4 0.2083 0.0419 0.0147 1.0
H H5 4 0.2111 0.6371 0.7710 1.0
H H6 4 0.2279 0.1969 0.7824 1.0
H H7 4 0.2782 0.5576 0.2747 1.0
H H8 4 0.3282 0.2067 0.6561 1.0
H H9 4 0.3288 0.2256 0.2959 1.0
H H10 4 0.3302 0.0429 0.5342 1.0
H H11 4 0.3789 0.6960 0.9255 1.0
H H12 4 0.4733 0.0150 0.3501 1.0
C C13 4 0.1424 0.0586 0.2250 1.0
C C14 4 0.1461 0.7459 0.1814 1.0
C C15 4 0.1663 0.6547 0.1805 1.0
C C16 4 0.1779 0.0584 0.3817 1.0
C C17 4 0.2251 0.6985 0.7724 1.0
C C18 4 0.2335 0.0418 0.1209 1.0
C C19 4 0.2651 0.6191 0.2746 1.0
C C20 4 0.3030 0.0426 0.4285 1.0
C C21 4 0.3143 0.2133 0.7650 1.0
C C22 4 0.3250 0.7338 0.8653 1.0
C C23 4 0.3463 0.6733 0.3701 1.0
C C24 4 0.3884 0.0261 0.3169 1.0
N N25 4 0.0386 0.7164 0.5879 1.0
N N26 4 0.3559 0.0253 0.1638 1.0
N N27 4 0.4025 0.1556 0.8572 1.0
N N28 4 0.4411 0.6317 0.4662 1.0
N N29 4 0.4854 0.1910 0.9540 1.0
O O30 4 0.0165 0.6363 0.5997 1.0
O O31 4 0.0279 0.2348 0.4992 1.0
O O32 4 0.3906 0.0682 0.8330 1.0
]
|
[0.266,0.409,0.252,0.489,0.115,0.277,0.504,0.322,0.387,0.315,0.381,0.605,0.115,0.175,0.409,0.489,0.656,0.49,0.545,0.509,1.0,0.214,0.204,0.177,0.157,0.144,0.139,0.126,0.124,0.115,0.114,0.109,0.109,0.101,0.091,0.091,0.09,0.086,0.086,0.085]
|
COD
|
2222821
|
C13H8F2N4S
|
data_[H32C52S4N16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5000]
_cell_length_b [12.6560]
_cell_length_c [6.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C13S(N2F)2]
_chemical_formula_sum '[H32 C52 S4 N16 F8]'
_cell_volume [1265.7871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0134 0.1766 0.4786 1.0
H H1 8 0.1908 0.3313 0.7654 1.0
H H2 8 0.2087 0.3094 0.1522 1.0
H H3 8 0.2394 0.4684 0.5696 1.0
C C4 8 0.0727 0.1745 0.4266 1.0
C C5 8 0.1032 0.2541 0.3084 1.0
C C6 8 0.1328 0.0922 0.4647 1.0
C C7 8 0.1899 0.2539 0.2339 1.0
C C8 8 0.2204 0.0888 0.3976 1.0
C C9 8 0.2488 0.1700 0.2820 1.0
C C10 4 0.0000 0.4959 0.7500 1.0
S S11 4 0.0000 0.3623 0.7500 1.0
N N12 8 0.0457 0.3444 0.2679 1.0
N N13 8 0.0768 0.4422 0.2794 1.0
F F14 8 0.1035 0.0118 0.5748 1.0
]
|
[0.444,0.256,0.207,0.267,0.202,0.638,0.73,0.45,0.354,0.389,0.192,0.501,0.287,0.419,0.374,0.361,0.646,0.624,0.554,0.623,1.0,0.866,0.578,0.565,0.536,0.445,0.402,0.356,0.32,0.294,0.264,0.262,0.259,0.256,0.256,0.247,0.224,0.218,0.216,0.216]
|
COD
|
2201977
|
C10H17Cl4N5Zn
|
data_[Zn4H68C40N20Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6088]
_cell_length_b [7.5837]
_cell_length_c [34.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnH17C10N5Cl4]
_chemical_formula_sum '[Zn4 H68 C40 N20 Cl16]'
_cell_volume [1739.6359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0773 0.4244 0.6605 1.0
H H1 4 0.0105 0.8103 0.6153 1.0
H H2 4 0.0384 0.6934 0.9439 1.0
H H3 4 0.0411 0.0196 0.6164 1.0
H H4 4 0.0590 0.8230 0.1194 1.0
H H5 4 0.0603 0.5199 0.5180 1.0
H H6 4 0.0620 0.9000 0.2091 1.0
H H7 4 0.0850 0.4030 0.2637 1.0
H H8 4 0.0885 0.7891 0.4869 1.0
H H9 4 0.1020 0.3300 0.3540 1.0
H H10 4 0.1130 0.2510 0.1267 1.0
H H11 4 0.1360 0.2780 0.7848 1.0
H H12 4 0.1700 0.7390 0.3355 1.0
H H13 4 0.1843 0.9968 0.0746 1.0
H H14 4 0.1860 0.3820 0.7520 1.0
H H15 4 0.1991 0.1826 0.9333 1.0
H H16 4 0.2272 0.2009 0.0660 1.0
H H17 4 0.2497 0.7189 0.9978 1.0
C C18 4 0.0093 0.5533 0.3612 1.0
C C19 4 0.0501 0.9141 0.5997 1.0
C C20 4 0.0955 0.4340 0.9337 1.0
C C21 4 0.1131 0.5941 0.9526 1.0
C C22 4 0.1489 0.5319 0.4966 1.0
C C23 4 0.1599 0.5702 0.2966 1.0
C C24 4 0.1643 0.6907 0.4781 1.0
C C25 4 0.2083 0.2924 0.9463 1.0
C C26 4 0.2326 0.1086 0.0861 1.0
C C27 4 0.2402 0.6097 0.9845 1.0
N N28 4 0.0197 0.3814 0.3666 1.0
N N29 4 0.0547 0.4400 0.2826 1.0
N N30 4 0.1001 0.1581 0.1181 1.0
N N31 4 0.1301 0.6290 0.3332 1.0
N N32 4 0.2081 0.3456 0.7759 1.0
Cl Cl33 4 0.0999 0.1645 0.6913 1.0
Cl Cl34 4 0.2142 0.6383 0.6991 1.0
Cl Cl35 4 0.2294 0.4286 0.6025 1.0
Cl Cl36 4 0.2419 0.0198 0.3463 1.0
]
|
[0.312,0.17,0.564,0.334,0.561,0.334,0.561,0.332,0.198,0.26,0.113,0.376,0.513,0.272,0.274,0.411,0.215,0.534,0.215,0.399,1.0,0.918,0.803,0.78,0.759,0.758,0.749,0.747,0.703,0.692,0.685,0.634,0.618,0.608,0.601,0.551,0.543,0.54,0.536,0.472]
|
COD
|
2232176
|
C15H16ClNO2S
|
data_[H96C90S6N6Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0920]
_cell_length_b [12.5850]
_cell_length_c [18.5230]
_cell_angle_alpha [96.4040]
_cell_angle_beta [95.2790]
_cell_angle_gamma [103.3900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C15SNClO2]
_chemical_formula_sum '[H96 C90 S6 N6 Cl6 O12]'
_cell_volume [2257.3758]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0003 0.9952 0.2046 1.0
H H1 2 0.0134 0.0590 0.9256 1.0
H H2 2 0.0546 0.2112 0.0621 1.0
H H3 2 0.0625 0.1719 0.7252 1.0
H H4 2 0.0699 0.0913 0.5558 1.0
H H5 2 0.0721 0.3752 0.3364 1.0
H H6 2 0.0746 0.9114 0.7006 1.0
H H7 2 0.1071 0.6084 0.7502 1.0
H H8 2 0.1246 0.5939 0.4016 1.0
H H9 2 0.1372 0.7659 0.0233 1.0
H H10 2 0.1375 0.1618 0.9296 1.0
H H11 2 0.1440 0.4799 0.5210 1.0
H H12 2 0.1498 0.0669 0.9760 1.0
H H13 2 0.1579 0.2904 0.3140 1.0
H H14 2 0.1581 0.6033 0.2807 1.0
H H15 2 0.1639 0.4739 0.1152 1.0
H H16 2 0.1657 0.1105 0.6301 1.0
H H17 2 0.1667 0.5433 0.0498 1.0
H H18 2 0.2020 0.1888 0.5708 1.0
H H19 2 0.2060 0.4546 0.6765 1.0
H H20 2 0.2103 0.4145 0.3037 1.0
H H21 2 0.2103 0.0833 0.3831 1.0
H H22 2 0.2328 0.8214 0.6514 1.0
H H23 2 0.2340 0.1940 0.1540 1.0
H H24 2 0.2360 0.6595 0.8616 1.0
H H25 2 0.2378 0.5577 0.6348 1.0
H H26 2 0.2402 0.8492 0.9857 1.0
H H27 2 0.2425 0.4800 0.9435 1.0
H H28 2 0.2488 0.0872 0.2628 1.0
H H29 2 0.2607 0.7304 0.9905 1.0
H H30 2 0.2897 0.5729 0.1127 1.0
H H31 2 0.3099 0.3242 0.4368 1.0
H H32 2 0.3305 0.7826 0.7080 1.0
H H33 2 0.3440 0.5450 0.6986 1.0
H H34 2 0.3483 0.0249 0.9199 1.0
H H35 2 0.3549 0.7006 0.5374 1.0
H H36 2 0.3774 0.6390 0.4083 1.0
H H37 2 0.3837 0.8916 0.6747 1.0
H H38 2 0.4217 0.8533 0.3963 1.0
H H39 2 0.4330 0.1384 0.7568 1.0
H H40 2 0.4331 0.7658 0.2286 1.0
H H41 2 0.4674 0.2575 0.9288 1.0
H H42 2 0.4733 0.2135 0.6963 1.0
H H43 2 0.4737 0.2552 0.0529 1.0
H H44 2 0.4761 0.8061 0.5441 1.0
H H45 2 0.4800 0.8570 0.8210 1.0
H H46 2 0.4817 0.7177 0.5969 1.0
H H47 2 0.4833 0.5459 0.3288 1.0
C C48 2 0.0123 0.7067 0.4114 1.0
C C49 2 0.0213 0.2478 0.1001 1.0
C C50 2 0.0252 0.2188 0.6986 1.0
C C51 2 0.0466 0.2210 0.6259 1.0
C C52 2 0.0491 0.7168 0.2674 1.0
C C53 2 0.0532 0.3311 0.2257 1.0
C C54 2 0.0736 0.6458 0.7878 1.0
C C55 2 0.0860 0.9904 0.8021 1.0
C C56 2 0.0872 0.6417 0.3760 1.0
C C57 2 0.1020 0.2799 0.1666 1.0
C C58 2 0.1064 0.7323 0.9122 1.0
C C59 2 0.1070 0.6465 0.3040 1.0
C C60 2 0.1116 0.0836 0.9305 1.0
C C61 2 0.1285 0.1461 0.5926 1.0
C C62 2 0.1305 0.3550 0.3019 1.0
C C63 2 0.1310 0.9337 0.7449 1.0
C C64 2 0.1512 0.6766 0.8548 1.0
C C65 2 0.1648 0.0262 0.8684 1.0
C C66 2 0.1940 0.7731 0.9844 1.0
C C67 2 0.2215 0.5137 0.0837 1.0
C C68 2 0.2587 0.9093 0.7520 1.0
C C69 2 0.2603 0.0378 0.3613 1.0
C C70 2 0.2770 0.5061 0.6585 1.0
C C71 2 0.2835 0.0395 0.2897 1.0
C C72 2 0.2848 0.4026 0.5328 1.0
C C73 2 0.2890 0.4350 0.9666 1.0
C C74 2 0.2916 0.4364 0.0417 1.0
C C75 2 0.2923 0.0023 0.8755 1.0
C C76 2 0.3056 0.8456 0.6911 1.0
C C77 2 0.3134 0.9665 0.4000 1.0
C C78 2 0.3389 0.9464 0.8191 1.0
C C79 2 0.3452 0.4446 0.6042 1.0
C C80 2 0.3515 0.3489 0.4846 1.0
C C81 2 0.3527 0.3695 0.9259 1.0
C C82 2 0.3574 0.9718 0.2561 1.0
C C83 2 0.3635 0.3662 0.0733 1.0
C C84 2 0.3868 0.8999 0.3684 1.0
C C85 2 0.4113 0.8992 0.2958 1.0
C C86 2 0.4236 0.3014 0.9570 1.0
C C87 2 0.4270 0.3009 0.0307 1.0
C C88 2 0.4525 0.7287 0.5481 1.0
C C89 2 0.4630 0.6284 0.4239 1.0
C C90 2 0.4730 0.4273 0.6240 1.0
C C91 2 0.4779 0.3307 0.5051 1.0
C C92 2 0.4919 0.8212 0.2650 1.0
S S93 2 0.0162 0.3176 0.4984 1.0
S S94 2 0.3701 0.3508 0.1675 1.0
S S95 2 0.3855 0.9871 0.1645 1.0
N N96 2 0.1526 0.4174 0.5056 1.0
N N97 2 0.2349 0.2574 0.1770 1.0
N N98 2 0.4707 0.9222 0.8336 1.0
Cl Cl99 2 0.0709 0.7238 0.1763 1.0
Cl Cl100 2 0.2870 0.9629 0.4909 1.0
Cl Cl101 2 0.3423 0.3718 0.8321 1.0
O O102 2 0.0410 0.2220 0.4585 1.0
O O103 2 0.0926 0.6369 0.5305 1.0
O O104 2 0.2813 0.0368 0.1356 1.0
O O105 2 0.3632 0.4515 0.2087 1.0
O O106 2 0.3991 0.8852 0.1276 1.0
O O107 2 0.4835 0.3029 0.1849 1.0
]
|
[0.29,0.274,0.169,0.25,0.244,0.161,0.29,0.143,0.467,0.301,0.558,0.309,0.496,0.405,0.241,0.326,0.316,0.507,0.295,0.381,1.0,0.78,0.555,0.539,0.447,0.335,0.291,0.224,0.219,0.195,0.18,0.171,0.157,0.155,0.152,0.144,0.136,0.135,0.13,0.121]
|
COD
|
2230900
|
C6H16NO12Y
|
data_[Y4H64C24N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6008]
_cell_length_b [11.5422]
_cell_length_c [14.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YH16C6NO12]
_chemical_formula_sum '[Y4 H64 C24 N4 O48]'
_cell_volume [1336.0044]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3823 0.0115 0.6674 1.0
H H1 4 0.0410 0.2420 0.0640 1.0
H H2 4 0.1030 0.7420 0.5300 1.0
H H3 4 0.1056 0.2054 0.2691 1.0
H H4 4 0.1072 0.1007 0.7606 1.0
H H5 4 0.1110 0.5560 0.4880 1.0
H H6 4 0.1128 0.2159 0.3810 1.0
H H7 4 0.1192 0.0895 0.8659 1.0
H H8 4 0.1314 0.5459 0.7567 1.0
H H9 4 0.1370 0.6699 0.7141 1.0
H H10 4 0.1430 0.0390 0.0430 1.0
H H11 4 0.1476 0.6553 0.8269 1.0
H H12 4 0.2635 0.2442 0.8746 1.0
H H13 4 0.2930 0.6500 0.4650 1.0
H H14 4 0.3830 0.5390 0.3710 1.0
H H15 4 0.3860 0.7150 0.4460 1.0
H H16 4 0.4320 0.0690 0.8780 1.0
C C17 4 0.0151 0.0005 0.4524 1.0
C C18 4 0.0993 0.6253 0.7531 1.0
C C19 4 0.1453 0.2488 0.8348 1.0
C C20 4 0.4040 0.2148 0.2081 1.0
C C21 4 0.4163 0.7413 0.7166 1.0
C C22 4 0.4947 0.5665 0.9984 1.0
N N23 4 0.0755 0.1326 0.8038 1.0
O O24 4 0.0523 0.7156 0.4661 1.0
O O25 4 0.1108 0.0088 0.6436 1.0
O O26 4 0.1611 0.0104 0.4785 1.0
O O27 4 0.1617 0.0082 0.9945 1.0
O O28 4 0.2951 0.2101 0.6571 1.0
O O29 4 0.3054 0.6833 0.1701 1.0
O O30 4 0.3774 0.6532 0.4672 1.0
O O31 4 0.3833 0.1073 0.2050 1.0
O O32 4 0.3956 0.0192 0.8422 1.0
O O33 4 0.3959 0.6347 0.7074 1.0
O O34 4 0.4613 0.6124 0.0633 1.0
O O35 4 0.4802 0.1173 0.5681 1.0
]
|
[0.362,0.611,0.179,0.407,0.39,0.285,0.362,0.501,0.421,0.513,0.503,0.378,0.42,0.486,0.244,0.165,0.344,0.17,0.529,0.609,1.0,0.894,0.766,0.695,0.677,0.641,0.63,0.62,0.582,0.534,0.519,0.491,0.481,0.468,0.422,0.421,0.412,0.407,0.406,0.401]
|
COD
|
2227842
|
C16H16N2O
|
data_[H64C64N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2560]
_cell_length_b [10.5851]
_cell_length_c [12.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16N2O]
_chemical_formula_sum '[H64 C64 N8 O4]'
_cell_volume [1362.6350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0445 0.6318 0.9732 1.0
H H1 4 0.0655 0.1868 0.7233 1.0
H H2 4 0.0933 0.6574 0.2897 1.0
H H3 4 0.1111 0.2090 0.0407 1.0
H H4 4 0.1485 0.5666 0.1384 1.0
H H5 4 0.1903 0.0308 0.3546 1.0
H H6 4 0.1927 0.0183 0.0354 1.0
H H7 4 0.2573 0.6733 0.9059 1.0
H H8 4 0.3018 0.6346 0.6422 1.0
H H9 4 0.3405 0.1683 0.3051 1.0
H H10 4 0.3656 0.7457 0.5866 1.0
H H11 4 0.3834 0.0827 0.6446 1.0
H H12 4 0.3851 0.5793 0.3573 1.0
H H13 4 0.4354 0.1967 0.1238 1.0
H H14 4 0.4524 0.6307 0.6330 1.0
H H15 4 0.4534 0.2259 0.0062 1.0
C C16 4 0.0232 0.6692 0.0344 1.0
C C17 4 0.0428 0.2219 0.7850 1.0
C C18 4 0.0519 0.6839 0.2229 1.0
C C19 4 0.0704 0.2356 0.9737 1.0
C C20 4 0.0847 0.6298 0.1330 1.0
C C21 4 0.1043 0.1793 0.8834 1.0
C C22 4 0.2081 0.0788 0.8872 1.0
C C23 4 0.2395 0.0037 0.9797 1.0
C C24 4 0.2772 0.0054 0.3551 1.0
C C25 4 0.3174 0.6157 0.8861 1.0
C C26 4 0.3344 0.5894 0.4932 1.0
C C27 4 0.3664 0.6561 0.5982 1.0
C C28 4 0.3679 0.0869 0.3253 1.0
C C29 4 0.4463 0.6499 0.8872 1.0
C C30 4 0.4712 0.0603 0.6449 1.0
C C31 4 0.4995 0.2205 0.0788 1.0
N N32 4 0.4016 0.6213 0.4158 1.0
N N33 4 0.4922 0.0564 0.3235 1.0
O O34 4 0.2633 0.0651 0.8068 1.0
]
|
[0.218,0.29,0.171,0.219,0.27,0.315,0.197,0.254,0.21,0.272,0.316,0.346,0.485,0.195,0.216,0.359,0.47,0.409,0.285,0.483,1.0,0.994,0.98,0.909,0.906,0.861,0.66,0.607,0.495,0.479,0.417,0.308,0.308,0.299,0.285,0.273,0.252,0.248,0.235,0.233]
|
COD
|
2211817
|
C21H24N4O8
|
data_[H96.0C84N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4954]
_cell_length_b [15.0557]
_cell_length_c [17.2379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C21(NO2)4]
_chemical_formula_sum '[H96.0 C84 N16 O32]'
_cell_volume [2204.0023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0414 0.1079 0.9723 1.0
H H1 4 0.0704 0.6629 0.4751 1.0
H H2 4 0.0761 0.1710 0.2857 0.33
H H3 4 0.0955 0.5982 0.7431 1.0
H H4 4 0.1041 0.2243 0.7744 0.67
H H5 4 0.1176 0.6412 0.1526 0.486
H H6 4 0.1269 0.7348 0.1131 0.486
H H7 4 0.1384 0.0228 0.7752 1.0
H H8 4 0.1493 0.1909 0.2050 0.33
H H9 4 0.1531 0.6486 0.0640 0.486
H H10 4 0.1535 0.7169 0.0767 0.514
H H11 4 0.1549 0.1249 0.2912 0.67
H H12 4 0.1629 0.5824 0.3718 1.0
H H13 4 0.1775 0.0455 0.5869 1.0
H H14 4 0.2025 0.6649 0.2029 0.514
H H15 4 0.2257 0.6208 0.0785 0.514
H H16 4 0.2292 0.1214 0.2612 0.33
H H17 4 0.2309 0.1582 0.2146 0.67
H H18 4 0.2343 0.1937 0.7760 0.33
H H19 4 0.2860 0.2055 0.7723 0.67
H H20 4 0.2901 0.7457 0.6866 0.514
H H21 4 0.2987 0.7314 0.8519 1.0
H H22 4 0.3000 0.5726 0.6629 1.0
H H23 4 0.3054 0.0173 0.9929 1.0
H H24 4 0.3363 0.1436 0.2895 0.67
H H25 4 0.3524 0.6480 0.9001 1.0
H H26 4 0.3560 0.0430 0.5667 1.0
H H27 4 0.3589 0.7127 0.1808 0.486
H H28 4 0.3800 0.2420 0.2798 0.33
H H29 4 0.3818 0.6200 0.1409 0.486
H H30 4 0.3829 0.6643 0.1859 0.514
H H31 4 0.4196 0.5031 0.5634 1.0
H H32 4 0.4696 0.5388 0.8468 1.0
H H33 4 0.4890 0.0403 0.7413 1.0
C C34 4 0.0341 0.1372 0.0222 1.0
C C35 4 0.0541 0.0689 0.0856 1.0
C C36 4 0.0543 0.0113 0.8072 1.0
C C37 4 0.0688 0.5514 0.3654 1.0
C C38 4 0.0847 0.5567 0.7034 1.0
C C39 4 0.1241 0.2114 0.5603 1.0
C C40 4 0.1695 0.6757 0.1140 0.486
C C41 4 0.1730 0.1760 0.2584 0.33
C C42 4 0.1952 0.0217 0.0964 1.0
C C43 4 0.2066 0.2439 0.7938 0.67
C C44 4 0.2068 0.5409 0.6557 1.0
C C45 4 0.2347 0.1624 0.2702 0.67
C C46 4 0.2470 0.6827 0.0904 0.514
C C47 4 0.2710 0.2489 0.2946 0.33
C C48 4 0.2767 0.0769 0.5931 1.0
C C49 4 0.2838 0.6924 0.1737 0.514
C C50 4 0.3083 0.1960 0.0026 1.0
C C51 4 0.3130 0.1813 0.9136 1.0
C C52 4 0.3346 0.0353 0.0453 1.0
C C53 4 0.3411 0.6796 0.1331 0.486
C C54 4 0.3887 0.6945 0.8660 1.0
C C55 4 0.3917 0.2161 0.5313 1.0
C C56 4 0.4786 0.0729 0.6929 1.0
C C57 4 0.4850 0.1685 0.4688 1.0
C C58 4 0.4920 0.1598 0.1002 1.0
N N59 4 0.1500 0.2081 0.0269 1.0
N N60 4 0.2615 0.1633 0.5565 1.0
N N61 4 0.3929 0.1272 0.0433 1.0
N N62 4 0.4963 0.2483 0.5920 1.0
O O63 4 0.0013 0.1861 0.5868 1.0
O O64 4 0.2139 0.2392 0.8791 0.67
O O65 4 0.2620 0.2452 0.3790 0.33
O O66 4 0.3180 0.0811 0.6725 1.0
O O67 4 0.3630 0.1156 0.8820 0.33
O O68 4 0.3821 0.7145 0.0440 0.514
O O69 4 0.3929 0.1282 0.8839 0.67
O O70 4 0.4241 0.7232 0.0691 0.486
O O71 4 0.4354 0.6171 0.3518 1.0
O O72 4 0.4406 0.0995 0.4379 0.514
O O73 4 0.4455 0.6553 0.7986 1.0
O O74 4 0.4720 0.0870 0.4552 0.486
]
|
[0.288,0.268,0.133,0.265,0.114,0.116,0.254,0.338,0.131,0.314,0.305,0.165,0.322,0.174,0.409,0.369,0.287,0.229,0.27,0.175,1.0,0.759,0.688,0.627,0.625,0.573,0.497,0.494,0.487,0.44,0.382,0.37,0.366,0.315,0.297,0.291,0.27,0.268,0.251,0.25]
|
COD
|
2235000
|
C21H23N5O2
|
data_[H92C84N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7798]
_cell_length_b [20.7750]
_cell_length_c [8.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C21N5O2]
_chemical_formula_sum '[H92 C84 N20 O8]'
_cell_volume [1893.2340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0183 0.6997 0.8982 1.0
H H1 4 0.0511 0.1292 0.0380 1.0
H H2 4 0.0910 0.0706 0.4190 1.0
H H3 4 0.1111 0.2306 0.2845 1.0
H H4 4 0.1175 0.6912 0.4197 1.0
H H5 4 0.1824 0.5577 0.8638 1.0
H H6 4 0.1970 0.5418 0.2300 1.0
H H7 4 0.1992 0.0393 0.1155 1.0
H H8 4 0.2019 0.1112 0.9042 1.0
H H9 4 0.2477 0.5178 0.5228 1.0
H H10 4 0.2490 0.0537 0.8114 1.0
H H11 4 0.2728 0.7237 0.0006 1.0
H H12 4 0.2901 0.1033 0.3780 1.0
H H13 4 0.3040 0.7229 0.3845 1.0
H H14 4 0.3055 0.0557 0.5255 1.0
H H15 4 0.3343 0.2357 0.3360 1.0
H H16 4 0.3486 0.6212 0.8285 1.0
H H17 4 0.3821 0.6388 0.2604 1.0
H H18 4 0.3859 0.1483 0.1138 1.0
H H19 4 0.4176 0.7343 0.9912 1.0
H H20 4 0.4178 0.1056 0.5214 1.0
H H21 4 0.4281 0.1888 0.7056 1.0
H H22 4 0.4799 0.5370 0.6652 1.0
C C23 4 0.0311 0.6269 0.5357 1.0
C C24 4 0.0481 0.5863 0.6644 1.0
C C25 4 0.0582 0.0453 0.8119 1.0
C C26 4 0.0727 0.1972 0.6230 1.0
C C27 4 0.0743 0.6034 0.1214 1.0
C C28 4 0.1287 0.1516 0.5450 1.0
C C29 4 0.1307 0.6645 0.5107 1.0
C C30 4 0.1496 0.2387 0.7310 1.0
C C31 4 0.1687 0.5849 0.7738 1.0
C C32 4 0.1968 0.0642 0.8856 1.0
C C33 4 0.2499 0.6624 0.6209 1.0
C C34 4 0.2518 0.0292 0.0416 1.0
C C35 4 0.2633 0.1480 0.5743 1.0
C C36 4 0.2674 0.6224 0.7526 1.0
C C37 4 0.2818 0.2357 0.7618 1.0
C C38 4 0.3245 0.0989 0.4928 1.0
C C39 4 0.3358 0.7443 0.4871 1.0
C C40 4 0.3371 0.1906 0.6838 1.0
C C41 4 0.4331 0.1094 0.1391 1.0
C C42 4 0.4397 0.6037 0.2921 1.0
C C43 4 0.4863 0.0086 0.1679 1.0
N N44 4 0.0238 0.5060 0.2295 1.0
N N45 4 0.0563 0.1068 0.4372 1.0
N N46 4 0.1148 0.5470 0.2016 1.0
N N47 4 0.3851 0.0481 0.1130 1.0
N N48 4 0.4052 0.5396 0.2745 1.0
O O49 4 0.1503 0.6449 0.1082 1.0
O O50 4 0.3548 0.6976 0.6108 1.0
]
|
[0.351,0.294,0.434,0.434,0.418,0.259,0.15,0.15,0.574,0.465,0.641,0.192,0.566,0.442,0.442,0.795,0.386,0.269,0.795,0.171,1.0,0.982,0.319,0.301,0.24,0.222,0.22,0.216,0.172,0.169,0.164,0.161,0.16,0.154,0.148,0.133,0.128,0.128,0.125,0.124]
|
COD
|
2312586
|
C48H72Cu3N24O29
|
data_[Cu6H92C96N48O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7912]
_cell_length_b [12.5972]
_cell_length_c [32.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3H46C48(N3O2)8]
_chemical_formula_sum '[Cu6 H92 C96 N48 O32]'
_cell_volume [3165.4840]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2267 0.6333 0.2592 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0398 0.1252 0.4400 1.0
H H3 4 0.0513 0.6076 0.8398 1.0
H H4 4 0.0752 0.6507 0.6969 1.0
H H5 4 0.1006 0.1969 0.3241 1.0
H H6 4 0.1326 0.5240 0.3540 1.0
H H7 4 0.1357 0.7329 0.0190 1.0
H H8 4 0.1596 0.2289 0.7199 1.0
H H9 4 0.1706 0.5937 0.3941 1.0
H H10 4 0.1984 0.0223 0.2168 1.0
H H11 4 0.2030 0.0495 0.3691 1.0
H H12 4 0.2146 0.6803 0.1240 1.0
H H13 4 0.2758 0.2411 0.4247 1.0
H H14 4 0.2870 0.7413 0.1644 1.0
H H15 4 0.2926 0.6458 0.6049 1.0
H H16 4 0.3297 0.2207 0.1144 1.0
H H17 4 0.3415 0.6765 0.4859 1.0
H H18 4 0.3586 0.2394 0.2818 1.0
H H19 4 0.3974 0.5064 0.7797 1.0
H H20 4 0.4216 0.0876 0.8136 1.0
H H21 4 0.4341 0.1236 0.6535 1.0
H H22 4 0.4373 0.1089 0.0547 1.0
H H23 4 0.4759 0.0697 0.1513 1.0
H H24 4 0.4788 0.0707 0.9271 1.0
C C25 4 0.0308 0.6753 0.3460 1.0
C C26 4 0.0359 0.7444 0.5294 1.0
C C27 4 0.0599 0.1955 0.4479 1.0
C C28 4 0.0624 0.0131 0.7040 1.0
C C29 4 0.0653 0.1267 0.3206 1.0
C C30 4 0.0685 0.0253 0.1110 1.0
C C31 4 0.0828 0.5752 0.3715 1.0
C C32 4 0.1226 0.0453 0.3456 1.0
C C33 4 0.1549 0.6367 0.7199 1.0
C C34 4 0.1734 0.0755 0.7338 1.0
C C35 4 0.1746 0.1453 0.9562 1.0
C C36 4 0.2231 0.5413 0.7308 1.0
C C37 4 0.2764 0.0503 0.9570 1.0
C C38 4 0.3142 0.1958 0.7717 1.0
C C39 4 0.3189 0.6960 0.1423 1.0
C C40 4 0.3302 0.6570 0.7757 1.0
C C41 4 0.3437 0.6089 0.4744 1.0
C C42 4 0.3487 0.0999 0.7892 1.0
C C43 4 0.3926 0.5941 0.1610 1.0
C C44 4 0.4080 0.2237 0.1383 1.0
C C45 4 0.4245 0.7174 0.8073 1.0
C C46 4 0.4428 0.7448 0.6184 1.0
C C47 4 0.4665 0.5720 0.4521 1.0
C C48 4 0.4895 0.1407 0.1590 1.0
N N49 4 0.0351 0.1431 0.9762 1.0
N N50 4 0.0400 0.5443 0.8299 1.0
N N51 4 0.0530 0.5896 0.2108 1.0
N N52 4 0.1941 0.2409 0.9389 1.0
N N53 4 0.2028 0.1807 0.7368 1.0
N N54 4 0.2218 0.5303 0.4777 1.0
N N55 4 0.2231 0.7097 0.7485 1.0
N N56 4 0.2587 0.0229 0.7654 1.0
N N57 4 0.3358 0.5546 0.7663 1.0
N N58 4 0.4046 0.6774 0.3070 1.0
N N59 4 0.4225 0.0284 0.9414 1.0
N N60 4 0.4644 0.1878 0.6598 1.0
O O61 4 0.0180 0.1638 0.1920 1.0
O O62 4 0.0431 0.7383 0.8646 1.0
O O63 4 0.1145 0.5666 0.6267 1.0
O O64 4 0.1400 0.0668 0.0835 1.0
O O65 4 0.3815 0.5128 0.1386 1.0
O O66 4 0.3980 0.6513 0.6065 1.0
O O67 4 0.4231 0.2137 0.3880 1.0
O O68 4 0.4575 0.5973 0.1982 1.0
]
|
[0.297,0.334,0.378,0.27,0.328,0.3,0.522,0.236,0.27,0.297,0.468,0.324,0.488,0.273,0.265,0.21,0.382,0.307,0.343,0.155,1.0,0.52,0.293,0.274,0.243,0.206,0.198,0.188,0.186,0.18,0.157,0.146,0.144,0.128,0.126,0.121,0.119,0.116,0.113,0.112]
|
COD
|
2205947
|
C14H14Cl10Ru2
|
data_[H14Ru2C14Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9951]
_cell_length_b [8.1835]
_cell_length_c [9.6545]
_cell_angle_alpha [69.3120]
_cell_angle_beta [69.6760]
_cell_angle_gamma [86.1640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7RuC7Cl5]
_chemical_formula_sum '[H14 Ru2 C14 Cl10]'
_cell_volume [553.0299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ru Ru0 2 0.1049 0.4460 0.3187 1.0
H H1 2 0.1276 0.3339 0.0643 1.0
H H2 2 0.1615 0.1106 0.2845 1.0
H H3 2 0.2017 0.1735 0.7519 1.0
H H4 2 0.2550 0.6161 0.9836 1.0
H H5 2 0.3237 0.1736 0.4223 1.0
H H6 2 0.4128 0.6766 0.1244 1.0
H H7 2 0.4564 0.4527 0.3403 1.0
C C8 2 0.1918 0.3578 0.1196 1.0
C C9 2 0.2122 0.2228 0.2522 1.0
C C10 2 0.2683 0.5279 0.0710 1.0
C C11 2 0.2831 0.0814 0.7756 1.0
C C12 2 0.3108 0.2615 0.3346 1.0
C C13 2 0.3646 0.5637 0.1552 1.0
C C14 2 0.3894 0.4295 0.2869 1.0
Cl Cl15 2 0.0565 0.7037 0.3991 1.0
Cl Cl16 2 0.1804 0.5105 0.7126 1.0
Cl Cl17 2 0.2340 0.9051 0.7283 1.0
Cl Cl18 2 0.2489 0.0092 0.9802 1.0
Cl Cl19 2 0.4973 0.8336 0.3371 1.0
]
|
[0.378,0.387,0.55,0.428,0.657,0.249,0.666,0.659,0.457,0.453,0.449,0.456,0.625,0.449,0.625,0.36,0.512,0.566,0.501,0.566,1.0,0.728,0.711,0.623,0.611,0.563,0.56,0.55,0.538,0.5,0.491,0.489,0.471,0.459,0.453,0.443,0.435,0.427,0.425,0.394]
|
COD
|
2226102
|
C19H21ClOS2
|
data_[H84C76S8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8214]
_cell_length_b [12.2444]
_cell_length_c [9.4191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19S2ClO]
_chemical_formula_sum '[H84 C76 S8 Cl4 O4]'
_cell_volume [1792.8863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0101 0.2447 0.5068 1.0
H H1 4 0.0852 0.5772 0.5039 1.0
H H2 4 0.0869 0.0716 0.4955 1.0
H H3 4 0.0875 0.5005 0.3716 1.0
H H4 4 0.1464 0.6448 0.2553 1.0
H H5 4 0.1550 0.2279 0.3339 1.0
H H6 4 0.1559 0.7413 0.0185 1.0
H H7 4 0.1973 0.1033 0.0677 1.0
H H8 4 0.2059 0.7044 0.8980 1.0
H H9 4 0.2070 0.6090 0.3987 1.0
H H10 4 0.2093 0.5232 0.7506 1.0
H H11 4 0.2196 0.5135 0.0510 1.0
H H12 4 0.2946 0.2276 0.4764 1.0
H H13 4 0.3687 0.2146 0.9154 1.0
H H14 4 0.3717 0.6933 0.4983 1.0
H H15 4 0.3717 0.7227 0.1239 1.0
H H16 4 0.4520 0.6867 0.8847 1.0
H H17 4 0.4529 0.1123 0.1083 1.0
H H18 4 0.4563 0.6032 0.0128 1.0
H H19 4 0.4576 0.7203 0.6048 1.0
H H20 4 0.4665 0.5158 0.7907 1.0
C C21 4 0.0226 0.2403 0.6125 1.0
C C22 4 0.0804 0.5757 0.3997 1.0
C C23 4 0.1080 0.1832 0.6571 1.0
C C24 4 0.1274 0.0956 0.5737 1.0
C C25 4 0.1525 0.6435 0.3596 1.0
C C26 4 0.1539 0.7398 0.9149 1.0
C C27 4 0.1686 0.2154 0.7764 1.0
C C28 4 0.2065 0.0445 0.6070 1.0
C C29 4 0.2490 0.1656 0.8125 1.0
C C30 4 0.2516 0.0793 0.1119 1.0
C C31 4 0.2585 0.0029 0.2212 1.0
C C32 4 0.2660 0.0805 0.7245 1.0
C C33 4 0.3133 0.2031 0.9432 1.0
C C34 4 0.3236 0.1213 0.0661 1.0
C C35 4 0.3394 0.5351 0.7873 1.0
C C36 4 0.4036 0.0845 0.1358 1.0
C C37 4 0.4040 0.7497 0.5549 1.0
C C38 4 0.4121 0.0074 0.2455 1.0
C C39 4 0.4213 0.6592 0.9573 1.0
S S40 4 0.0265 0.1214 0.1833 1.0
S S41 4 0.0615 0.6590 0.8306 1.0
Cl Cl42 4 0.3661 0.0153 0.7609 1.0
O O43 4 0.3401 0.6147 0.8899 1.0
]
|
[0.15,0.22,0.266,0.274,0.707,0.17,0.362,0.321,0.126,0.271,0.205,0.493,0.294,0.193,0.358,0.342,0.323,0.552,0.831,0.544,1.0,0.931,0.77,0.765,0.727,0.721,0.651,0.597,0.525,0.434,0.431,0.399,0.379,0.344,0.333,0.329,0.323,0.306,0.304,0.29]
|
COD
|
2241135
|
C24H26F12N4RuSb2
|
data_[Sb16H208Ru8C192N32F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [15.5955]
_cell_length_b [23.2786]
_cell_length_c [16.6046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sb2H26RuC24(NF3)4]
_chemical_formula_sum '[Sb16 H208 Ru8 C192 N32 F96]'
_cell_volume [6028.1573]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0047 0.7138 0.2889 1.0
Sb Sb1 8 0.1342 0.5534 0.6456 1.0
H H2 8 0.0446 0.5527 0.3967 1.0
H H3 8 0.0452 0.1567 0.8808 1.0
H H4 8 0.0549 0.5930 0.1408 1.0
H H5 8 0.0569 0.6262 0.9762 1.0
H H6 8 0.0590 0.6379 0.8806 1.0
H H7 8 0.0655 0.0447 0.9264 1.0
H H8 8 0.0856 0.2084 0.9932 1.0
H H9 8 0.0926 0.0965 0.7664 1.0
H H10 8 0.0942 0.0751 0.3703 1.0
H H11 8 0.1068 0.0733 0.5854 1.0
H H12 8 0.1108 0.1504 0.7091 1.0
H H13 8 0.1355 0.1861 0.5189 1.0
H H14 8 0.1389 0.7198 0.5129 1.0
H H15 8 0.1458 0.7182 0.0539 1.0
H H16 8 0.1528 0.5196 0.1153 1.0
H H17 8 0.1589 0.7252 0.6071 1.0
H H18 8 0.1650 0.6102 0.3788 1.0
H H19 8 0.1674 0.1033 0.2289 1.0
H H20 8 0.1743 0.7313 0.8990 1.0
H H21 8 0.1855 0.1051 0.7273 1.0
H H22 8 0.2063 0.2369 0.0823 1.0
H H23 8 0.2083 0.1617 0.5777 1.0
H H24 8 0.2160 0.6795 0.7842 1.0
H H25 8 0.2244 0.1635 0.4825 1.0
Ru Ru26 8 0.2255 0.1294 0.9338 1.0
H H27 8 0.2332 0.5862 0.2307 1.0
H H28 8 0.2392 0.1524 0.2303 1.0
C C29 8 0.0204 0.5546 0.9091 1.0
C C30 8 0.0347 0.5557 0.1271 1.0
C C31 8 0.0533 0.0454 0.3786 1.0
C C32 8 0.0662 0.0436 0.5948 1.0
C C33 8 0.0710 0.6092 0.9232 1.0
C C34 8 0.0778 0.5098 0.8969 1.0
C C35 8 0.0931 0.5116 0.1128 1.0
C C36 8 0.1006 0.5369 0.3997 1.0
C C37 8 0.1023 0.1706 0.8850 1.0
C C38 8 0.1136 0.0208 0.9157 1.0
C C39 8 0.1264 0.2014 0.9519 1.0
C C40 8 0.1355 0.1249 0.7499 1.0
C C41 8 0.1620 0.5906 0.9204 1.0
C C42 8 0.1625 0.1595 0.8216 1.0
C C43 8 0.1684 0.7425 0.5541 1.0
C C44 8 0.1724 0.5702 0.3882 1.0
C C45 8 0.1975 0.1834 0.5281 1.0
C C46 8 0.2124 0.2232 0.9606 1.0
C C47 8 0.2249 0.1140 0.2103 1.0
C C48 8 0.2267 0.1140 0.1233 1.0
C C49 8 0.2303 0.7154 0.8962 1.0
C C50 8 0.2354 0.2438 0.5360 1.0
C C51 8 0.2427 0.5065 0.9032 1.0
C C52 8 0.2446 0.1841 0.8274 1.0
N N53 8 0.1628 0.5337 0.9060 1.0
N N54 8 0.1923 0.0437 0.9164 1.0
N N55 8 0.2291 0.1147 0.0551 1.0
N N56 8 0.2478 0.0491 0.3897 1.0
F F57 8 0.0081 0.1917 0.3169 1.0
F F58 8 0.0168 0.7381 0.3952 1.0
F F59 8 0.0243 0.1407 0.1761 1.0
F F60 8 0.0357 0.7127 0.7572 1.0
F F61 8 0.0406 0.5544 0.7150 1.0
F F62 8 0.0658 0.5889 0.5665 1.0
F F63 8 0.0999 0.0188 0.1079 1.0
F F64 8 0.1111 0.2352 0.2080 1.0
F F65 8 0.1203 0.6928 0.2883 1.0
F F66 8 0.1684 0.6258 0.6800 1.0
F F67 8 0.2030 0.5197 0.7252 1.0
F F68 8 0.2262 0.5505 0.5740 1.0
]
|
[0.267,0.52,0.173,0.208,0.18,0.252,0.484,0.243,0.383,0.207,0.26,0.382,0.253,0.347,0.193,0.737,0.578,0.504,0.514,0.656,1.0,0.925,0.772,0.587,0.552,0.544,0.534,0.493,0.461,0.421,0.413,0.378,0.367,0.34,0.34,0.337,0.328,0.297,0.288,0.272]
|
COD
|
2235041
|
C16H14N2O4S
|
data_[H56C64S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5020]
_cell_length_b [7.6490]
_cell_length_c [19.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16S(NO2)2]
_chemical_formula_sum '[H56 C64 S4 N8 O16]'
_cell_volume [1503.1097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0429 0.6193 0.2964 1.0
H H1 4 0.0997 0.1885 0.3678 1.0
H H2 4 0.1606 0.5156 0.5584 1.0
H H3 4 0.1836 0.2183 0.5335 1.0
H H4 4 0.1892 0.0690 0.7585 1.0
H H5 4 0.1904 0.7355 0.6445 1.0
H H6 4 0.2296 0.0899 0.3594 1.0
H H7 4 0.2385 0.2408 0.4179 1.0
H H8 4 0.3279 0.6898 0.7570 1.0
H H9 4 0.4040 0.0927 0.8253 1.0
H H10 4 0.4041 0.2003 0.6986 1.0
H H11 4 0.4344 0.0758 0.2832 1.0
H H12 4 0.4762 0.5714 0.4281 1.0
H H13 4 0.4835 0.6611 0.0625 1.0
C C14 4 0.1311 0.6103 0.3229 1.0
C C15 4 0.1745 0.7084 0.3838 1.0
C C16 4 0.1852 0.1440 0.3935 1.0
C C17 4 0.2163 0.0035 0.1043 1.0
C C18 4 0.2174 0.0016 0.8007 1.0
C C19 4 0.2342 0.6267 0.6553 1.0
C C20 4 0.2801 0.1627 0.1203 1.0
C C21 4 0.2846 0.5399 0.9966 1.0
C C22 4 0.3045 0.6997 0.4237 1.0
C C23 4 0.3156 0.5998 0.7220 1.0
C C24 4 0.3330 0.0711 0.5586 1.0
C C25 4 0.3453 0.0147 0.8404 1.0
C C26 4 0.3497 0.6857 0.9854 1.0
C C27 4 0.3610 0.1906 0.1872 1.0
C C28 4 0.3782 0.0577 0.2374 1.0
C C29 4 0.3885 0.5833 0.4012 1.0
S S30 4 0.0698 0.6505 0.9163 1.0
N N31 4 0.1670 0.0126 0.4466 1.0
N N32 4 0.2571 0.2079 0.5663 1.0
O O33 4 0.0304 0.0885 0.6415 1.0
O O34 4 0.0345 0.7324 0.9759 1.0
O O35 4 0.4402 0.0383 0.6005 1.0
O O36 4 0.4611 0.7361 0.0301 1.0
]
|
[0.33,0.424,0.158,0.203,0.279,0.535,0.382,0.686,0.414,0.574,0.461,0.306,0.451,0.247,0.682,0.573,0.211,0.447,0.258,0.252,1.0,0.351,0.313,0.296,0.257,0.193,0.151,0.145,0.13,0.129,0.128,0.123,0.119,0.115,0.107,0.106,0.105,0.103,0.102,0.1]
|
COD
|
2203726
|
C11H11ClN2OS
|
data_[H44C44S4N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3014]
_cell_length_b [10.5020]
_cell_length_c [21.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11SN2ClO]
_chemical_formula_sum '[H44 C44 S4 N8 Cl4 O4]'
_cell_volume [1169.2711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0824 0.0568 0.2655 1.0
H H1 4 0.1025 0.1024 0.5299 1.0
H H2 4 0.1287 0.0397 0.1585 1.0
H H3 4 0.1350 0.0913 0.9056 1.0
H H4 4 0.1474 0.1594 0.0470 1.0
H H5 4 0.2150 0.0666 0.6901 1.0
H H6 4 0.2316 0.2460 0.6029 1.0
H H7 4 0.3175 0.7192 0.6235 1.0
H H8 4 0.3629 0.7390 0.9255 1.0
H H9 4 0.4355 0.6166 0.4209 1.0
H H10 4 0.4982 0.6655 0.1415 1.0
C C11 4 0.0054 0.5080 0.6762 1.0
C C12 4 0.0199 0.5012 0.2599 1.0
C C13 4 0.1516 0.0879 0.8622 1.0
C C14 4 0.1972 0.0721 0.7335 1.0
C C15 4 0.2573 0.2308 0.0595 1.0
C C16 4 0.2795 0.1499 0.4606 1.0
C C17 4 0.3329 0.1629 0.8370 1.0
C C18 4 0.3489 0.1539 0.7716 1.0
C C19 4 0.4216 0.6759 0.5123 1.0
C C20 4 0.4727 0.6946 0.4445 1.0
C C21 4 0.4898 0.7500 0.1229 1.0
S S22 4 0.1808 0.0314 0.4110 1.0
N N23 4 0.1974 0.1618 0.5172 1.0
N N24 4 0.4500 0.2416 0.4436 1.0
Cl Cl25 4 0.4375 0.7493 0.2634 1.0
O O26 4 0.2769 0.5965 0.5293 1.0
]
|
[0.265,0.263,0.187,0.283,0.404,0.478,0.31,0.358,0.276,0.337,0.501,0.187,0.498,0.38,0.51,0.201,0.434,0.379,0.209,0.324,1.0,0.433,0.307,0.293,0.285,0.282,0.274,0.27,0.258,0.242,0.241,0.223,0.207,0.196,0.195,0.188,0.183,0.182,0.176,0.173]
|
COD
|
2232478
|
C43H87N5O9P2
|
data_[P4H172C86N10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [14.2351]
_cell_length_b [14.3010]
_cell_length_c [15.3021]
_cell_angle_alpha [64.6260]
_cell_angle_beta [79.7250]
_cell_angle_gamma [60.9600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H86C43N5O9]
_chemical_formula_sum '[P4 H172 C86 N10 O18]'
_cell_volume [2459.0398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.3570 0.7867 0.8838 1.0
P P1 2 0.3943 0.9750 0.7026 1.0
H H2 2 0.0088 0.3296 0.0089 1.0
H H3 2 0.0129 0.9602 0.8597 1.0
H H4 2 0.0165 0.1174 0.5175 1.0
H H5 2 0.0304 0.2569 0.7816 1.0
H H6 2 0.0319 0.8502 0.2548 1.0
H H7 2 0.0365 0.0832 0.9703 1.0
H H8 2 0.0381 0.1100 0.2313 1.0
H H9 2 0.0608 0.0093 0.4010 1.0
H H10 2 0.0624 0.8417 0.1071 1.0
H H11 2 0.0632 0.9276 0.6320 1.0
H H12 2 0.0674 0.1897 0.6075 1.0
H H13 2 0.0689 0.2318 0.3037 1.0
H H14 2 0.0706 0.5302 0.8841 1.0
H H15 2 0.0761 0.4084 0.2536 1.0
H H16 2 0.0782 0.3594 0.8530 1.0
H H17 2 0.0795 0.5104 0.6056 0.51
H H18 2 0.0798 0.8305 0.4179 1.0
H H19 2 0.0807 0.1914 0.0438 1.0
H H20 2 0.0868 0.5646 0.5588 0.49
H H21 2 0.0888 0.5320 0.4934 0.51
H H22 2 0.0940 0.6680 0.0973 1.0
H H23 2 0.0959 0.7594 0.9906 1.0
H H24 2 0.0986 0.6310 0.8714 1.0
H H25 2 0.1002 0.3002 0.4221 1.0
H H26 2 0.1100 0.9065 0.7965 1.0
H H27 2 0.1142 0.9731 0.2604 1.0
H H28 2 0.1243 0.2563 0.2010 1.0
H H29 2 0.1279 0.4022 0.6664 0.49
H H30 2 0.1456 0.0534 0.6355 1.0
H H31 2 0.1505 0.0155 0.8486 1.0
H H32 2 0.1526 0.5867 0.7344 1.0
H H33 2 0.1528 0.4873 0.0290 1.0
H H34 2 0.1552 0.5166 0.4789 0.49
H H35 2 0.1602 0.5586 0.5404 0.51
H H36 2 0.1717 0.3674 0.3886 1.0
H H37 2 0.1740 0.0946 0.7568 1.0
H H38 2 0.1743 0.3528 0.5654 0.51
H H39 2 0.1764 0.2838 0.9309 1.0
H H40 2 0.1940 0.0812 0.4582 1.0
H H41 2 0.2032 0.3457 0.2403 1.0
H H42 2 0.2035 0.6222 0.3243 1.0
H H43 2 0.2071 0.1109 0.9211 1.0
H H44 2 0.2099 0.2023 0.8145 1.0
H H45 2 0.2113 0.6836 0.2096 1.0
H H46 2 0.2117 0.9013 0.4931 1.0
H H47 2 0.2137 0.5213 0.5558 0.49
H H48 2 0.2212 0.0578 0.3117 1.0
H H49 2 0.2218 0.3877 0.9883 1.0
H H50 2 0.2227 0.4515 0.8004 1.0
H H51 2 0.2343 0.8889 0.0453 1.0
H H52 2 0.2378 0.4941 0.2484 1.0
H H53 2 0.2395 0.9510 0.0943 1.0
H H54 2 0.2461 0.7036 0.5467 1.0
H H55 2 0.2487 0.3529 0.6377 0.49
H H56 2 0.2580 0.3995 0.5189 0.51
H H57 2 0.2697 0.6350 0.7773 1.0
H H58 2 0.2715 0.5691 0.9653 1.0
H H59 2 0.2732 0.1700 0.4967 1.0
H H60 2 0.2781 0.7522 0.4364 1.0
H H61 2 0.2958 0.1218 0.2752 1.0
H H62 2 0.2962 0.8176 0.5835 1.0
H H63 2 0.3126 0.7182 0.2864 1.0
H H64 2 0.3275 0.1957 0.3935 1.0
H H65 2 0.3332 0.4394 0.3247 1.0
H H66 2 0.3344 0.8184 0.7455 1.0
H H67 2 0.3391 0.5371 0.7348 1.0
H H68 2 0.3407 0.4333 0.0303 1.0
H H69 2 0.3415 0.5543 0.1187 1.0
H H70 2 0.3545 0.8930 0.3852 1.0
H H71 2 0.3560 0.1600 0.0305 1.0
H H72 2 0.3639 0.9648 0.5244 1.0
H H73 2 0.3693 0.9720 0.9031 1.0
H H74 2 0.3789 0.5816 0.3503 1.0
H H75 2 0.3893 0.3904 0.8921 1.0
H H76 2 0.3932 0.6935 0.1455 1.0
H H77 2 0.4085 0.4170 0.1800 1.0
H H78 2 0.4105 0.8430 0.2122 1.0
H H79 2 0.4138 0.9935 0.4292 1.0
H H80 2 0.4167 0.5670 0.5166 1.0
H H81 2 0.4229 0.1934 0.2265 1.0
H H82 2 0.4252 0.6016 0.6004 1.0
H H83 2 0.4311 0.5639 0.8850 1.0
H H84 2 0.4332 0.1331 0.7720 1.0
H H85 2 0.4333 0.3947 0.5032 1.0
H H86 2 0.4642 0.8487 0.9652 1.0
H H87 2 0.4665 0.1974 0.5541 1.0
H H88 2 0.4854 0.6896 0.4042 1.0
H H89 2 0.4868 0.6349 0.2247 1.0
H H90 2 0.4902 0.5518 0.7395 1.0
H H91 2 0.4955 0.7557 0.5544 1.0
H H92 2 0.4967 0.4372 0.9396 1.0
C C93 2 0.0031 0.8404 0.0831 1.0
C C94 2 0.0065 0.8941 0.4152 1.0
C C95 2 0.0087 0.0093 0.3659 1.0
C C96 2 0.0371 0.9711 0.7928 1.0
C C97 2 0.0399 0.0325 0.2626 1.0
C C98 2 0.0403 0.2642 0.9878 1.0
C C99 2 0.0411 0.0863 0.7434 1.0
C C100 2 0.0493 0.7435 0.0454 1.0
C C101 2 0.0710 0.1113 0.6388 1.0
C C102 2 0.0725 0.1806 0.8356 1.0
C C103 2 0.1170 0.2829 0.9067 1.0
C C104 2 0.1286 0.5069 0.5520 0.51
C C105 2 0.1303 0.5485 0.8805 1.0
C C106 2 0.1335 0.2372 0.2702 1.0
C C107 2 0.1431 0.3346 0.2792 1.0
C C108 2 0.1560 0.5078 0.5459 0.49
C C109 2 0.1629 0.1867 0.8691 1.0
C C110 2 0.1631 0.3049 0.3844 1.0
C C111 2 0.1745 0.3894 0.6121 0.49
C C112 2 0.1975 0.5318 0.7948 1.0
C C113 2 0.1976 0.4703 0.9751 1.0
C C114 2 0.2138 0.3878 0.5766 0.51
C C115 2 0.2327 0.1197 0.3139 1.0
C C116 2 0.2529 0.6201 0.2699 1.0
C C117 2 0.2550 0.0914 0.4187 1.0
C C118 2 0.2637 0.1889 0.4276 1.0
C C119 2 0.2851 0.8367 0.5147 1.0
C C120 2 0.2946 0.5526 0.7893 1.0
C C121 2 0.2956 0.4893 0.9702 1.0
C C122 2 0.2969 0.7302 0.5041 1.0
C C123 2 0.2976 0.5032 0.2622 1.0
C C124 2 0.3432 0.6395 0.2862 1.0
C C125 2 0.3618 0.4730 0.8835 1.0
C C126 2 0.3671 0.8742 0.4543 1.0
C C127 2 0.3784 0.4946 0.1820 1.0
C C128 2 0.3889 0.0829 0.0785 1.0
C C129 2 0.4104 0.6314 0.5302 1.0
C C130 2 0.4188 0.9115 0.1766 1.0
C C131 2 0.4263 0.6287 0.2083 1.0
C C132 2 0.4409 0.8630 0.8287 1.0
C C133 2 0.4432 0.9125 0.9000 1.0
C C134 2 0.4691 0.5129 0.1992 1.0
C C135 2 0.4811 0.7765 0.4858 1.0
C C136 2 0.4936 0.6701 0.4737 1.0
C C137 2 0.4949 0.0763 0.8138 1.0
N N138 2 0.1199 0.0866 0.7974 1.0
N N139 2 0.3458 0.0111 0.1090 1.0
N N140 2 0.3570 0.9806 0.4603 1.0
N N141 2 0.4567 0.4921 0.8832 1.0
N N142 2 0.4847 0.0347 0.1232 1.0
O O143 2 0.1696 0.3108 0.6083 0.49
O O144 2 0.2111 0.9104 0.0926 1.0
O O145 2 0.2589 0.8658 0.9197 1.0
O O146 2 0.2774 0.3075 0.6312 0.51
O O147 2 0.3060 0.0870 0.7088 1.0
O O148 2 0.3284 0.7695 0.7988 1.0
O O149 2 0.3522 0.9259 0.6557 1.0
O O150 2 0.4227 0.6662 0.9569 1.0
O O151 2 0.4516 0.2236 0.1771 1.0
O O152 2 0.4956 0.9797 0.6577 1.0
]
|
[0.212,0.223,0.214,0.282,0.194,0.228,0.226,0.231,0.325,0.287,0.267,0.447,0.334,0.253,0.232,0.232,0.232,0.089,0.541,0.199,1.0,0.821,0.645,0.381,0.352,0.347,0.343,0.336,0.335,0.296,0.293,0.293,0.287,0.269,0.267,0.266,0.265,0.261,0.242,0.236]
|
COD
|
2202594
|
C16H16N2O5
|
data_[H32C32N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3480]
_cell_length_b [9.6140]
_cell_length_c [9.8720]
_cell_angle_alpha [77.0150]
_cell_angle_beta [63.9330]
_cell_angle_gamma [88.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C16N2O5]
_chemical_formula_sum '[H32 C32 N4 O10]'
_cell_volume [774.2867]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0186 0.9244 0.9006 1.0
H H1 2 0.0199 0.5521 0.0914 1.0
H H2 2 0.0736 0.8737 0.3226 1.0
H H3 2 0.1047 0.8971 0.6477 1.0
H H4 2 0.1725 0.8566 0.9028 1.0
H H5 2 0.1850 0.4065 0.4410 1.0
H H6 2 0.1871 0.0048 0.7898 1.0
H H7 2 0.2292 0.9103 0.1650 1.0
H H8 2 0.2363 0.8194 0.3148 1.0
H H9 2 0.2526 0.8213 0.6576 1.0
H H10 2 0.2720 0.1910 0.5310 1.0
H H11 2 0.3435 0.3919 0.6887 1.0
H H12 2 0.4120 0.0450 0.3660 1.0
H H13 2 0.4560 0.1060 0.1080 1.0
H H14 2 0.4904 0.5516 0.3332 1.0
H H15 2 0.4946 0.3077 0.6173 1.0
C C16 2 0.0362 0.5273 0.1827 1.0
C C17 2 0.0700 0.6057 0.7133 1.0
C C18 2 0.1289 0.9126 0.8383 1.0
C C19 2 0.1393 0.7061 0.2228 1.0
C C20 2 0.1422 0.8387 0.7175 1.0
C C21 2 0.1726 0.8391 0.2595 1.0
C C22 2 0.2188 0.5062 0.1333 1.0
C C23 2 0.2370 0.3445 0.3733 1.0
C C24 2 0.2626 0.3786 0.2208 1.0
C C25 2 0.2924 0.2187 0.4264 1.0
C C26 2 0.3013 0.4886 0.9661 1.0
C C27 2 0.3417 0.2891 0.1232 1.0
C C28 2 0.3726 0.1314 0.3278 1.0
C C29 2 0.3992 0.1646 0.1742 1.0
C C30 2 0.4078 0.2792 0.8489 1.0
C C31 2 0.4419 0.3643 0.6916 1.0
N N32 2 0.0056 0.6498 0.2525 1.0
N N33 2 0.3587 0.3525 0.9702 1.0
O O34 2 0.0450 0.7042 0.7956 1.0
O O35 2 0.1613 0.6210 0.5799 1.0
O O36 2 0.2738 0.6394 0.1450 1.0
O O37 2 0.3074 0.5755 0.8549 1.0
O O38 2 0.4210 0.1522 0.8786 1.0
]
|
[0.266,0.339,0.321,0.281,0.251,0.232,0.229,0.245,0.251,0.392,0.457,0.614,0.428,0.122,0.424,0.523,0.476,0.406,0.352,0.423,1.0,0.64,0.531,0.523,0.438,0.423,0.366,0.297,0.287,0.187,0.181,0.173,0.173,0.167,0.16,0.132,0.13,0.128,0.128,0.127]
|
COD
|
2204813
|
C40H48Bi3Cl18KN8
|
data_[K4Bi12H192C160N32Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [24.3920]
_cell_length_b [9.2780]
_cell_length_c [28.4030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBi3H48C40(N4Cl9)2]
_chemical_formula_sum '[K4 Bi12 H192 C160 N32 Cl72]'
_cell_volume [6403.5988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4068 0.6785 0.1816 1.0
Bi Bi1 4 0.0214 0.1687 0.1206 1.0
Bi Bi2 4 0.3378 0.7387 0.0527 1.0
Bi Bi3 4 0.3578 0.1629 0.2969 1.0
H H4 4 0.0018 0.5378 0.8083 1.0
H H5 4 0.0072 0.7418 0.0220 1.0
H H6 4 0.0173 0.6663 0.1572 1.0
H H7 4 0.0351 0.1338 0.8289 1.0
H H8 4 0.0409 0.5245 0.0496 1.0
H H9 4 0.0657 0.5774 0.5208 1.0
H H10 4 0.0664 0.5670 0.7591 1.0
H H11 4 0.1050 0.1552 0.7798 1.0
H H12 4 0.1073 0.1780 0.4515 1.0
H H13 4 0.1203 0.6950 0.4021 1.0
H H14 4 0.1217 0.1270 0.2455 1.0
H H15 4 0.1277 0.0552 0.3832 1.0
H H16 4 0.1318 0.5025 0.0720 1.0
H H17 4 0.1353 0.6336 0.2075 1.0
H H18 4 0.1446 0.5312 0.3491 1.0
H H19 4 0.1547 0.5915 0.5410 1.0
H H20 4 0.1641 0.6415 0.7358 1.0
H H21 4 0.1685 0.1924 0.1204 1.0
H H22 4 0.1789 0.1774 0.9905 1.0
H H23 4 0.1852 0.6751 0.9445 1.0
H H24 4 0.1888 0.6960 0.0702 1.0
H H25 4 0.1954 0.0542 0.7114 1.0
H H26 4 0.2116 0.0780 0.3567 1.0
H H27 4 0.2123 0.5103 0.6464 1.0
H H28 4 0.2196 0.1086 0.6062 1.0
H H29 4 0.2349 0.0172 0.8407 1.0
H H30 4 0.2531 0.6128 0.7691 1.0
H H31 4 0.2597 0.1627 0.9580 1.0
H H32 4 0.2718 0.2144 0.3947 1.0
H H33 4 0.2739 0.7187 0.9347 1.0
H H34 4 0.2805 0.0132 0.7428 1.0
H H35 4 0.3007 0.6191 0.3822 1.0
H H36 4 0.3026 0.5098 0.6549 1.0
H H37 4 0.3115 0.6955 0.2706 1.0
H H38 4 0.3123 0.1162 0.6147 1.0
H H39 4 0.3489 0.1233 0.4911 1.0
H H40 4 0.3546 0.1776 0.1411 1.0
H H41 4 0.3663 0.1573 0.0177 1.0
H H42 4 0.4031 0.0023 0.4524 1.0
H H43 4 0.4263 0.5799 0.3966 1.0
H H44 4 0.4424 0.0490 0.9995 1.0
H H45 4 0.4512 0.0656 0.8420 1.0
H H46 4 0.4582 0.6922 0.8983 1.0
H H47 4 0.4617 0.2201 0.2159 1.0
H H48 4 0.4830 0.0968 0.4339 1.0
H H49 4 0.4839 0.1182 0.6579 1.0
H H50 4 0.4948 0.6725 0.5417 1.0
H H51 4 0.4969 0.5075 0.7148 1.0
C C52 4 0.0113 0.1598 0.3228 1.0
C C53 4 0.0421 0.2227 0.8147 1.0
C C54 4 0.0447 0.7309 0.0320 1.0
C C55 4 0.0608 0.0222 0.2737 1.0
C C56 4 0.0644 0.6041 0.0479 1.0
C C57 4 0.0832 0.2356 0.7857 1.0
C C58 4 0.0930 0.1364 0.2653 1.0
C C59 4 0.1176 0.5920 0.0613 1.0
C C60 4 0.1313 0.6713 0.5434 1.0
C C61 4 0.1421 0.1858 0.4398 1.0
C C62 4 0.1514 0.7048 0.0598 1.0
C C63 4 0.1543 0.1140 0.3996 1.0
C C64 4 0.1577 0.6797 0.3981 1.0
C C65 4 0.1717 0.6468 0.2206 1.0
C C66 4 0.1721 0.5822 0.3674 1.0
C C67 4 0.1844 0.2280 0.9626 1.0
C C68 4 0.1886 0.7197 0.7376 1.0
C C69 4 0.1956 0.7450 0.9230 1.0
C C70 4 0.2033 0.1276 0.3841 1.0
C C71 4 0.2066 0.5372 0.2228 1.0
C C72 4 0.2071 0.1894 0.1249 1.0
C C73 4 0.2250 0.5549 0.3616 1.0
C C74 4 0.2314 0.2209 0.9438 1.0
C C75 4 0.2326 0.0721 0.1397 1.0
C C76 4 0.2374 0.1945 0.6162 1.0
C C77 4 0.2410 0.7025 0.7568 1.0
C C78 4 0.2633 0.6333 0.3866 1.0
C C79 4 0.2748 0.6849 0.2579 1.0
C C80 4 0.2916 0.1978 0.6215 1.0
C C81 4 0.3160 0.1823 0.1366 1.0
C C82 4 0.3909 0.2063 0.9997 1.0
C C83 4 0.4123 0.0967 0.4623 1.0
C C84 4 0.4352 0.1445 0.9897 1.0
C C85 4 0.4496 0.6110 0.3739 1.0
C C86 4 0.4591 0.1509 0.4513 1.0
C C87 4 0.4680 0.7433 0.3750 1.0
C C88 4 0.4720 0.2156 0.9652 1.0
C C89 4 0.4847 0.1923 0.1925 1.0
C C90 4 0.4950 0.5597 0.3083 1.0
C C91 4 0.4979 0.2126 0.6585 1.0
N N92 4 0.0216 0.0370 0.3025 1.0
N N93 4 0.0787 0.6604 0.5306 1.0
N N94 4 0.2398 0.2076 0.4059 1.0
N N95 4 0.2488 0.7324 0.4179 1.0
N N96 4 0.2575 0.5588 0.2414 1.0
N N97 4 0.2862 0.0693 0.1452 1.0
N N98 4 0.3797 0.1635 0.4849 1.0
N N99 4 0.4634 0.5225 0.3416 1.0
Cl Cl100 4 0.0422 0.6647 0.3057 1.0
Cl Cl101 4 0.0455 0.0185 0.9263 1.0
Cl Cl102 4 0.0456 0.6184 0.9156 1.0
Cl Cl103 4 0.0803 0.1963 0.0444 1.0
Cl Cl104 4 0.0861 0.1240 0.6667 1.0
Cl Cl105 4 0.0865 0.5488 0.6542 1.0
Cl Cl106 4 0.2503 0.1962 0.2698 1.0
Cl Cl107 4 0.2700 0.5435 0.5257 1.0
Cl Cl108 4 0.2712 0.5313 0.0085 1.0
Cl Cl109 4 0.2872 0.7088 0.1345 1.0
Cl Cl110 4 0.3345 0.5357 0.8561 1.0
Cl Cl111 4 0.3496 0.1496 0.8678 1.0
Cl Cl112 4 0.3753 0.5476 0.7339 1.0
Cl Cl113 4 0.3761 0.0941 0.7385 1.0
Cl Cl114 4 0.3867 0.7351 0.4727 1.0
Cl Cl115 4 0.4077 0.5255 0.0846 1.0
Cl Cl116 4 0.4085 0.5812 0.5991 1.0
Cl Cl117 4 0.4680 0.1694 0.3224 1.0
]
|
[0.52,0.321,0.216,0.44,0.455,0.135,0.255,0.661,0.465,0.175,0.228,0.921,0.418,0.081,0.411,0.478,0.813,0.665,0.285,0.539,1.0,0.766,0.685,0.667,0.641,0.629,0.601,0.538,0.519,0.478,0.464,0.43,0.376,0.375,0.363,0.361,0.36,0.346,0.344,0.32]
|
COD
|
2021939
|
C28H18CuN4O5S2
|
data_[Cu4H72C112S8N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0860]
_cell_length_b [8.0671]
_cell_length_c [15.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH18C28S2N4O5]
_chemical_formula_sum '[Cu4 H72 C112 S8 N16 O20]'
_cell_volume [2638.1002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2500 0.2500 0.5000 1.0
H H1 8 0.0038 0.1112 0.8389 1.0
H H2 8 0.0181 0.3791 0.3744 1.0
H H3 8 0.0803 0.2310 0.6118 1.0
H H4 8 0.1019 0.4597 0.8282 1.0
H H5 8 0.1193 0.2351 0.2849 1.0
H H6 8 0.1329 0.0074 0.4861 1.0
H H7 8 0.2037 0.1127 0.2379 1.0
H H8 8 0.2141 0.4395 0.1096 1.0
H H9 8 0.2215 0.3160 0.8654 1.0
C C10 8 0.0238 0.4710 0.9777 1.0
C C11 8 0.0378 0.0652 0.6756 1.0
C C12 8 0.0384 0.4711 0.4042 1.0
C C13 8 0.0496 0.0748 0.2257 1.0
C C14 8 0.0872 0.4365 0.8774 1.0
C C15 8 0.0884 0.1373 0.6466 1.0
C C16 8 0.1094 0.3117 0.9317 1.0
C C17 8 0.1116 0.1416 0.2499 1.0
C C18 8 0.1508 0.0717 0.6690 1.0
C C19 8 0.1619 0.0682 0.2217 1.0
C C20 8 0.1633 0.0408 0.9597 1.0
C C21 8 0.2047 0.1425 0.6336 1.0
C C22 8 0.2117 0.2207 0.8926 1.0
C C23 8 0.2471 0.0792 0.9070 1.0
S S24 8 0.0719 0.3018 0.0162 1.0
N N25 8 0.1586 0.1951 0.9263 1.0
N N26 8 0.2171 0.0322 0.4498 1.0
O O27 8 0.1862 0.2453 0.5704 1.0
O O28 8 0.2385 0.4047 0.3397 1.0
O O29 4 0.0000 0.1620 0.2500 1.0
]
|
[0.511,0.459,0.246,0.127,0.439,0.481,0.346,0.385,0.592,0.656,0.255,0.646,0.357,0.302,0.276,0.993,0.445,0.736,0.996,0.999,1.0,0.852,0.524,0.458,0.449,0.426,0.413,0.401,0.388,0.328,0.32,0.316,0.314,0.312,0.311,0.302,0.301,0.273,0.259,0.242]
|
COD
|
2226765
|
C15H13NO
|
data_[H52C60N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6523]
_cell_length_b [8.2312]
_cell_length_c [15.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15NO]
_chemical_formula_sum '[H52 C60 N4 O4]'
_cell_volume [1172.0970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0678 0.6114 0.5592 1.0
H H1 4 0.0992 0.6383 0.2610 1.0
H H2 4 0.1192 0.0561 0.2443 1.0
H H3 4 0.1847 0.2473 0.8679 1.0
H H4 4 0.1946 0.2157 0.5599 1.0
H H5 4 0.2625 0.5368 0.8092 1.0
H H6 4 0.2938 0.5027 0.6242 1.0
H H7 4 0.3011 0.2395 0.3329 1.0
H H8 4 0.3188 0.6382 0.2660 1.0
H H9 4 0.3274 0.1593 0.4339 1.0
H H10 4 0.3884 0.7049 0.9524 1.0
H H11 4 0.4509 0.5937 0.5720 1.0
H H12 4 0.4826 0.5439 0.2110 1.0
C C13 4 0.0144 0.0376 0.6553 1.0
C C14 4 0.0413 0.1444 0.5934 1.0
C C15 4 0.0895 0.7342 0.9640 1.0
C C16 4 0.1177 0.5683 0.2205 1.0
C C17 4 0.1306 0.6474 0.5369 1.0
C C18 4 0.1747 0.1450 0.5994 1.0
C C19 4 0.1872 0.6786 0.9339 1.0
C C20 4 0.1900 0.0304 0.3123 1.0
C C21 4 0.2485 0.5665 0.2235 1.0
C C22 4 0.2568 0.1842 0.3666 1.0
C C23 4 0.2655 0.5838 0.5759 1.0
C C24 4 0.2789 0.0397 0.6647 1.0
C C25 4 0.3242 0.7417 0.9732 1.0
C C26 4 0.3601 0.6389 0.5443 1.0
C C27 4 0.4209 0.0386 0.6730 1.0
N N28 4 0.1224 0.5604 0.8604 1.0
O O29 4 0.4655 0.1354 0.6349 1.0
]
|
[0.262,0.328,0.269,0.289,0.134,0.229,0.18,0.603,0.226,0.14,0.282,0.37,0.35,0.489,0.533,0.296,0.194,0.18,0.221,0.328,1.0,0.724,0.501,0.463,0.233,0.221,0.212,0.171,0.166,0.155,0.146,0.14,0.138,0.125,0.117,0.105,0.105,0.104,0.099,0.098]
|
COD
|
2227169
|
C22H25F5N4O9
|
data_[H200C176N32O72F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [26.8973]
_cell_length_b [7.9070]
_cell_length_c [24.7763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H25C22N4O9F5]
_chemical_formula_sum '[H200 C176 N32 O72 F40]'
_cell_volume [5145.5635]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0007 0.2468 0.8938 1.0
H H1 4 0.0056 0.7023 0.8720 1.0
H H2 4 0.0084 0.8635 0.3083 1.0
H H3 4 0.0183 0.6663 0.9362 1.0
H H4 4 0.0339 0.1221 0.0016 0.511
H H5 4 0.0354 0.3630 0.2760 1.0
H H6 4 0.0378 0.7119 0.0944 1.0
H H7 4 0.0409 0.3459 0.8681 1.0
H H8 4 0.0413 0.4095 0.2154 1.0
H H9 4 0.0432 0.9724 0.0061 0.489
H H10 4 0.0462 0.9325 0.7693 1.0
H H11 4 0.0502 0.9822 0.2899 1.0
H H12 4 0.0596 0.7633 0.2239 1.0
H H13 4 0.0690 0.9576 0.0243 0.511
H H14 4 0.0709 0.2634 0.7837 1.0
H H15 4 0.0737 0.8604 0.8968 1.0
H H16 4 0.0924 0.0171 0.5836 1.0
H H17 4 0.0936 0.6752 0.8071 1.0
H H18 4 0.0942 0.8615 0.0054 0.489
H H19 4 0.0958 0.5641 0.7555 1.0
H H20 4 0.1043 0.8660 0.1674 1.0
H H21 4 0.1069 0.3053 0.1926 1.0
H H22 4 0.1101 0.3332 0.8354 1.0
H H23 4 0.1113 0.9009 0.3753 1.0
H H24 4 0.1117 0.7792 0.4257 1.0
H H25 4 0.1208 0.0329 0.6841 1.0
H H26 4 0.1218 0.0463 0.9557 1.0
H H27 4 0.1281 0.1722 0.6045 1.0
H H28 4 0.1282 0.7477 0.2973 1.0
H H29 4 0.1292 0.2169 0.7930 1.0
H H30 4 0.1382 0.0613 0.5555 1.0
H H31 4 0.1385 0.0131 0.1508 1.0
H H32 4 0.1466 0.6133 0.7970 1.0
H H33 4 0.1531 0.3947 0.1746 1.0
H H34 4 0.1556 0.7705 0.3940 1.0
H H35 4 0.1557 0.9180 0.2081 1.0
H H36 4 0.1617 0.2929 0.2299 1.0
H H37 4 0.1767 0.2699 0.9253 1.0
H H38 4 0.1836 0.0395 0.7591 1.0
H H39 4 0.1922 0.0373 0.0961 1.0
H H40 4 0.1937 0.8811 0.8584 1.0
H H41 4 0.2008 0.6399 0.7514 1.0
H H42 4 0.2049 0.6703 0.2314 1.0
H H43 4 0.2063 0.2512 0.6975 1.0
H H44 4 0.2070 0.6663 0.6899 1.0
H H45 4 0.2073 0.6292 0.0873 1.0
H H46 4 0.2098 0.1730 0.9781 1.0
H H47 4 0.2193 0.8517 0.0330 1.0
H H48 4 0.2244 0.9218 0.9195 1.0
H H49 4 0.2328 0.0904 0.1501 1.0
H H50 4 0.2452 0.3864 0.1274 1.0
H H51 4 0.2461 0.1184 0.6832 1.0
C C52 4 0.0019 0.0442 0.8093 1.0
C C53 4 0.0021 0.7319 0.0929 1.0
C C54 4 0.0070 0.6392 0.4262 1.0
C C55 4 0.0094 0.3027 0.4007 1.0
C C56 4 0.0243 0.8948 0.2780 1.0
C C57 4 0.0259 0.4073 0.6318 1.0
C C58 4 0.0280 0.5750 0.6195 1.0
C C59 4 0.0354 0.2465 0.8883 1.0
C C60 4 0.0418 0.5377 0.4584 1.0
C C61 4 0.0434 0.3682 0.4461 1.0
C C62 4 0.0451 0.0879 0.8573 1.0
C C63 4 0.0457 0.4512 0.2533 1.0
C C64 4 0.0508 0.7409 0.2601 1.0
C C65 4 0.0546 0.9581 0.9050 1.0
C C66 4 0.0692 0.0750 0.0090 0.511
C C67 4 0.0799 0.9784 0.0043 0.489
C C68 4 0.0847 0.0647 0.9537 1.0
C C69 4 0.0984 0.6781 0.2994 1.0
C C70 4 0.1015 0.2382 0.8110 1.0
C C71 4 0.1021 0.4960 0.2762 1.0
C C72 4 0.1110 0.6640 0.6579 1.0
C C73 4 0.1130 0.6522 0.7794 1.0
C C74 4 0.1201 0.7895 0.3900 1.0
C C75 4 0.1269 0.0595 0.5897 1.0
C C76 4 0.1281 0.3757 0.3212 1.0
C C77 4 0.1384 0.3650 0.2052 1.0
C C78 4 0.1388 0.9057 0.1697 1.0
C C79 4 0.1416 0.7805 0.7030 1.0
C C80 4 0.1490 0.9609 0.6827 1.0
C C81 4 0.1955 0.0121 0.7251 1.0
C C82 4 0.1965 0.7195 0.7208 1.0
C C83 4 0.2044 0.2817 0.9582 1.0
C C84 4 0.2107 0.3061 0.3717 1.0
C C85 4 0.2160 0.1362 0.3636 1.0
C C86 4 0.2171 0.8268 0.1449 1.0
C C87 4 0.2207 0.6175 0.5533 1.0
C C88 4 0.2237 0.0042 0.1210 1.0
C C89 4 0.2240 0.9357 0.8806 1.0
C C90 4 0.2261 0.7855 0.5446 1.0
C C91 4 0.2276 0.1557 0.7110 1.0
C C92 4 0.2357 0.7039 0.1041 1.0
C C93 4 0.2398 0.3809 0.4179 1.0
C C94 4 0.2481 0.3066 0.7975 1.0
C C95 4 0.2495 0.5412 0.5990 1.0
C C96 4 0.2499 0.8238 0.0613 1.0
N N97 4 0.0147 0.9574 0.7678 1.0
N N98 4 0.0787 0.3480 0.0642 0.489
N N99 4 0.0869 0.4747 0.0512 0.511
N N100 4 0.0891 0.2300 0.0551 0.489
N N101 4 0.0936 0.3486 0.0497 0.511
N N102 4 0.1021 0.1849 0.0521 0.511
N N103 4 0.1086 0.0810 0.0501 0.489
N N104 4 0.1402 0.6349 0.9549 1.0
N N105 4 0.1609 0.5349 0.9683 1.0
N N106 4 0.1897 0.4143 0.9940 1.0
N N107 4 0.2359 0.7098 0.2389 1.0
O O108 4 0.0081 0.9042 0.9169 1.0
O O109 4 0.0165 0.5987 0.2550 1.0
O O110 4 0.0424 0.0832 0.1908 1.0
O O111 4 0.0598 0.6870 0.6539 1.0
O O112 4 0.0732 0.2415 0.9389 1.0
O O113 4 0.0921 0.6648 0.3544 1.0
O O114 4 0.0930 0.0920 0.8413 1.0
O O115 4 0.1086 0.2712 0.3448 1.0
O O116 4 0.1168 0.8016 0.7475 1.0
O O117 4 0.1282 0.5637 0.6303 1.0
O O118 4 0.1302 0.5180 0.2341 1.0
O O119 4 0.1594 0.9538 0.6290 1.0
O O120 4 0.1658 0.7812 0.1443 1.0
O O121 4 0.1797 0.4080 0.3328 1.0
O O122 4 0.2062 0.3802 0.7873 1.0
O O123 4 0.2224 0.1052 0.8681 1.0
O O124 4 0.2265 0.8616 0.7359 1.0
O O125 4 0.2372 0.4862 0.9075 1.0
F F126 4 0.0060 0.8058 0.4377 1.0
F F127 4 0.0108 0.1392 0.3887 1.0
F F128 4 0.0574 0.3446 0.6759 1.0
F F129 4 0.0745 0.6043 0.5014 1.0
F F130 4 0.0772 0.2673 0.4771 1.0
F F131 4 0.1869 0.5254 0.5167 1.0
F F132 4 0.1895 0.0608 0.3177 1.0
F F133 4 0.1978 0.8630 0.4996 1.0
F F134 4 0.2363 0.5473 0.4263 1.0
F F135 4 0.2442 0.3759 0.6077 1.0
]
|
[0.688,0.609,0.676,0.296,0.985,0.343,0.361,0.714,0.803,0.597,0.493,0.706,0.471,0.812,0.36,0.571,0.618,0.323,0.817,0.318,1.0,0.803,0.694,0.637,0.637,0.555,0.512,0.484,0.433,0.417,0.41,0.406,0.402,0.389,0.363,0.335,0.32,0.306,0.304,0.295]
|
COD
|
2234277
|
C11H12N4OS
|
data_[H48C44S4N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2826]
_cell_length_b [10.0341]
_cell_length_c [19.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C11SN4O]
_chemical_formula_sum '[H48 C44 S4 N16 O4]'
_cell_volume [1206.0543]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0055 0.2415 0.6516 1.0
H H1 4 0.0233 0.4361 0.3796 1.0
H H2 4 0.0270 0.0980 0.2711 1.0
H H3 4 0.0339 0.0427 0.5042 1.0
H H4 4 0.0386 0.7586 0.0374 1.0
H H5 4 0.0777 0.9617 0.7396 1.0
H H6 4 0.1050 0.3370 0.1401 1.0
H H7 4 0.1750 0.1550 0.9909 1.0
H H8 4 0.1991 0.8298 0.7147 1.0
H H9 4 0.2284 0.4327 0.3301 1.0
H H10 4 0.2325 0.9667 0.6732 1.0
H H11 4 0.2489 0.4851 0.4088 1.0
C C12 4 0.0498 0.9133 0.9025 1.0
C C13 4 0.0713 0.6299 0.5688 1.0
C C14 4 0.0876 0.2145 0.4479 1.0
C C15 4 0.0900 0.9224 0.2952 1.0
C C16 4 0.0903 0.7847 0.8794 1.0
C C17 4 0.1188 0.5083 0.6120 1.0
C C18 4 0.1282 0.0858 0.4727 1.0
C C19 4 0.1773 0.4210 0.3781 1.0
C C20 4 0.1888 0.9761 0.9493 1.0
C C21 4 0.2097 0.9268 0.7194 1.0
C C22 4 0.2260 0.2805 0.4024 1.0
S S23 4 0.2457 0.2083 0.7863 1.0
N N24 4 0.0861 0.4076 0.1628 1.0
N N25 4 0.1103 0.1042 0.9662 1.0
N N26 4 0.1126 0.0403 0.2647 1.0
N N27 4 0.2245 0.5094 0.1547 1.0
O O28 4 0.1811 0.7327 0.5656 1.0
]
|
[0.278,0.278,0.142,0.241,0.241,0.327,0.276,0.327,0.319,0.22,0.377,0.319,0.315,0.553,0.272,0.614,0.514,0.363,0.272,0.371,1.0,0.863,0.797,0.772,0.661,0.549,0.503,0.492,0.342,0.341,0.308,0.303,0.276,0.276,0.27,0.224,0.223,0.217,0.212,0.21]
|
COD
|
2209026
|
C17H14O3
|
data_[H56C68O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [29.8750]
_cell_length_b [6.0270]
_cell_length_c [7.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H14C17O3]
_chemical_formula_sum '[H56 C68 O12]'
_cell_volume [1306.4909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0754 0.3909 0.3723 1.0
H H1 8 0.0864 0.0952 0.6219 1.0
H H2 8 0.1447 0.4704 0.9528 1.0
H H3 8 0.2030 0.3270 0.2017 1.0
H H4 8 0.2115 0.2984 0.9898 1.0
H H5 8 0.2337 0.1342 0.1304 1.0
H H6 4 0.0000 0.0826 0.6656 1.0
H H7 4 0.0000 0.1264 0.4525 1.0
C C8 8 0.0399 0.3413 0.9513 1.0
C C9 8 0.0420 0.1272 0.0262 1.0
C C10 8 0.0778 0.4680 0.9232 1.0
C C11 8 0.0840 0.0465 0.0721 1.0
C C12 8 0.1192 0.3845 0.9708 1.0
C C13 8 0.1231 0.1729 0.0456 1.0
C C14 8 0.1673 0.0715 0.0911 1.0
C C15 8 0.2075 0.2214 0.1045 1.0
C C16 4 0.0000 0.0111 0.5458 1.0
O O17 8 0.1711 0.1266 0.6160 1.0
O O18 4 0.0000 0.4390 0.8975 1.0
]
|
[0.235,0.531,0.437,0.338,0.699,0.919,0.743,0.272,0.458,0.316,0.28,0.434,0.65,0.512,0.673,0.558,0.452,0.215,0.303,0.473,1.0,0.387,0.277,0.224,0.196,0.173,0.165,0.162,0.125,0.119,0.076,0.074,0.073,0.057,0.056,0.051,0.05,0.046,0.043,0.037]
|
COD
|
2231359
|
C21H25Cl2HgN5O
|
data_[Hg4H100C84N20Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4851]
_cell_length_b [15.1215]
_cell_length_c [19.3085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH25C21N5Cl2O]
_chemical_formula_sum '[Hg4 H100 C84 N20 Cl8 O4]'
_cell_volume [2428.2562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0825 0.1379 0.2330 1.0
H H1 4 0.0185 0.1152 0.6020 1.0
H H2 4 0.0277 0.2302 0.0383 1.0
H H3 4 0.0677 0.6518 0.5589 1.0
H H4 4 0.0838 0.5381 0.6366 1.0
H H5 4 0.0953 0.5446 0.8175 1.0
H H6 4 0.1427 0.1515 0.0658 1.0
H H7 4 0.1491 0.6688 0.1610 1.0
H H8 4 0.1513 0.2257 0.4134 1.0
H H9 4 0.1841 0.0406 0.5429 1.0
H H10 4 0.2504 0.6435 0.3873 1.0
H H11 4 0.2533 0.1249 0.7872 0.5
H H12 4 0.2652 0.1144 0.8177 0.5
H H13 4 0.2797 0.6819 0.0685 1.0
H H14 4 0.2967 0.0543 0.0247 1.0
H H15 4 0.3042 0.6837 0.7053 0.5
H H16 4 0.3053 0.5701 0.9738 1.0
H H17 4 0.3320 0.0371 0.8207 0.5
H H18 4 0.3342 0.1654 0.7069 0.5
H H19 4 0.3360 0.0602 0.7420 0.5
H H20 4 0.3497 0.6202 0.7517 0.5
H H21 4 0.3507 0.0651 0.7277 0.5
H H22 4 0.3524 0.1349 0.3965 1.0
H H23 4 0.3665 0.1748 0.8761 0.5
H H24 4 0.3952 0.2251 0.1077 1.0
H H25 4 0.3964 0.5734 0.4856 1.0
H H26 4 0.4017 0.6811 0.9087 1.0
H H27 4 0.4066 0.0738 0.8733 0.5
H H28 4 0.4092 0.7172 0.7443 0.5
H H29 4 0.4204 0.5317 0.0408 1.0
H H30 4 0.4641 0.6346 0.5844 0.5
H H31 4 0.4787 0.1491 0.7083 0.5
H H32 4 0.4901 0.1132 0.7002 0.5
C C33 4 0.0138 0.0159 0.8876 1.0
C C34 4 0.0220 0.5152 0.8393 1.0
C C35 4 0.0422 0.0560 0.6123 1.0
C C36 4 0.0956 0.0617 0.9465 1.0
C C37 4 0.1067 0.1901 0.0257 1.0
C C38 4 0.1191 0.6115 0.1468 1.0
C C39 4 0.1416 0.0123 0.5778 1.0
C C40 4 0.1803 0.5755 0.0950 1.0
C C41 4 0.2113 0.5909 0.4024 1.0
C C42 4 0.2395 0.2164 0.4498 1.0
C C43 4 0.2413 0.0259 0.9844 1.0
C C44 4 0.2477 0.2435 0.0132 1.0
C C45 4 0.2996 0.5496 0.4619 1.0
C C46 4 0.3400 0.0840 0.7880 0.5
C C47 4 0.3603 0.1631 0.4399 1.0
C C48 4 0.3702 0.6725 0.6732 0.5
C C49 4 0.3705 0.1250 0.8455 0.5
C C50 4 0.3721 0.5856 0.0190 1.0
C C51 4 0.3858 0.2447 0.5651 1.0
C C52 4 0.4075 0.1200 0.7275 0.5
C C53 4 0.4242 0.6506 0.6242 0.5
C C54 4 0.4412 0.6560 0.7492 0.5
C C55 4 0.4911 0.6896 0.9447 1.0
C C56 4 0.4976 0.1482 0.4926 1.0
N N57 4 0.0196 0.5700 0.1783 1.0
N N58 4 0.0269 0.1355 0.9653 1.0
N N59 4 0.0701 0.5581 0.3649 1.0
N N60 4 0.2765 0.6242 0.0624 1.0
N N61 4 0.4803 0.1440 0.7993 0.5
N N62 4 0.4921 0.1299 0.8111 0.5
Cl Cl63 4 0.0632 0.7259 0.7764 1.0
Cl Cl64 4 0.3491 0.0916 0.2371 1.0
O O65 4 0.2942 0.6910 0.6172 0.5
O O66 4 0.3094 0.6860 0.6094 0.5
]
|
[0.208,0.192,0.176,0.224,0.261,0.228,0.176,0.282,0.314,0.369,0.255,0.229,0.292,0.24,0.284,0.399,0.327,0.421,0.503,0.408,1.0,0.917,0.909,0.721,0.709,0.597,0.587,0.584,0.55,0.541,0.535,0.527,0.513,0.483,0.469,0.462,0.451,0.431,0.389,0.377]
|
COD
|
2232360
|
C15H22N6O10
|
data_[H176C120N48O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4463]
_cell_length_b [15.0032]
_cell_length_c [35.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H22C15(N3O5)2]
_chemical_formula_sum '[H176 C120 N48 O80]'
_cell_volume [4019.0669]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0122 0.1842 0.3828 1.0
H H1 8 0.0206 0.2375 0.2408 1.0
H H2 8 0.0242 0.1514 0.9111 1.0
H H3 8 0.0258 0.0344 0.0397 1.0
H H4 8 0.0433 0.0709 0.7256 1.0
H H5 8 0.0495 0.6105 0.4457 1.0
H H6 8 0.0569 0.1849 0.1643 1.0
H H7 8 0.0670 0.0138 0.1439 1.0
H H8 8 0.0673 0.0750 0.1152 1.0
H H9 8 0.0688 0.0630 0.2599 1.0
H H10 8 0.0779 0.1947 0.9702 1.0
H H11 8 0.1180 0.7342 0.7924 1.0
H H12 8 0.1347 0.1592 0.6442 1.0
H H13 8 0.1374 0.1131 0.4015 1.0
H H14 8 0.1408 0.1595 0.3065 1.0
H H15 8 0.1459 0.0202 0.5979 1.0
H H16 8 0.1464 0.6598 0.9970 1.0
H H17 8 0.1956 0.1566 0.1975 1.0
H H18 8 0.2152 0.1784 0.3715 1.0
H H19 8 0.2347 0.0784 0.8791 1.0
H H20 8 0.2417 0.0853 0.4868 1.0
H H21 8 0.2439 0.6942 0.7100 1.0
C C22 8 0.0026 0.0038 0.6432 1.0
C C23 8 0.0039 0.2496 0.7146 1.0
C C24 8 0.0404 0.5972 0.9527 1.0
C C25 8 0.0455 0.0623 0.6725 1.0
C C26 8 0.0509 0.0463 0.2846 1.0
C C27 8 0.0662 0.0808 0.3496 1.0
C C28 8 0.0772 0.5728 0.9159 1.0
C C29 8 0.0932 0.1039 0.3123 1.0
C C30 8 0.1116 0.1446 0.3789 1.0
C C31 8 0.1117 0.2003 0.1879 1.0
C C32 8 0.1327 0.0733 0.5293 1.0
C C33 8 0.1345 0.1383 0.9220 1.0
C C34 8 0.1485 0.2062 0.6952 1.0
C C35 8 0.1647 0.1638 0.9568 1.0
C C36 8 0.1701 0.6429 0.9727 1.0
N N37 8 0.0174 0.0354 0.7076 1.0
N N38 8 0.0404 0.0310 0.6066 1.0
N N39 8 0.0727 0.0859 0.8046 1.0
N N40 8 0.1122 0.1437 0.6667 1.0
N N41 8 0.1695 0.2327 0.0822 1.0
N N42 8 0.2403 0.5937 0.9015 1.0
O O43 8 0.0199 0.2084 0.0923 1.0
O O44 8 0.0224 0.5242 0.6993 1.0
O O45 8 0.0663 0.5678 0.4608 1.0
O O46 8 0.0912 0.0213 0.1210 1.0
O O47 8 0.1084 0.1246 0.7729 1.0
O O48 8 0.1349 0.1237 0.8308 1.0
O O49 8 0.1443 0.1001 0.4954 1.0
O O50 8 0.2359 0.2039 0.0545 1.0
O O51 8 0.2488 0.0323 0.5452 1.0
O O52 8 0.2495 0.7115 0.5998 1.0
]
|
[0.274,0.219,0.271,0.297,0.301,0.265,0.262,0.275,0.134,0.131,0.436,0.363,0.611,0.21,0.325,0.445,0.307,0.332,0.312,0.361,1.0,0.578,0.542,0.493,0.449,0.442,0.381,0.34,0.324,0.271,0.207,0.192,0.185,0.183,0.176,0.171,0.162,0.155,0.152,0.152]
|
COD
|
2016631
|
C11H13N5O4S
|
data_[H26C22S2N10O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1566]
_cell_length_b [8.6577]
_cell_length_c [10.5410]
_cell_angle_alpha [97.1800]
_cell_angle_beta [103.3740]
_cell_angle_gamma [109.2550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C11SN5O4]
_chemical_formula_sum '[H26 C22 S2 N10 O8]'
_cell_volume [667.0630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0100 0.1454 0.4922 1.0
H H1 2 0.0155 0.4599 0.2714 1.0
H H2 2 0.1611 0.5182 0.9793 1.0
H H3 2 0.1882 0.1023 0.7803 1.0
H H4 2 0.2776 0.4040 0.9631 1.0
H H5 2 0.2911 0.6886 0.7624 1.0
H H6 2 0.3115 0.9930 0.7721 1.0
H H7 2 0.3176 0.2919 0.5253 1.0
H H8 2 0.3402 0.5464 0.0959 1.0
H H9 2 0.3670 0.0270 0.3700 1.0
H H10 2 0.3966 0.1917 0.7865 1.0
H H11 2 0.4150 0.4630 0.3460 1.0
H H12 2 0.4310 0.3110 0.2730 1.0
C C13 2 0.0221 0.7810 0.9918 1.0
C C14 2 0.0286 0.6738 0.3880 1.0
C C15 2 0.0537 0.4899 0.6895 1.0
C C16 2 0.0687 0.2544 0.5485 1.0
C C17 2 0.2143 0.9217 0.1915 1.0
C C18 2 0.2350 0.5779 0.7089 1.0
C C19 2 0.2354 0.4625 0.0266 1.0
C C20 2 0.2505 0.3416 0.5676 1.0
C C21 2 0.2577 0.0113 0.0085 1.0
C C22 2 0.3104 0.1010 0.8121 1.0
C C23 2 0.3383 0.5052 0.6500 1.0
S S24 2 0.2557 0.7844 0.4071 1.0
N N25 2 0.0650 0.7873 0.1221 1.0
N N26 2 0.1115 0.8860 0.9267 1.0
N N27 2 0.2664 0.9441 0.3290 1.0
N N28 2 0.3155 0.0390 0.1415 1.0
N N29 2 0.4818 0.4070 0.3306 1.0
O O30 2 0.1273 0.3423 0.0883 1.0
O O31 2 0.3282 0.6771 0.3428 1.0
O O32 2 0.3490 0.8722 0.5438 1.0
O O33 2 0.3625 0.1247 0.9570 1.0
]
|
[0.295,0.297,0.315,0.513,0.29,0.208,0.319,0.286,0.268,0.582,0.53,0.616,0.233,0.406,0.262,0.47,0.473,0.254,0.678,0.597,1.0,0.801,0.732,0.61,0.603,0.527,0.493,0.472,0.461,0.436,0.42,0.417,0.412,0.347,0.323,0.321,0.313,0.291,0.288,0.285]
|
COD
|
2018339
|
Cl2H8MgO4
|
data_[Mg4H32Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.2557]
_cell_length_b [8.4285]
_cell_length_c [11.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgH8(ClO2)2]
_chemical_formula_sum '[Mg4 H32 Cl8 O16]'
_cell_volume [675.2209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3765 0.2500 1.0
H H1 8 0.0621 0.0754 0.2063 1.0
H H2 8 0.0625 0.3249 0.7082 1.0
H H3 8 0.2000 0.2982 0.4313 1.0
H H4 8 0.2108 0.4575 0.4319 1.0
Cl Cl5 8 0.2341 0.1229 0.5988 1.0
O O6 8 0.1907 0.3760 0.3872 1.0
O O7 4 0.0000 0.1324 0.2500 1.0
O O8 4 0.0000 0.3792 0.7500 1.0
]
|
[0.676,0.75,0.757,0.455,0.373,0.698,0.587,0.251,0.813,0.754,0.799,0.986,0.761,0.858,0.93,0.272,0.452,0.224,0.678,0.178,1.0,0.805,0.668,0.666,0.6,0.536,0.507,0.501,0.466,0.396,0.339,0.319,0.319,0.284,0.281,0.25,0.224,0.22,0.218,0.218]
|
COD
|
2205759
|
C12H16N2O4
|
data_[H64C48N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9840]
_cell_length_b [10.0799]
_cell_length_c [14.3600]
_cell_angle_alpha [76.0765]
_cell_angle_beta [84.1800]
_cell_angle_gamma [73.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C6NO2]
_chemical_formula_sum '[H64 C48 N8 O16]'
_cell_volume [1345.7550]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0075 0.2438 0.7109 1.0
H H1 2 0.0110 0.3138 0.3548 1.0
H H2 2 0.0461 0.3376 0.6129 1.0
H H3 2 0.0514 0.3224 0.8421 1.0
H H4 2 0.0880 0.8670 0.0170 1.0
H H5 2 0.1141 0.4127 0.4417 1.0
H H6 2 0.1331 0.1301 0.2204 1.0
H H7 2 0.1480 0.9370 0.5010 1.0
H H8 2 0.1509 0.7487 0.7171 1.0
H H9 2 0.1734 0.0221 0.0962 1.0
H H10 2 0.1744 0.6642 0.1826 1.0
H H11 2 0.1974 0.0322 0.7109 1.0
H H12 2 0.2160 0.7740 0.9820 1.0
H H13 2 0.2167 0.3871 0.9101 1.0
H H14 2 0.2292 0.3491 0.3700 1.0
H H15 2 0.2487 0.4672 0.4171 1.0
H H16 2 0.2500 0.8210 0.4685 1.0
H H17 2 0.2547 0.1150 0.7707 1.0
H H18 2 0.2647 0.6018 0.8474 1.0
H H19 2 0.2871 0.6135 0.2617 1.0
H H20 2 0.3141 0.1274 0.3082 1.0
H H21 2 0.3280 0.4650 0.6610 1.0
H H22 2 0.3356 0.0995 0.5695 1.0
H H23 2 0.3533 0.8523 0.6382 1.0
H H24 2 0.3960 0.2900 0.1150 1.0
H H25 2 0.3960 0.9054 0.0608 1.0
H H26 2 0.4200 0.5260 0.5810 1.0
H H27 2 0.4205 0.0918 0.8565 1.0
H H28 2 0.4441 0.7712 0.7277 1.0
H H29 2 0.4690 0.3680 0.0330 1.0
H H30 2 0.4848 0.1675 0.3693 1.0
H H31 2 0.4955 0.0858 0.5754 1.0
C C32 2 0.0009 0.5020 0.2638 1.0
C C33 2 0.0306 0.6809 0.3434 1.0
C C34 2 0.0328 0.6249 0.6994 1.0
C C35 2 0.0704 0.4093 0.8158 1.0
C C36 2 0.0709 0.8326 0.4339 1.0
C C37 2 0.1094 0.5469 0.3087 1.0
C C38 2 0.1312 0.6619 0.7424 1.0
C C39 2 0.1532 0.9488 0.8976 1.0
C C40 2 0.1699 0.4481 0.8569 1.0
C C41 2 0.1821 0.4335 0.3921 1.0
C C42 2 0.1989 0.5753 0.8197 1.0
C C43 2 0.2183 0.5855 0.2331 1.0
C C44 2 0.2238 0.0837 0.2044 1.0
C C45 2 0.2468 0.0203 0.1319 1.0
C C46 2 0.2701 0.0244 0.7535 1.0
C C47 2 0.3335 0.0821 0.2572 1.0
C C48 2 0.3603 0.4843 0.1130 1.0
C C49 2 0.3787 0.9529 0.1106 1.0
C C50 2 0.4061 0.1022 0.6102 1.0
C C51 2 0.4125 0.9867 0.7029 1.0
C C52 2 0.4331 0.8479 0.6720 1.0
C C53 2 0.4383 0.3340 0.5850 1.0
C C54 2 0.4686 0.0165 0.2370 1.0
C C55 2 0.4890 0.9529 0.1614 1.0
N N56 2 0.1493 0.8450 0.9737 1.0
N N57 2 0.1677 0.8642 0.4752 1.0
N N58 2 0.3938 0.4540 0.6129 1.0
N N59 2 0.4160 0.3653 0.0825 1.0
O O60 2 0.0532 0.1091 0.5652 1.0
O O61 2 0.0647 0.0621 0.8816 1.0
O O62 2 0.1265 0.7233 0.3917 1.0
O O63 2 0.2643 0.9156 0.8389 1.0
O O64 2 0.2848 0.4632 0.1940 1.0
O O65 2 0.3723 0.2388 0.6347 1.0
O O66 2 0.3758 0.5998 0.0725 1.0
O O67 2 0.4753 0.6905 0.4786 1.0
]
|
[0.346,0.378,0.178,0.254,0.172,0.209,0.168,0.278,0.205,0.215,0.314,0.272,0.385,0.757,0.156,0.623,0.411,0.263,0.422,0.302,1.0,0.432,0.415,0.399,0.374,0.354,0.288,0.242,0.235,0.232,0.212,0.194,0.164,0.153,0.149,0.148,0.14,0.14,0.127,0.126]
|
COD
|
2203162
|
C18H28I2Mg2N2O18S2
|
data_[Mg8H112C72S8I8N8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.5840]
_cell_length_b [10.0260]
_cell_length_c [13.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH14C9SINO9]
_chemical_formula_sum '[Mg8 H112 C72 S8 I8 N8 O72]'
_cell_volume [2965.1495]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0867 0.2743 0.0851 1.0
H H1 8 0.0133 0.1914 0.5308 1.0
H H2 8 0.0173 0.1676 0.4290 1.0
H H3 8 0.0389 0.0165 0.8505 1.0
H H4 8 0.0514 0.4870 0.5314 1.0
H H5 8 0.0553 0.1682 0.6980 1.0
H H6 8 0.0574 0.4823 0.6358 1.0
H H7 8 0.0694 0.3237 0.2655 1.0
H H8 8 0.0759 0.0590 0.6564 1.0
H H9 8 0.0827 0.1850 0.2750 1.0
H H10 8 0.0884 0.0046 0.4315 1.0
H H11 8 0.1493 0.1380 0.8407 1.0
H H12 8 0.1852 0.4862 0.6503 1.0
H H13 8 0.1935 0.4013 0.3950 1.0
H H14 8 0.2115 0.0429 0.3309 1.0
C C15 8 0.1852 0.0884 0.0993 1.0
C C16 8 0.1854 0.3985 0.8734 1.0
C C17 8 0.1922 0.1493 0.8483 1.0
C C18 8 0.2092 0.4397 0.1454 1.0
C C19 8 0.2158 0.4819 0.3913 1.0
C C20 8 0.2180 0.2133 0.1213 1.0
C C21 8 0.2184 0.2784 0.8664 1.0
C C22 8 0.2209 0.0234 0.5949 1.0
C C23 8 0.2282 0.0419 0.8426 1.0
S S24 8 0.1054 0.3972 0.8563 1.0
I I25 8 0.1772 0.2073 0.5646 1.0
N N26 8 0.1826 0.3221 0.1276 1.0
O O27 8 0.0008 0.2103 0.0315 1.0
O O28 8 0.0439 0.1026 0.6583 1.0
O O29 8 0.0614 0.4733 0.0863 1.0
O O30 8 0.0676 0.0361 0.3761 1.0
O O31 8 0.0778 0.2530 0.2363 1.0
O O32 8 0.0817 0.3525 0.7515 1.0
O O33 8 0.0872 0.4673 0.3749 1.0
O O34 8 0.0901 0.3014 0.9292 1.0
O O35 8 0.1260 0.0878 0.0846 1.0
]
|
[0.358,0.302,0.681,0.944,0.512,0.465,0.715,0.871,0.392,0.482,0.777,0.563,0.764,0.304,0.486,0.459,0.356,0.979,0.561,0.516,1.0,0.846,0.784,0.719,0.55,0.466,0.456,0.434,0.434,0.412,0.41,0.404,0.403,0.379,0.373,0.372,0.358,0.35,0.344,0.337]
|
COD
|
2221262
|
C12H24CuN8Pd
|
data_[Cu1H24Pd1C12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3600]
_cell_length_b [7.5670]
_cell_length_c [9.0610]
_cell_angle_alpha [69.0910]
_cell_angle_beta [72.4900]
_cell_angle_gamma [89.6800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH24Pd(C3N2)4]
_chemical_formula_sum '[Cu1 H24 Pd1 C12 N8]'
_cell_volume [446.6172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0256 0.3510 0.8958 1.0
H H2 2 0.0282 0.2754 0.6384 1.0
H H3 2 0.0309 0.9712 0.7299 1.0
H H4 2 0.1484 0.7202 0.9602 1.0
H H5 2 0.1493 0.2063 0.3699 1.0
H H6 2 0.1728 0.7911 0.3638 1.0
H H7 2 0.2025 0.5781 0.2215 1.0
H H8 2 0.2271 0.2555 0.0882 1.0
H H9 2 0.2732 0.0355 0.3959 1.0
H H10 2 0.3220 0.7766 0.1031 1.0
H H11 2 0.3545 0.0876 0.1120 1.0
H H12 2 0.3726 0.2434 0.2861 1.0
Pd Pd13 1 0.5000 0.5000 0.5000 1.0
C C14 2 0.0960 0.7963 0.2924 1.0
C C15 2 0.1934 0.7121 0.1661 1.0
C C16 2 0.2390 0.1323 0.1660 1.0
C C17 2 0.2605 0.1566 0.3183 1.0
C C18 2 0.3090 0.6129 0.6381 1.0
C C19 2 0.4025 0.2473 0.6839 1.0
N N20 2 0.0720 0.9978 0.2022 1.0
N N21 2 0.0787 0.7359 0.0541 1.0
N N22 2 0.1953 0.6699 0.7211 1.0
N N23 2 0.3378 0.1070 0.7927 1.0
]
|
[0.215,0.377,0.238,0.435,0.342,0.154,0.148,0.299,0.21,0.436,0.311,0.49,0.218,0.426,0.443,0.187,0.532,0.47,0.348,0.516,1.0,0.825,0.759,0.705,0.697,0.659,0.657,0.635,0.634,0.619,0.616,0.591,0.586,0.557,0.546,0.536,0.515,0.492,0.47,0.465]
|
COD
|
2022542
|
C14H14N4O5
|
data_[H56.0C56.0N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3043]
_cell_length_b [11.1405]
_cell_length_c [22.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C14N4O5]
_chemical_formula_sum '[H56.0 C56.0 N16 O20]'
_cell_volume [1335.8876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0070 0.8510 0.5041 1.0
H H1 4 0.0079 0.7645 0.2321 0.867
H H2 4 0.0140 0.7908 0.2433 0.133
H H3 4 0.0588 0.1136 0.6752 0.133
H H4 4 0.0657 0.3774 0.7067 0.133
H H5 4 0.0723 0.7615 0.6853 0.133
H H6 4 0.0744 0.5009 0.1525 0.867
H H7 4 0.0800 0.5475 0.3014 1.0
H H8 4 0.0856 0.4030 0.7058 0.867
H H9 4 0.0898 0.1447 0.6675 0.867
H H10 4 0.0928 0.7428 0.6869 0.867
H H11 4 0.0993 0.0840 0.7898 0.133
H H12 4 0.1031 0.0650 0.3464 0.133
H H13 4 0.1076 0.8163 0.1051 0.31
H H14 4 0.1098 0.0546 0.9577 0.69
H H15 4 0.1202 0.9522 0.8731 0.133
H H16 4 0.1683 0.4351 0.5569 0.31
H H17 4 0.1703 0.9846 0.8639 0.867
H H18 4 0.1722 0.2595 0.4575 0.69
H H19 4 0.1818 0.3725 0.2511 0.867
H H20 4 0.1998 0.2786 0.4807 0.31
H H21 4 0.1999 0.3856 0.2362 0.133
H H22 4 0.2248 0.0578 0.8042 0.867
H H23 4 0.2255 0.3881 0.5457 0.69
H H24 4 0.2294 0.7502 0.8465 0.867
H H25 4 0.2378 0.2825 0.3397 0.133
C C26 4 0.0592 0.2718 0.1105 1.0
C C27 4 0.0657 0.9740 0.5655 1.0
C C28 4 0.0680 0.4270 0.5223 0.31
C C29 4 0.0700 0.3263 0.4678 0.69
C C30 4 0.0830 0.3430 0.4792 0.31
C C31 4 0.0860 0.9913 0.9853 0.69
C C32 4 0.0902 0.5990 0.3348 1.0
C C33 4 0.0910 0.8600 0.0690 0.31
C C34 4 0.0990 0.8870 0.7891 0.867
C C35 4 0.1010 0.3981 0.5160 0.69
C C36 4 0.1220 0.8670 0.7940 0.133
C C37 4 0.1510 0.7561 0.8064 0.867
C C38 4 0.1680 0.3020 0.2490 0.133
C C39 4 0.1690 0.2849 0.2580 0.867
C C40 4 0.1710 0.7330 0.8020 0.133
C C41 4 0.2200 0.9560 0.8360 0.133
C C42 4 0.2240 0.9681 0.0359 0.69
C C43 4 0.2250 0.9550 0.0480 0.31
C C44 4 0.2323 0.3383 0.9252 1.0
C C45 4 0.2327 0.4187 0.8773 1.0
C C46 4 0.2350 0.7880 0.7030 0.133
C C47 4 0.2399 0.7853 0.7049 0.867
C C48 4 0.2420 0.9785 0.8236 0.867
N N49 4 0.0415 0.3739 0.9609 1.0
N N50 4 0.0418 0.5043 0.8847 1.0
N N51 4 0.0699 0.1911 0.1586 1.0
N N52 4 0.1129 0.7536 0.4332 1.0
O O53 4 0.0023 0.0524 0.3272 0.867
O O54 4 0.0600 0.1680 0.7010 0.133
O O55 4 0.0800 0.1914 0.6966 0.867
O O56 4 0.1270 0.9970 0.9959 0.31
O O57 4 0.1310 0.8668 0.0628 0.69
O O58 4 0.1587 0.8978 0.7276 0.867
O O59 4 0.2073 0.3584 0.1098 1.0
O O60 4 0.2080 0.8980 0.7350 0.133
O O61 4 0.2160 0.0770 0.8147 0.133
]
|
[0.235,0.312,0.312,0.244,0.244,0.376,0.289,0.289,0.27,0.27,0.195,0.272,0.272,0.338,0.338,0.339,0.36,0.339,0.527,0.37,1.0,0.778,0.778,0.74,0.725,0.697,0.679,0.662,0.648,0.644,0.633,0.589,0.58,0.506,0.493,0.47,0.468,0.462,0.437,0.406]
|
COD
|
1565985
|
C22H26CuN8O4
|
data_[Cu1H26C22N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3657]
_cell_length_b [8.1428]
_cell_length_c [12.1896]
_cell_angle_alpha [72.5950]
_cell_angle_beta [89.3760]
_cell_angle_gamma [87.8050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH26C22(N2O)4]
_chemical_formula_sum '[Cu1 H26 C22 N8 O4]'
_cell_volume [602.4714]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.5000 1.0
H H1 2 0.0053 0.7163 0.3058 1.0
H H2 2 0.0250 0.4896 0.1149 1.0
H H3 2 0.0694 0.0263 0.8945 1.0
H H4 2 0.1296 0.6797 0.4215 1.0
H H5 2 0.1618 0.2955 0.0179 1.0
H H6 2 0.1648 0.8496 0.3215 1.0
H H7 2 0.1660 0.0692 0.6579 1.0
H H8 2 0.2017 0.3538 0.4724 1.0
H H9 2 0.3260 0.3173 0.5881 1.0
H H10 2 0.3297 0.6037 0.1837 1.0
H H11 2 0.3750 0.2054 0.5056 1.0
H H12 2 0.3887 0.1531 0.1655 1.0
H H13 2 0.4811 0.6118 0.6838 1.0
C C14 2 0.0630 0.7677 0.3597 1.0
C C15 2 0.0851 0.7329 0.6895 1.0
C C16 2 0.1159 0.4889 0.8715 1.0
C C17 2 0.1967 0.9638 0.9056 1.0
C C18 2 0.2086 0.5865 0.7715 1.0
C C19 2 0.2272 0.3605 0.9513 1.0
C C20 2 0.2662 0.2657 0.5349 1.0
C C21 2 0.4169 0.5494 0.7516 1.0
C C22 2 0.4370 0.3288 0.9318 1.0
C C23 2 0.4692 0.5793 0.1690 1.0
C C24 2 0.4888 0.8692 0.8707 1.0
N N25 2 0.1071 0.1440 0.5941 1.0
N N26 2 0.2529 0.8588 0.0066 1.0
N N27 2 0.3345 0.9752 0.8194 1.0
N N28 2 0.4455 0.7973 0.9826 1.0
O O29 2 0.0899 0.2218 0.2816 1.0
O O30 2 0.1722 0.8040 0.5931 1.0
]
|
[0.299,0.176,0.448,0.458,0.284,0.129,0.59,0.206,0.501,0.479,0.517,0.334,0.616,0.393,0.24,0.378,0.459,0.551,0.52,0.42,1.0,0.756,0.264,0.263,0.219,0.17,0.169,0.163,0.156,0.153,0.145,0.133,0.131,0.125,0.117,0.116,0.116,0.11,0.104,0.103]
|
COD
|
2220187
|
C32H39N3O6S2
|
data_[H312C256S16N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [32.0420]
_cell_length_b [9.9782]
_cell_length_c [25.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H39C32S2(NO2)3]
_chemical_formula_sum '[H312 C256 S16 N24 O48]'
_cell_volume [6332.2053]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0030 0.1263 0.4815 1.0
H H1 8 0.0188 0.2922 0.8354 1.0
H H2 8 0.0215 0.3484 0.6545 1.0
H H3 8 0.0259 0.1306 0.9255 1.0
H H4 8 0.0273 0.2393 0.3114 1.0
H H5 8 0.0385 0.3580 0.3595 1.0
H H6 8 0.0404 0.3153 0.7273 1.0
H H7 8 0.0413 0.1799 0.4674 1.0
H H8 8 0.0432 0.3281 0.0171 1.0
H H9 8 0.0494 0.0359 0.4972 1.0
H H10 8 0.0627 0.3598 0.3210 1.0
H H11 8 0.0691 0.4888 0.4724 1.0
H H12 8 0.0703 0.0502 0.3626 1.0
H H13 8 0.0740 0.5208 0.0740 1.0
H H14 8 0.0910 0.1211 0.7702 1.0
H H15 8 0.0972 0.7070 0.5321 1.0
H H16 8 0.0998 0.3656 0.5203 1.0
H H17 8 0.1062 0.1645 0.9014 1.0
H H18 8 0.1217 0.1915 0.2987 1.0
H H19 8 0.1280 0.4190 0.7123 1.0
H H20 8 0.1295 0.0268 0.0946 1.0
H H21 8 0.1333 0.4764 0.1140 1.0
H H22 8 0.1439 0.1763 0.9803 1.0
H H23 8 0.1462 0.0483 0.3253 1.0
H H24 8 0.1497 0.4712 0.8162 1.0
H H25 8 0.1547 0.8552 0.6936 1.0
H H26 8 0.1593 0.8679 0.7844 1.0
H H27 8 0.1647 0.1301 0.0914 1.0
H H28 8 0.1676 0.1700 0.9413 1.0
H H29 8 0.1729 0.5466 0.5626 1.0
H H30 8 0.1754 0.2576 0.1717 1.0
H H31 8 0.2080 0.3429 0.9093 1.0
H H32 8 0.2148 0.9758 0.0361 1.0
H H33 8 0.2152 0.9430 0.1447 1.0
H H34 8 0.2334 0.3194 0.5974 1.0
H H35 8 0.2356 0.6956 0.9008 1.0
H H36 8 0.2389 0.0570 0.1991 1.0
H H37 8 0.2417 0.1747 0.4403 1.0
H H38 8 0.2474 0.8435 0.4013 1.0
C C39 8 0.0018 0.0841 0.6122 1.0
C C40 8 0.0123 0.0453 0.1035 1.0
C C41 8 0.0171 0.2887 0.6807 1.0
C C42 8 0.0236 0.1020 0.4671 1.0
C C43 8 0.0304 0.1470 0.6740 1.0
C C44 8 0.0532 0.3038 0.3430 1.0
C C45 8 0.0551 0.1122 0.1606 1.0
C C46 8 0.0714 0.0790 0.7284 1.0
C C47 8 0.0813 0.3304 0.0515 1.0
C C48 8 0.0857 0.0506 0.2247 1.0
C C49 8 0.0985 0.5273 0.5705 1.0
C C50 8 0.1001 0.4624 0.5170 1.0
C C51 8 0.1007 0.0918 0.3991 1.0
C C52 8 0.1022 0.2310 0.4020 1.0
C C53 8 0.1324 0.1111 0.2891 1.0
C C54 8 0.1398 0.1383 0.9422 1.0
C C55 8 0.1424 0.0131 0.4479 1.0
C C56 8 0.1480 0.2922 0.4579 1.0
C C57 8 0.1497 0.1858 0.1550 1.0
C C58 8 0.1519 0.6334 0.2500 1.0
C C59 8 0.1602 0.0848 0.1217 1.0
C C60 8 0.1650 0.6032 0.3121 1.0
C C61 8 0.1692 0.8017 0.1872 1.0
C C62 8 0.1752 0.7432 0.2457 1.0
C C63 8 0.1865 0.0764 0.5024 1.0
C C64 8 0.1908 0.2140 0.5094 1.0
C C65 8 0.2001 0.3201 0.8680 1.0
C C66 8 0.2084 0.0008 0.6702 1.0
C C67 8 0.2110 0.1789 0.8019 1.0
C C68 8 0.2237 0.2090 0.8636 1.0
C C69 8 0.2289 0.9318 0.2809 1.0
C C70 8 0.2413 0.7315 0.0721 1.0
S S71 8 0.0692 0.2751 0.1473 1.0
S S72 8 0.1533 0.4701 0.4677 1.0
N N73 8 0.0961 0.2434 0.1104 1.0
N N74 8 0.1481 0.5046 0.5266 1.0
N N75 8 0.2021 0.0851 0.7120 1.0
O O76 8 0.0216 0.3471 0.0997 1.0
O O77 8 0.1058 0.6647 0.7104 1.0
O O78 8 0.1105 0.4691 0.9079 1.0
O O79 8 0.1422 0.7670 0.1293 1.0
O O80 8 0.2054 0.4884 0.9936 1.0
O O81 8 0.2397 0.4802 0.6854 1.0
]
|
[0.324,0.582,0.218,0.748,0.928,0.848,0.231,0.898,0.431,0.515,0.698,0.419,0.519,0.813,0.59,0.322,0.156,0.3,0.247,0.796,1.0,0.739,0.601,0.492,0.48,0.414,0.375,0.364,0.356,0.341,0.326,0.317,0.272,0.264,0.259,0.244,0.218,0.204,0.192,0.183]
|
COD
|
2218473
|
C15H10Cl2O
|
data_[H80C120Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2777]
_cell_length_b [11.2686]
_cell_length_c [30.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C15Cl2O]
_chemical_formula_sum '[H80 C120 Cl16 O8]'
_cell_volume [2479.6800]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0032 0.1074 0.9999 1.0
H H1 8 0.0583 0.1622 0.3274 1.0
H H2 8 0.0767 0.6934 0.0023 1.0
H H3 8 0.0948 0.2116 0.2536 1.0
H H4 8 0.1007 0.0445 0.6337 1.0
H H5 8 0.1250 0.0268 0.0644 1.0
H H6 8 0.1364 0.2428 0.6863 1.0
H H7 8 0.1471 0.5028 0.3616 1.0
H H8 8 0.1682 0.1443 0.1257 1.0
H H9 8 0.1812 0.5516 0.2878 1.0
C C10 8 0.0013 0.6559 0.9395 1.0
C C11 8 0.0200 0.1550 0.0247 1.0
C C12 8 0.0275 0.7260 0.9767 1.0
C C13 8 0.0724 0.2012 0.5999 1.0
C C14 8 0.0833 0.2401 0.3193 1.0
C C15 8 0.0934 0.1067 0.0634 1.0
C C16 8 0.0994 0.1720 0.8512 1.0
C C17 8 0.1026 0.1261 0.6384 1.0
C C18 8 0.1047 0.2299 0.7751 1.0
C C19 8 0.1190 0.1775 0.1001 1.0
C C20 8 0.1327 0.1621 0.6799 1.0
C C21 8 0.1363 0.0553 0.8399 1.0
C C22 8 0.1412 0.1127 0.7626 1.0
C C23 8 0.1567 0.0266 0.7956 1.0
C C24 8 0.1601 0.0742 0.7155 1.0
Cl Cl25 8 0.0679 0.2097 0.9063 1.0
Cl Cl26 8 0.0732 0.5089 0.9420 1.0
O O27 8 0.1933 0.5301 0.2070 1.0
]
|
[0.286,0.272,0.279,0.178,0.261,0.288,0.499,0.302,0.557,0.435,0.324,0.373,0.316,0.922,0.195,0.353,0.548,0.555,0.33,0.467,1.0,0.537,0.455,0.325,0.243,0.236,0.232,0.222,0.22,0.213,0.213,0.195,0.187,0.187,0.149,0.145,0.143,0.141,0.14,0.134]
|
COD
|
2211663
|
C36H28Cl4CuN6O4
|
data_[Cu4H112C144N24Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.4341]
_cell_length_b [6.7434]
_cell_length_c [22.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH28C36N6(ClO)4]
_chemical_formula_sum '[Cu4 H112 C144 N24 Cl16 O16]'
_cell_volume [3570.7941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.1308 0.2500 1.0
H H1 8 0.0259 0.2762 0.8008 1.0
H H2 8 0.0344 0.4196 0.8549 1.0
H H3 8 0.0432 0.2903 0.5414 1.0
H H4 8 0.0628 0.3364 0.9814 1.0
H H5 8 0.0857 0.1131 0.1138 1.0
H H6 8 0.0876 0.3274 0.8247 1.0
H H7 8 0.1035 0.4295 0.6124 1.0
H H8 8 0.1080 0.4038 0.9356 1.0
H H9 8 0.1265 0.2693 0.9893 1.0
H H10 8 0.1776 0.0069 0.4735 1.0
H H11 8 0.1813 0.2000 0.1240 1.0
H H12 8 0.1979 0.3434 0.6190 1.0
H H13 8 0.2356 0.1320 0.5493 1.0
H H14 8 0.2467 0.1527 0.7196 1.0
C C15 8 0.0121 0.0260 0.3752 1.0
C C16 8 0.0251 0.1510 0.4251 1.0
C C17 8 0.0470 0.1319 0.8767 1.0
C C18 8 0.0489 0.3040 0.8356 1.0
C C19 8 0.0786 0.1245 0.1540 1.0
C C20 8 0.0819 0.2600 0.5424 1.0
C C21 8 0.0964 0.2978 0.9610 1.0
C C22 8 0.1045 0.1333 0.5007 1.0
C C23 8 0.1181 0.3403 0.5853 1.0
C C24 8 0.1199 0.2175 0.2532 1.0
C C25 8 0.1251 0.1891 0.1914 1.0
C C26 8 0.1624 0.0881 0.5023 1.0
C C27 8 0.1702 0.2768 0.2849 1.0
C C28 8 0.1746 0.2918 0.5888 1.0
C C29 8 0.1782 0.2199 0.1645 1.0
C C30 8 0.1971 0.1652 0.5471 1.0
C C31 8 0.2213 0.3076 0.2582 1.0
C C32 8 0.2246 0.2788 0.1975 1.0
N N33 8 0.0276 0.0803 0.1704 1.0
N N34 8 0.0674 0.0499 0.4567 1.0
N N35 8 0.0841 0.1200 0.9253 1.0
Cl Cl36 8 0.1653 0.3061 0.3607 1.0
Cl Cl37 8 0.2105 0.1840 0.8364 1.0
O O38 8 0.0054 0.3147 0.4378 1.0
O O39 8 0.0731 0.1923 0.2814 1.0
]
|
[0.168,0.235,0.394,0.415,0.193,0.158,0.501,0.443,0.309,0.691,0.637,0.8,0.595,0.66,0.657,0.847,0.355,0.428,0.483,0.405,1.0,0.575,0.501,0.496,0.404,0.374,0.355,0.262,0.249,0.236,0.231,0.224,0.212,0.212,0.208,0.207,0.207,0.207,0.196,0.194]
|
COD
|
1544650
|
C43H35O4PSn
|
data_[Sn4P4H140C172O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.3620]
_cell_length_b [17.7187]
_cell_length_c [22.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SnPH35C43O4]
_chemical_formula_sum '[Sn4 P4 H140 C172 O16]'
_cell_volume [3679.2068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0753 0.7391 0.7098 1.0
P P1 4 0.1024 0.3351 0.6504 1.0
H H2 4 0.0056 0.9975 0.0170 1.0
H H3 4 0.0077 0.4627 0.0169 1.0
H H4 4 0.0130 0.6132 0.9604 1.0
H H5 4 0.0135 0.0018 0.3532 1.0
H H6 4 0.0149 0.1571 0.2272 1.0
H H7 4 0.0159 0.4098 0.7864 1.0
H H8 4 0.0179 0.3605 0.2033 1.0
H H9 4 0.0190 0.7090 0.4928 1.0
H H10 4 0.0444 0.7059 0.8884 1.0
H H11 4 0.0578 0.0246 0.6749 1.0
H H12 4 0.0691 0.7892 0.3744 1.0
H H13 4 0.0850 0.4239 0.3872 1.0
H H14 4 0.0893 0.2947 0.3903 1.0
H H15 4 0.0969 0.4597 0.9192 1.0
H H16 4 0.1028 0.9438 0.8183 1.0
H H17 4 0.1036 0.3963 0.5287 1.0
H H18 4 0.1118 0.0753 0.0959 1.0
H H19 4 0.1193 0.0557 0.2710 1.0
H H20 4 0.1300 0.3980 0.0918 1.0
H H21 4 0.1318 0.8974 0.2202 1.0
H H22 4 0.1326 0.1406 0.7193 1.0
H H23 4 0.1399 0.7961 0.9950 1.0
H H24 4 0.1593 0.0728 0.9640 1.0
H H25 4 0.1631 0.5772 0.7429 1.0
H H26 4 0.1687 0.7045 0.0673 1.0
H H27 4 0.1865 0.1909 0.1329 1.0
H H28 4 0.1896 0.1130 0.4816 1.0
H H29 4 0.1934 0.2465 0.8765 1.0
H H30 4 0.2011 0.6998 0.2408 1.0
H H31 4 0.2013 0.4875 0.3127 1.0
H H32 4 0.2073 0.5433 0.1143 1.0
H H33 4 0.2085 0.0465 0.8643 1.0
H H34 4 0.2094 0.6092 0.3953 1.0
H H35 4 0.2264 0.2281 0.3207 1.0
H H36 4 0.2397 0.9683 0.1176 1.0
C C37 4 0.0123 0.4095 0.6102 1.0
C C38 4 0.0246 0.9869 0.9767 1.0
C C39 4 0.0301 0.6332 0.2407 1.0
C C40 4 0.0311 0.5416 0.1667 1.0
C C41 4 0.0328 0.0741 0.2855 1.0
C C42 4 0.0377 0.2061 0.5880 1.0
C C43 4 0.0404 0.4262 0.5505 1.0
C C44 4 0.0562 0.1502 0.5450 1.0
C C45 4 0.0657 0.9121 0.6898 1.0
C C46 4 0.0776 0.8461 0.2971 1.0
C C47 4 0.0820 0.9547 0.8584 1.0
C C48 4 0.0897 0.4354 0.0079 1.0
C C49 4 0.1102 0.9812 0.6668 1.0
C C50 4 0.1165 0.0316 0.9453 1.0
C C51 4 0.1296 0.8037 0.3432 1.0
C C52 4 0.1366 0.6858 0.5863 1.0
C C53 4 0.1367 0.3972 0.3584 1.0
C C54 4 0.1376 0.2614 0.5965 1.0
C C55 4 0.1377 0.1984 0.7971 1.0
C C56 4 0.1406 0.3204 0.3608 1.0
C C57 4 0.1408 0.8469 0.6778 1.0
C C58 4 0.1431 0.4325 0.9493 1.0
C C59 4 0.1459 0.0160 0.8859 1.0
C C60 4 0.1593 0.6590 0.2212 1.0
C C61 4 0.1626 0.3962 0.0522 1.0
C C62 4 0.1629 0.5671 0.1466 1.0
C C63 4 0.1666 0.8675 0.2513 1.0
C C64 4 0.1697 0.6478 0.4793 1.0
C C65 4 0.1766 0.1501 0.5107 1.0
C C66 4 0.1918 0.1550 0.7510 1.0
C C67 4 0.1935 0.0783 0.1196 1.0
C C68 4 0.2031 0.6814 0.7746 1.0
C C69 4 0.2072 0.4352 0.3146 1.0
C C70 4 0.2119 0.6037 0.7727 1.0
C C71 4 0.2178 0.6452 0.5387 1.0
C C72 4 0.2218 0.7957 0.0187 1.0
C C73 4 0.2223 0.2805 0.3188 1.0
C C74 4 0.2282 0.2184 0.8443 1.0
C C75 4 0.2282 0.6271 0.1742 1.0
C C76 4 0.2300 0.9853 0.6325 1.0
C C77 4 0.2383 0.1476 0.1420 1.0
C C78 4 0.2395 0.7406 0.0616 1.0
C C79 4 0.2416 0.6079 0.4350 1.0
O O80 4 0.0151 0.3075 0.7020 1.0
O O81 4 0.0348 0.7269 0.5733 1.0
O O82 4 0.0516 0.6873 0.4632 1.0
O O83 4 0.1802 0.6764 0.6412 1.0
]
|
[0.203,0.203,0.111,0.114,0.214,0.243,0.243,0.159,0.25,0.159,0.251,0.251,0.142,0.537,0.514,0.235,0.227,0.514,0.429,0.235,1.0,0.956,0.918,0.668,0.574,0.483,0.472,0.458,0.453,0.452,0.441,0.434,0.405,0.373,0.372,0.371,0.363,0.359,0.355,0.354]
|
COD
|
2206404
|
C14H36Co2N4O26P2V2
|
data_[V2Co2P2H36C14N4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2200]
_cell_length_b [10.1400]
_cell_length_c [12.0800]
_cell_angle_alpha [93.7900]
_cell_angle_beta [103.2100]
_cell_angle_gamma [104.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCoPH18C7N2O13]
_chemical_formula_sum '[V2 Co2 P2 H36 C14 N4 O26]'
_cell_volume [827.6149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.4882 0.0389 0.2108 1.0
Co Co1 1 0.5000 0.5000 0.0000 1.0
Co Co2 1 0.5000 0.5000 0.5000 1.0
P P3 2 0.4195 0.1634 0.9622 1.0
H H4 2 0.0006 0.0331 0.3540 1.0
H H5 2 0.0585 0.2002 0.2579 1.0
H H6 2 0.0596 0.1019 0.7317 1.0
H H7 2 0.0621 0.3836 0.8532 1.0
H H8 2 0.0786 0.0628 0.9023 1.0
H H9 2 0.0970 0.7729 0.8462 1.0
H H10 2 0.1340 0.8120 0.4250 1.0
H H11 2 0.1839 0.9585 0.9623 1.0
H H12 2 0.1870 0.4825 0.3590 1.0
H H13 2 0.2080 0.4943 0.6020 1.0
H H14 2 0.2340 0.3656 0.5900 1.0
H H15 2 0.2559 0.6271 0.1416 1.0
H H16 2 0.2760 0.6200 0.3800 1.0
H H17 2 0.3050 0.8490 0.3890 1.0
H H18 2 0.3550 0.2393 0.4626 1.0
H H19 2 0.4480 0.5220 0.7698 1.0
H H20 2 0.4900 0.2670 0.3990 1.0
H H21 2 0.4980 0.3544 0.1610 1.0
C C22 2 0.0397 0.4324 0.9145 1.0
C C23 2 0.0813 0.8111 0.7742 1.0
C C24 2 0.1096 0.0312 0.7005 1.0
C C25 2 0.1526 0.5741 0.0824 1.0
C C26 2 0.1623 0.7347 0.6916 1.0
C C27 2 0.1916 0.0255 0.9087 1.0
C C28 2 0.2581 0.0963 0.6378 1.0
N N29 2 0.1869 0.9580 0.7948 1.0
N N30 2 0.1939 0.5064 0.9967 1.0
O O31 2 0.0648 0.6204 0.6411 1.0
O O32 2 0.2021 0.1636 0.5605 1.0
O O33 2 0.2127 0.7860 0.3955 1.0
O O34 2 0.2834 0.0333 0.2413 1.0
O O35 2 0.2892 0.4498 0.6005 1.0
O O36 2 0.2951 0.5422 0.3677 1.0
O O37 2 0.3341 0.7931 0.6811 1.0
O O38 2 0.3882 0.2989 0.9299 1.0
O O39 2 0.4097 0.2980 0.4262 1.0
O O40 2 0.4294 0.0772 0.6649 1.0
O O41 2 0.4322 0.8821 0.0932 1.0
O O42 2 0.4763 0.5611 0.8363 1.0
O O43 2 0.4834 0.1678 0.0929 1.0
]
|
[0.444,0.369,0.421,0.185,0.208,0.564,0.202,0.576,0.541,0.365,0.443,0.489,0.21,0.261,0.57,0.347,0.397,0.325,0.343,0.655,1.0,0.943,0.943,0.667,0.604,0.582,0.579,0.53,0.482,0.48,0.474,0.468,0.457,0.454,0.453,0.447,0.436,0.431,0.415,0.408]
|
COD
|
2228312
|
C17H11N
|
data_[H44C68N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3387]
_cell_length_b [11.3461]
_cell_length_c [15.5804]
_cell_angle_alpha [71.2370]
_cell_angle_beta [89.9810]
_cell_angle_gamma [87.6470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C17N]
_chemical_formula_sum '[H44 C68 N4]'
_cell_volume [1227.2196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0023 0.8492 0.1213 1.0
H H1 2 0.0043 0.1398 0.2724 1.0
H H2 2 0.0066 0.3440 0.0511 1.0
H H3 2 0.0713 0.9625 0.2152 1.0
H H4 2 0.0974 0.9104 0.4916 1.0
H H5 2 0.1125 0.3986 0.3387 1.0
H H6 2 0.1317 0.6760 0.5674 1.0
H H7 2 0.1340 0.6389 0.3194 1.0
H H8 2 0.1771 0.6884 0.7292 1.0
H H9 2 0.1943 0.2654 0.6536 1.0
H H10 2 0.2418 0.0848 0.9833 1.0
H H11 2 0.2432 0.0889 0.4866 1.0
H H12 2 0.2608 0.2713 0.1460 1.0
H H13 2 0.3310 0.3987 0.8310 1.0
H H14 2 0.3747 0.7109 0.2200 1.0
H H15 2 0.4152 0.9066 0.9929 1.0
H H16 2 0.4161 0.6729 0.0732 1.0
H H17 2 0.4287 0.6246 0.8289 1.0
H H18 2 0.4334 0.9446 0.7144 1.0
H H19 2 0.4395 0.3421 0.5601 1.0
H H20 2 0.4716 0.1169 0.7771 1.0
H H21 2 0.4788 0.1619 0.3832 1.0
C C22 2 0.0064 0.2850 0.5530 1.0
C C23 2 0.0120 0.5773 0.1264 1.0
C C24 2 0.0154 0.6733 0.5414 1.0
C C25 2 0.0286 0.0106 0.8262 1.0
C C26 2 0.0685 0.0775 0.8820 1.0
C C27 2 0.0961 0.8344 0.7688 1.0
C C28 2 0.1237 0.3402 0.0259 1.0
C C29 2 0.1290 0.3715 0.4026 1.0
C C30 2 0.1335 0.9017 0.8289 1.0
C C31 2 0.1449 0.3780 0.9321 1.0
C C32 2 0.1476 0.7642 0.3860 1.0
C C33 2 0.1777 0.2922 0.5897 1.0
C C34 2 0.1916 0.9390 0.4491 1.0
C C35 2 0.1978 0.7086 0.3226 1.0
C C36 2 0.2033 0.7329 0.7696 1.0
C C37 2 0.2147 0.0379 0.9446 1.0
C C38 2 0.2405 0.8716 0.3892 1.0
C C39 2 0.2750 0.2970 0.0821 1.0
C C40 2 0.2784 0.0448 0.4464 1.0
C C41 2 0.2816 0.8610 0.8922 1.0
C C42 2 0.2997 0.3768 0.4404 1.0
C C43 2 0.3168 0.3729 0.8949 1.0
C C44 2 0.3178 0.9325 0.9499 1.0
C C45 2 0.3237 0.3376 0.5343 1.0
C C46 2 0.3411 0.7524 0.2622 1.0
C C47 2 0.3530 0.6938 0.8303 1.0
C C48 2 0.3828 0.9167 0.3266 1.0
C C49 2 0.3917 0.7540 0.8918 1.0
C C50 2 0.4193 0.0885 0.3846 1.0
C C51 2 0.4318 0.8540 0.2639 1.0
C C52 2 0.4477 0.2909 0.0462 1.0
C C53 2 0.4515 0.4219 0.3821 1.0
C C54 2 0.4665 0.3301 0.9520 1.0
C C55 2 0.4704 0.0256 0.3267 1.0
N N56 2 0.1377 0.5420 0.1729 1.0
N N57 2 0.4267 0.5431 0.6639 1.0
]
|
[0.265,0.225,0.232,0.191,0.249,0.276,0.258,0.188,0.304,0.323,0.232,0.333,0.529,0.347,0.338,0.223,0.278,0.243,0.295,0.351,1.0,0.534,0.463,0.412,0.333,0.301,0.257,0.247,0.236,0.234,0.228,0.223,0.221,0.216,0.208,0.207,0.198,0.193,0.19,0.187]
|
COD
|
2201646
|
C16H24I4N2Pb
|
data_[H48Pb2C32I8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6428]
_cell_length_b [9.3913]
_cell_length_c [8.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24PbC16(I2N)2]
_chemical_formula_sum '[H48 Pb2 C32 I8 N4]'
_cell_volume [1190.5241]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1283 0.0937 0.5898 1.0
H H1 4 0.1613 0.6246 0.9648 1.0
H H2 4 0.1981 0.0593 0.7237 1.0
H H3 4 0.2005 0.1962 0.6473 1.0
H H4 4 0.2335 0.0871 0.4266 1.0
H H5 4 0.2401 0.6619 0.1040 1.0
H H6 4 0.2621 0.6552 0.9360 1.0
H H7 4 0.3649 0.5522 0.2870 1.0
H H8 4 0.3703 0.2001 0.4193 1.0
H H9 4 0.4015 0.6384 0.7747 1.0
H H10 4 0.4764 0.7411 0.9958 1.0
H H11 4 0.4786 0.0071 0.1307 1.0
Pb Pb12 2 0.0000 0.0000 0.0000 1.0
C C13 4 0.2261 0.6141 0.0062 1.0
C C14 4 0.2491 0.0405 0.5275 1.0
C C15 4 0.3509 0.0716 0.5922 1.0
C C16 4 0.3970 0.0072 0.7301 1.0
C C17 4 0.3999 0.1578 0.5103 1.0
C C18 4 0.4644 0.6207 0.8073 1.0
C C19 4 0.4900 0.0338 0.7787 1.0
C C20 4 0.4911 0.1820 0.5606 1.0
I I21 4 0.0007 0.1966 0.3059 1.0
I I22 4 0.2204 0.0259 0.0481 1.0
N N23 4 0.1876 0.1040 0.6330 1.0
]
|
[0.274,0.344,0.31,0.337,0.446,0.311,0.437,0.355,0.068,0.639,0.459,0.495,0.452,0.36,0.456,0.473,0.39,0.562,0.36,0.648,1.0,0.891,0.701,0.518,0.503,0.493,0.475,0.397,0.381,0.377,0.369,0.322,0.304,0.294,0.289,0.289,0.281,0.28,0.278,0.269]
|
COD
|
2211288
|
C48H40Cl2CoN4
|
data_[Co4H160C192N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9200]
_cell_length_b [22.6200]
_cell_length_c [18.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH40C48(N2Cl)2]
_chemical_formula_sum '[Co4 H160 C192 N16 Cl8]'
_cell_volume [3885.5765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0337 0.1860 0.3265 1.0
H H1 4 0.0053 0.1113 0.5264 1.0
H H2 4 0.0160 0.7037 0.7165 1.0
H H3 4 0.0355 0.7170 0.4446 1.0
H H4 4 0.0626 0.5302 0.5521 1.0
H H5 4 0.0770 0.0615 0.1105 1.0
H H6 4 0.0822 0.2171 0.1884 1.0
H H7 4 0.0915 0.6169 0.6231 1.0
H H8 4 0.1202 0.0662 0.2412 1.0
H H9 4 0.1464 0.5205 0.8121 1.0
H H10 4 0.1503 0.1360 0.7908 1.0
H H11 4 0.1544 0.6697 0.0881 1.0
H H12 4 0.1726 0.6190 0.9232 1.0
H H13 4 0.1769 0.6059 0.2270 1.0
H H14 4 0.1930 0.1434 0.0003 1.0
H H15 4 0.1952 0.5077 0.0490 1.0
H H16 4 0.2008 0.5225 0.1721 1.0
H H17 4 0.2049 0.2385 0.0500 1.0
H H18 4 0.2118 0.5238 0.3525 1.0
H H19 4 0.2452 0.0661 0.9177 1.0
H H20 4 0.2544 0.1197 0.6069 1.0
H H21 4 0.2557 0.7283 0.8604 1.0
H H22 4 0.2618 0.6668 0.5039 1.0
H H23 4 0.3270 0.1308 0.7395 1.0
H H24 4 0.3581 0.6581 0.7193 1.0
H H25 4 0.3590 0.6161 0.4285 1.0
H H26 4 0.3597 0.1653 0.4803 1.0
H H27 4 0.3686 0.7053 0.0837 1.0
H H28 4 0.3695 0.0729 0.0666 1.0
H H29 4 0.3733 0.5915 0.6067 1.0
H H30 4 0.3874 0.5623 0.8397 1.0
H H31 4 0.3893 0.5415 0.0197 1.0
H H32 4 0.3963 0.2376 0.6685 1.0
H H33 4 0.4007 0.0761 0.5472 1.0
H H34 4 0.4073 0.5023 0.6728 1.0
H H35 4 0.4079 0.1071 0.2638 1.0
H H36 4 0.4098 0.0882 0.3854 1.0
H H37 4 0.4235 0.6930 0.2667 1.0
H H38 4 0.4509 0.1246 0.9371 1.0
H H39 4 0.4693 0.7422 0.9715 1.0
H H40 4 0.4761 0.7084 0.6536 1.0
C C41 4 0.0092 0.6969 0.3355 1.0
C C42 4 0.0294 0.6302 0.8109 1.0
C C43 4 0.0348 0.1173 0.5803 1.0
C C44 4 0.0711 0.6218 0.8898 1.0
C C45 4 0.0777 0.6970 0.4144 1.0
C C46 4 0.0805 0.5280 0.6052 1.0
C C47 4 0.0887 0.0263 0.1396 1.0
C C48 4 0.0984 0.5798 0.6477 1.0
C C49 4 0.1142 0.0290 0.2170 1.0
C C50 4 0.1199 0.1321 0.7366 1.0
C C51 4 0.1261 0.5779 0.7256 1.0
C C52 4 0.1312 0.5228 0.7593 1.0
C C53 4 0.1429 0.6346 0.7742 1.0
C C54 4 0.1824 0.1215 0.6280 1.0
C C55 4 0.1826 0.7156 0.6911 1.0
C C56 4 0.1939 0.6383 0.3240 1.0
C C57 4 0.1964 0.7051 0.1153 1.0
C C58 4 0.2109 0.6668 0.4492 1.0
C C59 4 0.2252 0.1285 0.7063 1.0
C C60 4 0.2690 0.6372 0.4049 1.0
C C61 4 0.2708 0.1535 0.0481 1.0
C C62 4 0.2760 0.5279 0.0871 1.0
C C63 4 0.2774 0.2099 0.0774 1.0
C C64 4 0.2783 0.5375 0.1600 1.0
C C65 4 0.2972 0.6432 0.8397 1.0
C C66 4 0.2972 0.5008 0.3612 1.0
C C67 4 0.3164 0.6934 0.6919 1.0
C C68 4 0.3164 0.0530 0.8995 1.0
C C69 4 0.3237 0.7256 0.1124 1.0
C C70 4 0.3250 0.6970 0.8792 1.0
C C71 4 0.3761 0.1115 0.0875 1.0
C C72 4 0.3857 0.7230 0.6530 1.0
C C73 4 0.3874 0.5813 0.2945 1.0
C C74 4 0.3913 0.2240 0.1473 1.0
C C75 4 0.3915 0.5476 0.0698 1.0
C C76 4 0.3937 0.5690 0.2155 1.0
C C77 4 0.4011 0.5212 0.3355 1.0
C C78 4 0.4022 0.5986 0.8669 1.0
C C79 4 0.4383 0.0877 0.9112 1.0
C C80 4 0.4459 0.1600 0.5264 1.0
C C81 4 0.4519 0.7053 0.9453 1.0
C C82 4 0.4581 0.5681 0.6151 1.0
C C83 4 0.4710 0.1071 0.5660 1.0
C C84 4 0.4775 0.5147 0.6536 1.0
C C85 4 0.4893 0.0871 0.3017 1.0
C C86 4 0.4909 0.0760 0.3744 1.0
C C87 4 0.4914 0.1253 0.1575 1.0
C C88 4 0.4975 0.1825 0.1861 1.0
N N89 4 0.0654 0.6694 0.2898 1.0
N N90 4 0.1022 0.6879 0.7249 1.0
N N91 4 0.1267 0.7325 0.1548 1.0
N N92 4 0.2407 0.6089 0.2753 1.0
Cl Cl93 4 0.0792 0.1003 0.3913 1.0
Cl Cl94 4 0.2331 0.2425 0.3512 1.0
]
|
[0.174,0.299,0.25,0.56,0.222,0.277,0.247,0.34,0.357,0.24,0.261,0.415,0.226,0.491,0.348,0.225,0.244,0.313,0.633,0.427,1.0,0.764,0.519,0.409,0.368,0.363,0.344,0.329,0.317,0.302,0.253,0.249,0.246,0.243,0.232,0.227,0.223,0.222,0.208,0.205]
|
COD
|
4120333
|
C9H17LiO
|
data_[Li16H272C144O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [18.8947]
_cell_length_b [18.8947]
_cell_length_c [10.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiH17C9O]
_chemical_formula_sum '[Li16 H272 C144 O16]'
_cell_volume [3668.4530]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0331 0.0583 0.5861 1.0
H H1 16 0.0141 0.0889 0.8833 1.0
H H2 16 0.0223 0.1810 0.4734 1.0
H H3 16 0.0248 0.3307 0.9047 1.0
H H4 16 0.0310 0.0550 0.4160 1.0
H H5 16 0.0502 0.4105 0.1219 1.0
H H6 16 0.0560 0.7191 0.0350 1.0
H H7 16 0.0581 0.1782 0.9820 1.0
H H8 16 0.0676 0.2226 0.7154 1.0
H H9 16 0.0698 0.3429 0.5731 1.0
H H10 16 0.0741 0.7616 0.9032 1.0
H H11 16 0.1062 0.3512 0.7130 1.0
H H12 16 0.1245 0.1271 0.0099 1.0
H H13 16 0.1378 0.1874 0.6553 1.0
H H14 16 0.1400 0.2422 0.8835 1.0
H H15 16 0.1646 0.1728 0.2236 1.0
H H16 16 0.1740 0.8117 0.1489 1.0
H H17 16 0.1777 0.2059 0.3660 1.0
C C18 16 0.0238 0.1660 0.3811 1.0
C C19 16 0.0502 0.0880 0.3724 1.0
C C20 16 0.0644 0.0957 0.8597 1.0
C C21 16 0.0721 0.2141 0.3062 1.0
C C22 16 0.0954 0.1490 0.9407 1.0
C C23 16 0.1031 0.6845 0.5229 1.0
C C24 16 0.1064 0.3691 0.6224 1.0
C C25 16 0.1392 0.1922 0.8549 1.0
C C26 16 0.1444 0.1780 0.3120 1.0
O O27 16 0.0699 0.1180 0.7277 1.0
]
|
[0.444,0.296,0.444,0.296,0.296,0.444,0.303,0.303,0.303,0.218,0.303,0.37,0.37,0.303,0.303,0.303,0.416,0.416,0.303,0.303,1.0,0.99,0.964,0.961,0.96,0.952,0.777,0.773,0.753,0.749,0.747,0.747,0.746,0.746,0.746,0.63,0.629,0.629,0.626,0.613]
|
COD
|
2234604
|
C17H16O2S
|
data_[H64C68S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.0720]
_cell_length_b [6.1790]
_cell_length_c [17.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H16C17SO2]
_chemical_formula_sum '[H64 C68 S4 O8]'
_cell_volume [1452.1978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0191 0.8981 0.9440 1.0
H H1 4 0.0312 0.5320 0.7988 1.0
H H2 4 0.0321 0.3931 0.6053 1.0
H H3 4 0.0488 0.5592 0.3585 1.0
H H4 4 0.0569 0.5960 0.0443 1.0
H H5 4 0.0590 0.0638 0.7582 1.0
H H6 4 0.0626 0.6152 0.2722 1.0
H H7 4 0.0680 0.4643 0.1205 1.0
H H8 4 0.0965 0.1923 0.0000 1.0
H H9 4 0.1291 0.9740 0.8243 1.0
H H10 4 0.1477 0.8927 0.7408 1.0
H H11 4 0.1566 0.9150 0.1259 1.0
H H12 4 0.1753 0.6190 0.5838 1.0
H H13 4 0.1983 0.3216 0.8648 1.0
H H14 4 0.2298 0.1323 0.6504 1.0
H H15 4 0.2457 0.4149 0.0271 1.0
C C16 4 0.0198 0.5140 0.0824 1.0
C C17 4 0.0208 0.0022 0.4719 1.0
C C18 4 0.0248 0.1721 0.0053 1.0
C C19 4 0.0316 0.6794 0.5469 1.0
C C20 4 0.0408 0.5042 0.3077 1.0
C C21 4 0.1046 0.3073 0.2980 1.0
C C22 4 0.1250 0.0322 0.4791 1.0
C C23 4 0.1280 0.0165 0.7718 1.0
C C24 4 0.1355 0.7161 0.5548 1.0
C C25 4 0.1647 0.1919 0.3447 1.0
C C26 4 0.1659 0.0374 0.2316 1.0
C C27 4 0.1829 0.8918 0.5212 1.0
C C28 4 0.1866 0.8974 0.1736 1.0
C C29 4 0.2026 0.2003 0.7594 1.0
C C30 4 0.2068 0.0127 0.3026 1.0
C C31 4 0.2267 0.3414 0.8166 1.0
C C32 4 0.2467 0.2308 0.6891 1.0
S S33 4 0.1839 0.2656 0.4377 1.0
O O34 4 0.1032 0.2161 0.2284 1.0
O O35 4 0.2050 0.7520 0.9545 1.0
]
|
[0.219,0.219,0.285,0.285,0.326,0.181,0.181,0.326,0.494,0.282,0.282,0.348,0.348,0.335,0.335,0.356,0.391,0.445,0.391,0.445,1.0,0.935,0.709,0.703,0.536,0.531,0.525,0.519,0.443,0.387,0.385,0.372,0.364,0.35,0.335,0.295,0.29,0.289,0.283,0.281]
|
COD
|
2225198
|
C18H21NO5
|
data_[H42C36N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4106]
_cell_length_b [9.5715]
_cell_length_c [11.7771]
_cell_angle_alpha [83.0290]
_cell_angle_beta [83.8340]
_cell_angle_gamma [77.4240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C18NO5]
_chemical_formula_sum '[H42 C36 N2 O10]'
_cell_volume [806.4549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0122 0.0312 0.2282 1.0
H H1 2 0.0138 0.0969 0.6794 1.0
H H2 2 0.0462 0.4819 0.6191 1.0
H H3 2 0.0540 0.3414 0.7037 1.0
H H4 2 0.0667 0.4221 0.0806 1.0
H H5 2 0.0712 0.0281 0.3526 1.0
H H6 2 0.1050 0.8108 0.5533 1.0
H H7 2 0.1302 0.2091 0.9556 1.0
H H8 2 0.1416 0.4659 0.7338 1.0
H H9 2 0.1636 0.2291 0.2132 1.0
H H10 2 0.2000 0.6844 0.4170 1.0
H H11 2 0.2151 0.8376 0.9545 1.0
H H12 2 0.2782 0.7998 0.0794 1.0
H H13 2 0.3169 0.2403 0.8927 1.0
H H14 2 0.3186 0.1038 0.9812 1.0
H H15 2 0.3513 0.1114 0.3631 1.0
H H16 2 0.3621 0.7381 0.3396 1.0
H H17 2 0.4015 0.5899 0.4152 1.0
H H18 2 0.4079 0.7363 0.9757 1.0
H H19 2 0.4125 0.6003 0.7282 1.0
H H20 2 0.4930 0.5942 0.1393 1.0
C C21 2 0.0175 0.9953 0.6918 1.0
C C22 2 0.1194 0.4156 0.6727 1.0
C C23 2 0.1706 0.4186 0.1196 1.0
C C24 2 0.2087 0.9145 0.6555 1.0
C C25 2 0.2294 0.3026 0.1993 1.0
C C26 2 0.2510 0.1661 0.9229 1.0
C C27 2 0.2676 0.5297 0.0980 1.0
C C28 2 0.2814 0.7639 0.0064 1.0
C C29 2 0.2848 0.2808 0.5245 1.0
C C30 2 0.3296 0.6865 0.4113 1.0
C C31 2 0.3689 0.7605 0.5087 1.0
C C32 2 0.3723 0.9257 0.6916 1.0
C C33 2 0.3847 0.2939 0.2589 1.0
C C34 2 0.3929 0.0195 0.7773 1.0
C C35 2 0.4255 0.5217 0.1545 1.0
C C36 2 0.4466 0.1696 0.3496 1.0
C C37 2 0.4631 0.2278 0.4615 1.0
C C38 2 0.4819 0.4043 0.2341 1.0
N N39 2 0.2105 0.8225 0.5728 1.0
O O40 2 0.1369 0.2641 0.4974 1.0
O O41 2 0.1967 0.6418 0.0207 1.0
O O42 2 0.2317 0.0837 0.8317 1.0
O O43 2 0.2940 0.3520 0.6149 1.0
O O44 2 0.4575 0.9645 0.1991 1.0
]
|
[0.254,0.311,0.255,0.319,0.505,0.586,0.226,0.165,0.236,0.537,0.385,0.231,0.528,0.498,0.864,0.673,0.311,0.186,0.212,0.498,1.0,0.818,0.811,0.677,0.647,0.643,0.641,0.598,0.587,0.562,0.556,0.521,0.495,0.478,0.476,0.475,0.475,0.44,0.436,0.425]
|
COD
|
1543083
|
C24H21N3OS
|
data_[H84C96S4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8392]
_cell_length_b [12.9075]
_cell_length_c [10.3997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C24SN3O]
_chemical_formula_sum '[H84 C96 S4 N12 O4]'
_cell_volume [2068.6733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0060 0.6182 0.4864 1.0
H H1 4 0.0197 0.0802 0.3502 1.0
H H2 4 0.0227 0.7276 0.8648 1.0
H H3 4 0.0288 0.6714 0.6256 1.0
H H4 4 0.0408 0.1350 0.6318 1.0
H H5 4 0.0421 0.6492 0.9831 1.0
H H6 4 0.0617 0.1182 0.9251 1.0
H H7 4 0.0963 0.2258 0.0832 1.0
H H8 4 0.1079 0.5149 0.7497 1.0
H H9 4 0.1441 0.0130 0.8233 1.0
H H10 4 0.1591 0.6496 0.4158 1.0
H H11 4 0.2028 0.0499 0.6455 1.0
H H12 4 0.2140 0.2235 0.9886 1.0
H H13 4 0.2293 0.7211 0.8263 1.0
H H14 4 0.2744 0.5763 0.0587 1.0
H H15 4 0.3025 0.1822 0.3874 1.0
H H16 4 0.3322 0.0331 0.2588 1.0
H H17 4 0.3698 0.1403 0.7700 1.0
H H18 4 0.4087 0.1847 0.2106 1.0
H H19 4 0.4331 0.0056 0.6751 1.0
H H20 4 0.4867 0.6070 0.4363 1.0
C C21 4 0.0029 0.1847 0.5790 1.0
C C22 4 0.0168 0.1573 0.9508 1.0
C C23 4 0.0515 0.2478 0.5091 1.0
C C24 4 0.0771 0.1004 0.3589 1.0
C C25 4 0.1081 0.1886 0.4336 1.0
C C26 4 0.1300 0.0434 0.2985 1.0
C C27 4 0.1736 0.5381 0.2884 1.0
C C28 4 0.1821 0.6353 0.3432 1.0
C C29 4 0.1924 0.2173 0.4413 1.0
C C30 4 0.2084 0.5161 0.1823 1.0
C C31 4 0.2157 0.0712 0.3090 1.0
C C32 4 0.2251 0.7125 0.2905 1.0
C C33 4 0.2456 0.1606 0.3806 1.0
C C34 4 0.2515 0.5916 0.1311 1.0
C C35 4 0.2618 0.6909 0.1846 1.0
C C36 4 0.2759 0.0096 0.2529 1.0
C C37 4 0.3151 0.7364 0.6301 1.0
C C38 4 0.3709 0.5847 0.5755 1.0
C C39 4 0.4073 0.6770 0.5243 1.0
C C40 4 0.4075 0.1525 0.7152 1.0
C C41 4 0.4296 0.2463 0.1836 1.0
C C42 4 0.4439 0.0752 0.6617 1.0
C C43 4 0.4681 0.6729 0.4533 1.0
C C44 4 0.4923 0.2429 0.5993 1.0
S S45 4 0.4893 0.6154 0.9316 1.0
N N46 4 0.2515 0.5763 0.6960 1.0
N N47 4 0.3141 0.6287 0.6460 1.0
N N48 4 0.3704 0.7338 0.0619 1.0
O O49 4 0.3822 0.0076 0.0621 1.0
]
|
[0.257,0.268,0.356,0.184,0.422,0.199,0.394,0.303,0.244,0.695,0.428,0.248,0.4,0.161,0.351,0.622,0.267,0.177,0.281,0.586,1.0,0.446,0.282,0.266,0.189,0.109,0.103,0.087,0.083,0.082,0.079,0.073,0.07,0.07,0.06,0.06,0.06,0.057,0.056,0.055]
|
COD
|
2222128
|
C19H15N5
|
data_[H60C76N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6104]
_cell_length_b [16.3120]
_cell_length_c [16.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N5]
_chemical_formula_sum '[H60 C76 N20]'
_cell_volume [1493.6209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0273 0.5604 0.1870 1.0
H H1 4 0.0430 0.1944 0.3522 1.0
H H2 4 0.0450 0.5077 0.6176 1.0
H H3 4 0.1774 0.6754 0.0086 1.0
H H4 4 0.2070 0.1480 0.9280 1.0
H H5 4 0.2082 0.5784 0.6665 1.0
H H6 4 0.2352 0.0428 0.5833 1.0
H H7 4 0.2539 0.6615 0.3838 1.0
H H8 4 0.2658 0.7108 0.6914 1.0
H H9 4 0.3198 0.2355 0.0375 1.0
H H10 4 0.3198 0.5176 0.6138 1.0
H H11 4 0.3659 0.5742 0.4935 1.0
H H12 4 0.4004 0.5243 0.2673 1.0
H H13 4 0.4153 0.5859 0.8243 1.0
H H14 4 0.4697 0.1301 0.4044 1.0
C C15 4 0.0349 0.6637 0.8461 1.0
C C16 4 0.0421 0.2072 0.0861 1.0
C C17 4 0.0920 0.6018 0.5447 1.0
C C18 4 0.1094 0.6785 0.1810 1.0
C C19 4 0.1127 0.1505 0.9658 1.0
C C20 4 0.1503 0.5996 0.2039 1.0
C C21 4 0.1613 0.6590 0.4221 1.0
C C22 4 0.1735 0.5464 0.6171 1.0
C C23 4 0.1800 0.2029 0.0309 1.0
C C24 4 0.2267 0.6070 0.4874 1.0
C C25 4 0.2577 0.6372 0.9064 1.0
C C26 4 0.2859 0.2313 0.7190 1.0
C C27 4 0.2918 0.7345 0.2066 1.0
C C28 4 0.2956 0.6489 0.9882 1.0
C C29 4 0.3545 0.0704 0.5644 1.0
C C30 4 0.3738 0.5789 0.2518 1.0
C C31 4 0.4365 0.5961 0.8799 1.0
C C32 4 0.4840 0.2091 0.2446 1.0
C C33 4 0.4921 0.1215 0.4603 1.0
N N34 4 0.0651 0.1231 0.7205 1.0
N N35 4 0.0974 0.2328 0.6501 1.0
N N36 4 0.2708 0.1658 0.7617 1.0
N N37 4 0.3138 0.0830 0.4844 1.0
N N38 4 0.4396 0.1317 0.2213 1.0
]
|
[0.289,0.242,0.251,0.242,0.305,0.2,0.304,0.395,0.346,0.319,0.314,0.303,0.385,0.272,0.369,0.257,0.309,0.418,0.362,0.263,1.0,0.99,0.675,0.595,0.581,0.408,0.379,0.327,0.319,0.318,0.284,0.271,0.257,0.252,0.247,0.241,0.237,0.221,0.219,0.217]
|
COD
|
2202213
|
C48H54Hg2I4N4P2
|
data_[Hg4P4H108C96I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5386]
_cell_length_b [16.1113]
_cell_length_c [16.7272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgPH27C24(IN)2]
_chemical_formula_sum '[Hg4 P4 H108 C96 I8 N8]'
_cell_volume [2537.3915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.4813 0.0415 0.6009 1.0
P P1 4 0.4465 0.0271 0.2376 1.0
H H2 4 0.0061 0.0740 0.2012 1.0
H H3 4 0.0265 0.6798 0.4244 1.0
H H4 4 0.0294 0.7117 0.8340 1.0
H H5 4 0.0518 0.1636 0.8901 1.0
H H6 4 0.0622 0.5653 0.0820 1.0
H H7 4 0.0740 0.6766 0.9399 1.0
H H8 4 0.0757 0.2298 0.0697 1.0
H H9 4 0.0899 0.6881 0.1661 1.0
H H10 4 0.0907 0.0891 0.7032 1.0
H H11 4 0.1140 0.0493 0.8429 1.0
H H12 4 0.1307 0.6499 0.6115 1.0
H H13 4 0.1486 0.1725 0.2600 1.0
H H14 4 0.1504 0.1229 0.6514 1.0
H H15 4 0.2261 0.1847 0.8417 1.0
H H16 4 0.2307 0.0902 0.0931 1.0
H H17 4 0.2569 0.5008 0.1222 1.0
H H18 4 0.3092 0.6953 0.4315 1.0
H H19 4 0.3108 0.7487 0.2850 1.0
H H20 4 0.3280 0.1347 0.8356 1.0
H H21 4 0.3345 0.1579 0.1776 1.0
H H22 4 0.3356 0.2438 0.7491 1.0
H H23 4 0.3411 0.7416 0.5765 1.0
H H24 4 0.3432 0.5586 0.4171 1.0
H H25 4 0.3767 0.2216 0.3541 1.0
H H26 4 0.4020 0.0362 0.0456 1.0
H H27 4 0.4053 0.6487 0.7081 1.0
H H28 4 0.4929 0.1828 0.1717 1.0
C C29 4 0.0041 0.1134 0.8717 1.0
C C30 4 0.0043 0.2001 0.6290 1.0
C C31 4 0.0302 0.0280 0.1824 1.0
C C32 4 0.0408 0.0451 0.8438 1.0
C C33 4 0.0512 0.2194 0.1130 1.0
C C34 4 0.1041 0.6041 0.6287 1.0
C C35 4 0.1229 0.1387 0.6916 1.0
C C36 4 0.1399 0.0330 0.1804 1.0
C C37 4 0.1519 0.5890 0.1316 1.0
C C38 4 0.1681 0.6628 0.1813 1.0
C C39 4 0.1791 0.1832 0.2200 1.0
C C40 4 0.2509 0.1746 0.7985 1.0
C C41 4 0.2685 0.5505 0.1555 1.0
C C42 4 0.2975 0.1026 0.1687 1.0
C C43 4 0.2998 0.2450 0.2847 1.0
C C44 4 0.3001 0.6984 0.2531 1.0
C C45 4 0.3350 0.6579 0.4841 1.0
C C46 4 0.3536 0.6857 0.5706 1.0
C C47 4 0.3541 0.5764 0.4750 1.0
C C48 4 0.3899 0.5195 0.5523 1.0
C C49 4 0.3911 0.6301 0.6491 1.0
C C50 4 0.4037 0.5855 0.2292 1.0
C C51 4 0.4074 0.5463 0.6387 1.0
C C52 4 0.4176 0.6592 0.2780 1.0
I I53 4 0.2773 0.1644 0.5151 1.0
I I54 4 0.3444 0.5928 0.9395 1.0
N N55 4 0.1749 0.5327 0.6526 1.0
N N56 4 0.2219 0.1022 0.2071 1.0
]
|
[0.221,0.242,0.1,0.403,0.303,0.2,0.609,0.117,0.099,0.405,0.34,0.438,0.462,0.563,0.243,0.501,0.405,0.585,0.178,0.669,1.0,0.982,0.952,0.906,0.87,0.812,0.798,0.74,0.733,0.726,0.717,0.71,0.638,0.633,0.629,0.612,0.594,0.59,0.581,0.576]
|
COD
|
2215917
|
C12H12O3
|
data_[H48C48O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.9068]
_cell_length_b [5.9555]
_cell_length_c [18.4541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H48 C48 O12]'
_cell_volume [978.8875]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0331 0.7940 0.8137 1.0
H H1 4 0.0392 0.4373 0.6197 1.0
H H2 4 0.0611 0.8033 0.4067 1.0
H H3 4 0.0777 0.6873 0.2556 1.0
H H4 4 0.0926 0.2865 0.0043 1.0
H H5 4 0.1268 0.1152 0.5115 1.0
H H6 4 0.1507 0.4418 0.2576 1.0
H H7 4 0.1863 0.9881 0.6142 1.0
H H8 4 0.1906 0.8827 0.9103 1.0
H H9 4 0.1986 0.5591 0.7191 1.0
H H10 4 0.2147 0.4927 0.5130 1.0
H H11 4 0.2234 0.6409 0.3041 1.0
C C12 4 0.0102 0.6631 0.4071 1.0
C C13 4 0.0299 0.5159 0.3495 1.0
C C14 4 0.0458 0.6892 0.8520 1.0
C C15 4 0.0823 0.3898 0.9654 1.0
C C16 4 0.1109 0.0085 0.1482 1.0
C C17 4 0.1291 0.5768 0.2862 1.0
C C18 4 0.1397 0.7425 0.9099 1.0
C C19 4 0.1456 0.4476 0.6181 1.0
C C20 4 0.1601 0.5935 0.9673 1.0
C C21 4 0.2312 0.1448 0.5289 1.0
C C22 4 0.2323 0.5146 0.6724 1.0
C C23 4 0.2407 0.3909 0.5542 1.0
O O24 4 0.0043 0.9461 0.6796 1.0
O O25 4 0.1077 0.9375 0.0784 1.0
O O26 4 0.2379 0.4971 0.0873 1.0
]
|
[0.246,0.221,0.351,0.226,0.106,0.214,0.78,0.256,0.547,0.398,0.372,0.338,0.29,0.371,0.122,0.356,0.597,0.548,0.593,0.603,1.0,0.965,0.765,0.587,0.476,0.437,0.411,0.401,0.331,0.32,0.311,0.296,0.249,0.203,0.185,0.184,0.182,0.179,0.178,0.158]
|
COD
|
2214034
|
C22H19FN2
|
data_[H76C88N8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8540]
_cell_length_b [11.4290]
_cell_length_c [10.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C22N2F]
_chemical_formula_sum '[H76 C88 N8 F4]'
_cell_volume [1737.9407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0396 0.1563 0.2364 1.0
H H1 4 0.0540 0.7350 0.0351 1.0
H H2 4 0.0621 0.5814 0.6255 1.0
H H3 4 0.1375 0.6971 0.8945 1.0
H H4 4 0.1481 0.1917 0.7953 1.0
H H5 4 0.1570 0.0612 0.0814 1.0
H H6 4 0.1580 0.0090 0.5840 1.0
H H7 4 0.2323 0.6628 0.3486 1.0
H H8 4 0.2669 0.6070 0.8163 1.0
H H9 4 0.2671 0.1593 0.6426 1.0
H H10 4 0.3091 0.0138 0.3764 1.0
H H11 4 0.3110 0.1396 0.1084 1.0
H H12 4 0.3444 0.7156 0.6900 1.0
H H13 4 0.3484 0.6024 0.9516 1.0
H H14 4 0.3820 0.2348 0.4455 1.0
H H15 4 0.4141 0.5541 0.2192 1.0
H H16 4 0.4422 0.1877 0.0647 1.0
H H17 4 0.4552 0.7264 0.5846 1.0
H H18 4 0.4746 0.0637 0.3838 1.0
C C19 4 0.0858 0.1577 0.3186 1.0
C C20 4 0.0905 0.0714 0.4057 1.0
C C21 4 0.0915 0.7071 0.5161 1.0
C C22 4 0.0971 0.5981 0.5704 1.0
C C23 4 0.1419 0.7295 0.4331 1.0
C C24 4 0.1509 0.2480 0.3541 1.0
C C25 4 0.1541 0.5126 0.5443 1.0
C C26 4 0.1565 0.0695 0.5260 1.0
C C27 4 0.1990 0.6460 0.4058 1.0
C C28 4 0.2068 0.5366 0.4634 1.0
C C29 4 0.2199 0.2499 0.9754 1.0
C C30 4 0.2211 0.1594 0.5601 1.0
C C31 4 0.2955 0.1565 0.0150 1.0
C C32 4 0.3237 0.5668 0.8669 1.0
C C33 4 0.3872 0.1886 0.9857 1.0
C C34 4 0.3931 0.6605 0.7089 1.0
C C35 4 0.3939 0.0947 0.8935 1.0
C C36 4 0.3967 0.5745 0.7989 1.0
C C37 4 0.4601 0.6673 0.6455 1.0
C C38 4 0.4626 0.0013 0.7385 1.0
C C39 4 0.4658 0.0880 0.8289 1.0
C C40 4 0.4702 0.0044 0.3234 1.0
N N41 4 0.2670 0.0476 0.9395 1.0
N N42 4 0.3277 0.0175 0.8731 1.0
F F43 4 0.0255 0.5168 0.8699 1.0
]
|
[0.194,0.287,0.285,0.274,0.198,0.325,0.14,0.251,0.199,0.346,0.172,0.242,0.31,0.57,0.186,0.261,0.408,0.332,0.29,0.111,1.0,0.524,0.486,0.466,0.431,0.379,0.358,0.331,0.287,0.246,0.204,0.189,0.186,0.183,0.173,0.168,0.145,0.144,0.143,0.131]
|
COD
|
2215921
|
C24H16F2O5S2
|
data_[H64C96S8O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0437]
_cell_length_b [16.0590]
_cell_length_c [9.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C24S2O5F2]
_chemical_formula_sum '[H64 C96 S8 O20 F8]'
_cell_volume [2130.1815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0404 0.5596 0.9879 1.0
H H1 4 0.0670 0.0599 0.8253 1.0
H H2 4 0.0907 0.6334 0.2005 1.0
H H3 4 0.1075 0.7284 0.4220 1.0
H H4 4 0.1435 0.1197 0.5081 1.0
H H5 4 0.1484 0.1607 0.9803 1.0
H H6 4 0.1886 0.6279 0.5761 1.0
H H7 4 0.2173 0.1947 0.2921 1.0
H H8 4 0.3056 0.5944 0.8967 1.0
H H9 4 0.3083 0.0921 0.5182 1.0
H H10 4 0.3365 0.5628 0.4090 1.0
H H11 4 0.3551 0.6696 0.1092 1.0
H H12 4 0.3823 0.2246 0.3079 1.0
H H13 4 0.4088 0.6687 0.5616 1.0
H H14 4 0.4473 0.1093 0.2031 1.0
H H15 4 0.4836 0.5037 0.1412 1.0
C C16 4 0.0276 0.2034 0.0422 1.0
C C17 4 0.0317 0.0945 0.8763 1.0
C C18 4 0.0686 0.5854 0.6416 1.0
C C19 4 0.0724 0.6941 0.4739 1.0
C C20 4 0.0800 0.1539 0.9681 1.0
C C21 4 0.1043 0.5820 0.0124 1.0
C C22 4 0.1202 0.6350 0.5651 1.0
C C23 4 0.1336 0.6256 0.1377 1.0
C C24 4 0.1672 0.2167 0.6457 1.0
C C25 4 0.1681 0.5710 0.9232 1.0
C C26 4 0.1924 0.1524 0.5666 1.0
C C27 4 0.2260 0.6570 0.1682 1.0
C C28 4 0.2363 0.2377 0.2360 1.0
C C29 4 0.2618 0.6028 0.9580 1.0
C C30 4 0.2898 0.1359 0.5732 1.0
C C31 4 0.2913 0.6470 0.0834 1.0
C C32 4 0.3337 0.2451 0.7444 1.0
C C33 4 0.3603 0.1833 0.6601 1.0
C C34 4 0.3731 0.5502 0.5010 1.0
C C35 4 0.3853 0.0304 0.0481 1.0
C C36 4 0.4154 0.6122 0.5910 1.0
C C37 4 0.4386 0.0524 0.1764 1.0
C C38 4 0.4679 0.5920 0.7252 1.0
C C39 4 0.4798 0.5098 0.7672 1.0
S S40 4 0.1302 0.5132 0.7649 1.0
S S41 4 0.4839 0.1708 0.6536 1.0
O O42 4 0.0604 0.0471 0.2910 1.0
O O43 4 0.0685 0.2347 0.6351 1.0
O O44 4 0.2163 0.0143 0.2205 1.0
O O45 4 0.4672 0.7470 0.7981 1.0
O O46 4 0.4867 0.1402 0.5145 1.0
F F47 4 0.2534 0.7009 0.2903 1.0
F F48 4 0.3417 0.0915 0.9587 1.0
]
|
[0.266,0.314,0.314,0.339,0.2,0.498,0.442,0.161,0.248,0.535,0.418,0.258,0.292,0.315,0.498,0.234,0.952,0.408,0.235,0.478,1.0,0.592,0.42,0.369,0.303,0.274,0.225,0.219,0.205,0.197,0.191,0.184,0.175,0.172,0.168,0.165,0.142,0.138,0.137,0.136]
|
COD
|
2222982
|
C28H34Cl2O7
|
data_[H136C112Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.1556]
_cell_length_b [12.2281]
_cell_length_c [19.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H34C28Cl2O7]
_chemical_formula_sum '[H136 C112 Cl8 O28]'
_cell_volume [2639.2408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0082 0.1115 0.9951 1.0
H H1 4 0.0112 0.9865 0.3803 1.0
H H2 4 0.0125 0.7524 0.3900 1.0
H H3 4 0.0202 0.2931 0.9356 1.0
H H4 4 0.0462 0.4885 0.9361 1.0
H H5 4 0.0528 0.6448 0.8287 1.0
H H6 4 0.0604 0.4740 0.2443 1.0
H H7 4 0.0720 0.1720 0.8418 1.0
H H8 4 0.0745 0.3360 0.6684 1.0
H H9 4 0.0788 0.9322 0.6773 1.0
H H10 4 0.0792 0.0143 0.0327 1.0
H H11 4 0.0807 0.8736 0.4664 1.0
H H12 4 0.0853 0.2788 0.5942 1.0
H H13 4 0.1029 0.7914 0.3299 1.0
H H14 4 0.1160 0.3173 0.9953 1.0
H H15 4 0.1188 0.2858 0.8112 1.0
H H16 4 0.1231 0.0452 0.4164 1.0
H H17 4 0.1278 0.5849 0.7692 1.0
H H18 4 0.1329 0.6445 0.2648 1.0
H H19 4 0.1391 0.9872 0.3428 1.0
H H20 4 0.1416 0.6801 0.9450 1.0
H H21 4 0.1572 0.7091 0.7891 1.0
H H22 4 0.1630 0.6671 0.4504 1.0
H H23 4 0.1741 0.9033 0.7364 1.0
H H24 4 0.1811 0.1396 0.1530 1.0
H H25 4 0.1857 0.2575 0.6518 1.0
H H26 4 0.1942 0.0081 0.6882 1.0
H H27 4 0.1963 0.4330 0.2314 1.0
H H28 4 0.2021 0.7873 0.6399 1.0
H H29 4 0.2033 0.1801 0.8089 1.0
H H30 4 0.2087 0.2193 0.4850 1.0
H H31 4 0.2310 0.3996 0.7601 1.0
H H32 4 0.2459 0.5633 0.1430 1.0
H H33 4 0.2474 0.6145 0.0669 1.0
C C34 4 0.0457 0.0390 0.9879 1.0
C C35 4 0.0603 0.3234 0.3472 1.0
C C36 4 0.0713 0.2705 0.4196 1.0
C C37 4 0.0956 0.7758 0.3799 1.0
C C38 4 0.0981 0.9834 0.3875 1.0
C C39 4 0.1017 0.3215 0.9448 1.0
C C40 4 0.1084 0.4403 0.9220 1.0
C C41 4 0.1214 0.5001 0.5819 1.0
C C42 4 0.1304 0.3117 0.6324 1.0
C C43 4 0.1305 0.8768 0.4235 1.0
C C44 4 0.1319 0.6378 0.8072 1.0
C C45 4 0.1423 0.2191 0.8357 1.0
C C46 4 0.1424 0.4717 0.2639 1.0
C C47 4 0.1439 0.4191 0.3355 1.0
C C48 4 0.1462 0.0488 0.9350 1.0
C C49 4 0.1640 0.9328 0.6897 1.0
C C50 4 0.1853 0.6892 0.4023 1.0
C C51 4 0.1893 0.5875 0.2811 1.0
C C52 4 0.1930 0.2667 0.4472 1.0
C C53 4 0.1939 0.2494 0.9073 1.0
C C54 4 0.1961 0.4800 0.8837 1.0
C C55 4 0.1968 0.5856 0.3607 1.0
C C56 4 0.2012 0.4093 0.6058 1.0
C C57 4 0.2167 0.6739 0.9222 1.0
C C58 4 0.2229 0.5983 0.8613 1.0
C C59 4 0.2261 0.9059 0.5656 1.0
C C60 4 0.2338 0.8629 0.6387 1.0
C C61 4 0.2361 0.1420 0.9467 1.0
Cl Cl62 4 0.0926 0.8613 0.1678 1.0
Cl Cl63 4 0.0999 0.2173 0.2872 1.0
O O64 4 0.0154 0.7337 0.0512 1.0
O O65 4 0.0428 0.4629 0.5350 1.0
O O66 4 0.1019 0.5074 0.3788 1.0
O O67 4 0.1240 0.5925 0.6017 1.0
O O68 4 0.1490 0.9911 0.8848 1.0
O O69 4 0.1946 0.9962 0.5484 1.0
O O70 4 0.2342 0.1710 0.0200 1.0
]
|
[0.204,0.356,0.134,0.459,0.219,0.301,0.307,0.191,0.176,0.191,0.316,0.316,0.371,0.157,0.437,0.305,0.36,0.36,0.157,0.305,1.0,0.712,0.685,0.441,0.435,0.413,0.402,0.401,0.384,0.379,0.354,0.35,0.342,0.333,0.332,0.327,0.32,0.319,0.318,0.301]
|
COD
|
2201046
|
C12H7Br3O
|
data_[H56C96Br24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9692]
_cell_length_b [27.9620]
_cell_length_c [15.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C12Br3O]
_chemical_formula_sum '[H56 C96 Br24 O8]'
_cell_volume [2583.7787]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0077 0.7433 0.3006 1.0
H H1 8 0.0122 0.1747 0.6768 1.0
H H2 8 0.0402 0.6804 0.5330 1.0
H H3 8 0.0657 0.7380 0.0568 1.0
H H4 8 0.1103 0.0613 0.1612 1.0
H H5 8 0.1517 0.0406 0.5251 1.0
H H6 8 0.1666 0.6022 0.0653 1.0
C C7 8 0.0519 0.2446 0.9194 1.0
C C8 8 0.0634 0.0655 0.1044 1.0
C C9 8 0.0669 0.1957 0.9332 1.0
C C10 8 0.0757 0.5776 0.5628 1.0
C C11 8 0.1035 0.6923 0.8478 1.0
C C12 8 0.1154 0.7414 0.8340 1.0
C C13 8 0.1259 0.0971 0.9634 1.0
C C14 8 0.1388 0.5469 0.4222 1.0
C C15 8 0.1959 0.0901 0.0474 1.0
C C16 8 0.2111 0.2329 0.3705 1.0
C C17 8 0.2116 0.5529 0.5069 1.0
C C18 8 0.2375 0.1698 0.8977 1.0
Br Br19 8 0.1707 0.5849 0.6785 1.0
Br Br20 8 0.1749 0.0137 0.3439 1.0
Br Br21 8 0.1945 0.1658 0.3513 1.0
O O22 8 0.2357 0.6208 0.9064 1.0
]
|
[0.691,0.402,0.429,0.329,0.127,0.339,0.74,0.516,0.211,0.955,0.733,0.907,0.576,0.729,0.543,0.766,0.84,0.279,0.605,0.711,1.0,0.869,0.708,0.671,0.601,0.542,0.418,0.406,0.36,0.338,0.334,0.234,0.205,0.187,0.168,0.163,0.161,0.137,0.134,0.122]
|
COD
|
2231276
|
C9H11NO3
|
data_[H44C36N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5852]
_cell_length_b [12.1716]
_cell_length_c [9.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9NO3]
_chemical_formula_sum '[H44 C36 N4 O12]'
_cell_volume [858.0369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0098 0.7248 0.3024 1.0
H H1 4 0.0310 0.1880 0.9500 1.0
H H2 4 0.0550 0.0087 0.2260 1.0
H H3 4 0.1655 0.6603 0.2882 1.0
H H4 4 0.2021 0.5523 0.5179 1.0
H H5 4 0.2324 0.6799 0.5633 1.0
H H6 4 0.2340 0.1262 0.7090 1.0
H H7 4 0.2708 0.5923 0.8400 1.0
H H8 4 0.3845 0.2045 0.2232 1.0
H H9 4 0.4697 0.0700 0.0931 1.0
H H10 4 0.4856 0.7162 0.9923 1.0
C C11 4 0.0703 0.6533 0.3214 1.0
C C12 4 0.1414 0.0809 0.4361 1.0
C C13 4 0.1441 0.6246 0.5003 1.0
C C14 4 0.2699 0.5040 0.0303 1.0
C C15 4 0.3235 0.5870 0.9554 1.0
C C16 4 0.3506 0.0020 0.7016 1.0
C C17 4 0.4508 0.6609 0.0454 1.0
C C18 4 0.4723 0.1537 0.2857 1.0
C C19 4 0.4777 0.5737 0.2914 1.0
N N20 4 0.0502 0.0687 0.2768 1.0
O O21 4 0.0160 0.6207 0.5594 1.0
O O22 4 0.1217 0.1649 0.5067 1.0
O O23 4 0.3078 0.0795 0.7846 1.0
]
|
[0.326,0.49,0.244,0.24,0.553,0.469,0.206,0.225,0.494,0.351,0.63,0.282,0.641,0.552,0.589,0.303,0.98,0.277,0.754,0.255,1.0,0.879,0.698,0.508,0.471,0.467,0.461,0.404,0.396,0.356,0.351,0.347,0.318,0.298,0.284,0.265,0.263,0.255,0.242,0.242]
|
COD
|
2207603
|
C9H25F12N3P2
|
data_[P8H100C36N12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7310]
_cell_length_b [12.7348]
_cell_length_c [17.2366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H25C9(NF4)3]
_chemical_formula_sum '[P8 H100 C36 N12 F48]'
_cell_volume [1890.5418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0627 0.5481 0.2572 1.0
P P1 4 0.4106 0.1923 0.5445 1.0
H H2 4 0.0016 0.1458 0.6105 1.0
H H3 4 0.0211 0.6045 0.0334 1.0
H H4 4 0.0497 0.2095 0.0149 1.0
H H5 4 0.0603 0.5791 0.5780 1.0
H H6 4 0.0773 0.6951 0.6142 1.0
H H7 4 0.0805 0.6410 0.4533 1.0
H H8 4 0.1199 0.7256 0.8615 1.0
H H9 4 0.1690 0.6480 0.0918 1.0
H H10 4 0.1740 0.6098 0.8897 1.0
H H11 4 0.1908 0.5612 0.0273 1.0
H H12 4 0.2263 0.2344 0.7578 1.0
H H13 4 0.2334 0.2035 0.3391 1.0
H H14 4 0.2360 0.1708 0.8386 1.0
H H15 4 0.2470 0.7225 0.9880 1.0
H H16 4 0.2712 0.6727 0.7074 1.0
H H17 4 0.2820 0.0203 0.0669 1.0
H H18 4 0.2960 0.5496 0.6952 1.0
H H19 4 0.2996 0.5549 0.4945 1.0
H H20 4 0.3875 0.6700 0.2056 1.0
H H21 4 0.4440 0.5367 0.5634 1.0
H H22 4 0.4444 0.0747 0.8146 1.0
H H23 4 0.4568 0.1685 0.2308 1.0
H H24 4 0.4640 0.1062 0.3120 1.0
H H25 4 0.4756 0.1325 0.7362 1.0
H H26 4 0.4790 0.2403 0.8747 1.0
C C27 4 0.0628 0.6937 0.4930 1.0
C C28 4 0.1069 0.6689 0.8983 1.0
C C29 4 0.1120 0.6478 0.5749 1.0
C C30 4 0.1312 0.6231 0.0383 1.0
C C31 4 0.2697 0.2343 0.8140 1.0
C C32 4 0.3270 0.6204 0.6799 1.0
C C33 4 0.3309 0.5438 0.5512 1.0
C C34 4 0.4988 0.1691 0.2872 1.0
C C35 4 0.4997 0.1340 0.7943 1.0
N N36 4 0.1504 0.7079 0.9809 1.0
N N37 4 0.2815 0.6336 0.5941 1.0
N N38 4 0.4429 0.2360 0.8238 1.0
F F39 4 0.0054 0.0693 0.7686 1.0
F F40 4 0.0617 0.0578 0.3219 1.0
F F41 4 0.0621 0.0925 0.1922 1.0
F F42 4 0.1176 0.6664 0.2440 1.0
F F43 4 0.1876 0.5388 0.3362 1.0
F F44 4 0.1889 0.5045 0.2072 1.0
F F45 4 0.2697 0.1268 0.4984 1.0
F F46 4 0.3082 0.2278 0.6086 1.0
F F47 4 0.3519 0.2070 0.9919 1.0
F F48 4 0.4461 0.7410 0.4113 1.0
F F49 4 0.4716 0.0923 0.5950 1.0
F F50 4 0.4844 0.6592 0.0213 1.0
]
|
[0.501,0.287,0.642,0.354,0.154,0.639,0.501,0.707,0.663,0.544,0.234,0.695,0.215,0.262,0.291,0.597,0.854,0.631,0.41,0.638,1.0,0.97,0.967,0.942,0.94,0.88,0.869,0.852,0.838,0.825,0.819,0.815,0.807,0.807,0.803,0.793,0.792,0.784,0.772,0.751]
|
COD
|
1550362
|
C188H140Cl12N16O8Zn3
|
data_[Zn6H280C376N32Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.2160]
_cell_length_b [21.2750]
_cell_length_c [21.9299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3H140C188N16(Cl3O2)4]
_chemical_formula_sum '[Zn6 H280 C376 N32 Cl24 O16]'
_cell_volume [8088.4435]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0490 0.0832 0.1552 1.0
Zn Zn1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0081 0.1672 0.6882 1.0
H H3 4 0.0168 0.1427 0.8105 1.0
H H4 4 0.0182 0.2365 0.4441 1.0
H H5 4 0.0331 0.2065 0.2550 1.0
H H6 4 0.0353 0.5638 0.8407 1.0
H H7 4 0.0403 0.0533 0.5159 1.0
H H8 4 0.0548 0.5320 0.1053 1.0
H H9 4 0.0554 0.6238 0.2663 1.0
H H10 4 0.0718 0.1240 0.5312 1.0
H H11 4 0.0730 0.2398 0.3312 1.0
H H12 4 0.0868 0.6834 0.6595 1.0
H H13 4 0.0895 0.7087 0.0207 1.0
H H14 4 0.1068 0.5332 0.9595 1.0
H H15 4 0.1072 0.5486 0.2263 1.0
H H16 4 0.1161 0.1865 0.6409 1.0
H H17 4 0.1173 0.1850 0.3164 1.0
H H18 4 0.1226 0.0691 0.5255 1.0
H H19 4 0.1226 0.7190 0.2158 1.0
H H20 4 0.1318 0.6046 0.0485 1.0
H H21 4 0.1430 0.0886 0.8702 1.0
H H22 4 0.1733 0.7421 0.4632 1.0
H H23 4 0.1929 0.7134 0.3397 1.0
H H24 4 0.1962 0.5970 0.8512 1.0
H H25 4 0.2033 0.7164 0.6176 1.0
H H26 4 0.2217 0.5820 0.3512 1.0
H H27 4 0.2314 0.6947 0.9070 1.0
H H28 4 0.2323 0.1160 0.4647 0.277
H H29 4 0.2323 0.1145 0.4671 0.723
H H30 4 0.2334 0.1837 0.9132 1.0
H H31 4 0.2385 0.6419 0.4694 1.0
H H32 4 0.2417 0.0439 0.9980 1.0
H H33 4 0.2427 0.2404 0.7005 1.0
H H34 4 0.2510 0.5734 0.2300 1.0
H H35 4 0.2525 0.2496 0.3920 1.0
H H36 4 0.2620 0.1623 0.0624 1.0
H H37 4 0.2670 0.5756 0.1328 1.0
H H38 4 0.2717 0.5747 0.7806 1.0
H H39 4 0.2754 0.6401 0.0439 1.0
H H40 4 0.2836 0.6603 0.3043 1.0
H H41 4 0.2902 0.1877 0.8827 1.0
H H42 4 0.2918 0.6977 0.7763 1.0
H H43 4 0.3062 0.7109 0.0628 1.0
H H44 4 0.3138 0.0347 0.7816 1.0
H H45 4 0.3283 0.2075 0.3318 1.0
H H46 4 0.3346 0.0979 0.1840 1.0
H H47 4 0.3364 0.5263 0.6398 1.0
H H48 4 0.3367 0.0263 0.2886 1.0
H H49 4 0.3427 0.5521 0.3719 1.0
H H50 4 0.3456 0.2248 0.6668 1.0
H H51 4 0.3489 0.7390 0.8444 1.0
H H52 4 0.3614 0.1617 0.6365 1.0
H H53 4 0.3620 0.0739 0.0184 1.0
H H54 4 0.3658 0.6536 0.0937 1.0
H H55 4 0.3806 0.7044 0.7997 1.0
H H56 4 0.3882 0.5939 0.5464 1.0
H H57 4 0.4118 0.0277 0.9537 1.0
H H58 4 0.4210 0.1686 0.9742 1.0
H H59 4 0.4235 0.5698 0.2897 1.0
H H60 4 0.4315 0.1979 0.7017 1.0
H H61 4 0.4343 0.5591 0.8026 1.0
H H62 4 0.4346 0.5382 0.1943 1.0
H H63 4 0.4524 0.2436 0.3690 1.0
H H64 4 0.4562 0.6435 0.5896 1.0
H H65 4 0.4593 0.1337 0.2229 1.0
H H66 4 0.4669 0.5880 0.5462 1.0
H H67 4 0.4763 0.5100 0.3927 1.0
H H68 4 0.4773 0.6804 0.4098 1.0
H H69 4 0.4815 0.0337 0.6405 1.0
H H70 4 0.4832 0.7080 0.1873 1.0
H H71 4 0.4925 0.1045 0.6689 1.0
H H72 4 0.4928 0.7374 0.3281 1.0
C C73 4 0.0113 0.7352 0.3937 1.0
C C74 4 0.0188 0.1372 0.9875 1.0
C C75 4 0.0209 0.6547 0.8602 1.0
C C76 4 0.0262 0.1005 0.8270 1.0
C C77 4 0.0302 0.5563 0.6784 1.0
C C78 4 0.0314 0.1521 0.3312 1.0
C C79 4 0.0322 0.0961 0.4289 1.0
C C80 4 0.0323 0.5623 0.1210 1.0
C C81 4 0.0328 0.6170 0.2167 1.0
C C82 4 0.0373 0.6984 0.9134 1.0
C C83 4 0.0466 0.5933 0.8773 1.0
C C84 4 0.0624 0.1398 0.4031 1.0
C C85 4 0.0638 0.5725 0.1930 1.0
C C86 4 0.0668 0.2000 0.3063 1.0
C C87 4 0.0670 0.2432 0.9674 1.0
C C88 4 0.0678 0.2236 0.1407 1.0
C C89 4 0.0679 0.6899 0.4099 1.0
C C90 4 0.0699 0.0846 0.5071 1.0
C C91 4 0.0757 0.1823 0.9938 1.0
C C92 4 0.0785 0.6796 0.9838 1.0
C C93 4 0.0823 0.0084 0.8752 1.0
C C94 4 0.0885 0.5751 0.9476 1.0
C C95 4 0.0950 0.0711 0.8596 1.0
C C96 4 0.1037 0.6176 0.0002 1.0
C C97 4 0.1098 0.5673 0.7150 1.0
C C98 4 0.1098 0.6067 0.5614 1.0
C C99 4 0.1158 0.6855 0.7100 1.0
C C100 4 0.1252 0.2297 0.6533 1.0
C C101 4 0.1259 0.6010 0.4148 1.0
C C102 4 0.1318 0.2274 0.4762 1.0
C C103 4 0.1324 0.0881 0.0423 1.0
C C104 4 0.1366 0.6303 0.7497 1.0
C C105 4 0.1370 0.7435 0.7434 1.0
C C106 4 0.1393 0.5383 0.4048 1.0
C C107 4 0.1469 0.1521 0.0283 1.0
C C108 4 0.1491 0.7026 0.4453 1.0
C C109 4 0.1661 0.5229 0.7269 1.0
C C110 4 0.1709 0.5164 0.5740 1.0
C C111 4 0.1792 0.7469 0.8167 1.0
C C112 4 0.1801 0.1760 0.1946 1.0
C C113 4 0.1805 0.6343 0.8235 1.0
C C114 4 0.1846 0.6480 0.4486 1.0
C C115 4 0.1912 0.6216 0.5978 1.0
C C116 4 0.1940 0.2410 0.1859 1.0
C C117 4 0.2015 0.6924 0.8566 1.0
C C118 4 0.2046 0.2426 0.0120 1.0
C C119 4 0.2131 0.1824 0.0384 1.0
C C120 4 0.2185 0.5212 0.4216 1.0
C C121 4 0.2235 0.0665 0.2323 1.0
C C122 4 0.2299 0.5654 0.6045 1.0
C C123 4 0.2301 0.6784 0.6219 1.0
C C124 4 0.2371 0.1299 0.2261 1.0
C C125 4 0.2473 0.5352 0.7629 1.0
C C126 4 0.2499 0.5499 0.3849 1.0
C C127 4 0.2572 0.0789 0.4566 1.0
C C128 4 0.2617 0.0246 0.9718 1.0
C C129 4 0.2704 0.6102 0.2201 1.0
C C130 4 0.2734 0.2089 0.9121 1.0
C C131 4 0.2794 0.6119 0.1620 1.0
C C132 4 0.2827 0.0198 0.2669 1.0
C C133 4 0.2854 0.0731 0.7545 1.0
C C134 4 0.2895 0.6620 0.2641 1.0
C C135 4 0.3062 0.6656 0.1450 1.0
C C136 4 0.3089 0.6775 0.6520 1.0
C C137 4 0.3097 0.5644 0.6352 1.0
C C138 4 0.3141 0.6677 0.0808 1.0
C C139 4 0.3172 0.7168 0.2501 1.0
C C140 4 0.3183 0.1501 0.2533 1.0
C C141 4 0.3218 0.5322 0.3971 1.0
C C142 4 0.3242 0.7169 0.1903 1.0
C C143 4 0.3333 0.0425 0.9839 1.0
C C144 4 0.3337 0.2491 0.0372 1.0
C C145 4 0.3363 0.7261 0.7967 1.0
C C146 4 0.3407 0.2164 0.9861 1.0
C C147 4 0.3486 0.6209 0.6586 1.0
C C148 4 0.3544 0.1928 0.3088 1.0
C C149 4 0.3581 0.1278 0.2215 1.0
C C150 4 0.3632 0.0147 0.9461 1.0
C C151 4 0.3820 0.2031 0.6572 1.0
C C152 4 0.3938 0.2411 0.6063 1.0
C C153 4 0.4133 0.1912 0.0075 1.0
C C154 4 0.4283 0.2142 0.3311 1.0
C C155 4 0.4322 0.1492 0.2445 1.0
C C156 4 0.4442 0.5994 0.5748 1.0
C C157 4 0.4507 0.5323 0.2930 1.0
C C158 4 0.4581 0.5139 0.2367 1.0
C C159 4 0.4647 0.2323 0.1249 1.0
C C160 4 0.4666 0.1927 0.2982 1.0
C C161 4 0.4683 0.5734 0.6958 1.0
C C162 4 0.4740 0.1986 0.0763 1.0
C C163 4 0.4770 0.5581 0.6393 1.0
C C164 4 0.4823 0.0032 0.8544 1.0
C C165 4 0.4891 0.5611 0.8182 1.0
C C166 4 0.4997 0.0398 0.7411 1.0
N N167 4 0.0055 0.0004 0.8527 1.0
N N168 4 0.0551 0.6272 0.3927 1.0
N N169 4 0.0552 0.0817 0.0179 1.0
N N170 4 0.0558 0.6498 0.5457 1.0
N N171 4 0.1003 0.5435 0.5487 1.0
N N172 4 0.1026 0.1666 0.1662 1.0
N N173 4 0.1526 0.0394 0.2077 1.0
N N174 4 0.1863 0.0440 0.0710 1.0
Cl Cl175 4 0.1870 0.0423 0.3785 0.723
Cl Cl176 4 0.2915 0.0233 0.5280 0.723
Cl Cl177 4 0.3306 0.1091 0.4468 0.723
Cl Cl178 4 0.1878 0.0356 0.3870 0.277
Cl Cl179 4 0.2011 0.0796 0.7581 1.0
Cl Cl180 4 0.2642 0.0649 0.6667 1.0
Cl Cl181 4 0.3071 0.0408 0.5305 0.277
Cl Cl182 4 0.3238 0.1053 0.4346 0.277
Cl Cl183 4 0.3455 0.1383 0.7940 1.0
O O184 4 0.1326 0.1681 0.4518 1.0
O O185 4 0.2634 0.2214 0.5166 1.0
O O186 4 0.3550 0.7299 0.6765 1.0
O O187 4 0.4268 0.6277 0.6904 1.0
]
|
[0.414,0.427,0.83,0.466,0.459,0.334,0.61,0.724,0.52,0.48,0.289,0.542,0.332,0.615,0.403,0.373,0.352,0.41,0.693,0.281,1.0,0.744,0.693,0.673,0.666,0.654,0.618,0.609,0.589,0.587,0.586,0.56,0.545,0.538,0.53,0.513,0.509,0.508,0.501,0.497]
|
COD
|
2202639
|
C34H51ClF4O9
|
data_[H222C168Cl6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [13.4642]
_cell_length_b [13.4642]
_cell_length_c [31.1187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [H37C28ClO7]
_chemical_formula_sum '[H222 C168 Cl6 O42]'
_cell_volume [4885.5469]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 6 0.0164 0.5076 0.9811 1.0
H H1 6 0.0249 0.4726 0.1198 1.0
H H2 6 0.0334 0.6688 0.4125 1.0
H H3 6 0.0381 0.7010 0.5165 1.0
H H4 6 0.0470 0.4345 0.9215 1.0
H H5 6 0.0530 0.7068 0.7102 1.0
H H6 6 0.0716 0.6012 0.1360 1.0
H H7 6 0.0772 0.5457 0.8927 1.0
H H8 6 0.0807 0.6899 0.3643 1.0
H H9 6 0.0816 0.3456 0.5725 1.0
H H10 6 0.0885 0.8827 0.6847 1.0
H H11 6 0.1028 0.4522 0.4820 1.0
H H12 6 0.1099 0.3539 0.7593 1.0
H H13 6 0.1146 0.6497 0.2415 1.0
H H14 6 0.1197 0.6260 0.3979 1.0
H H15 6 0.1254 0.6504 0.8044 1.0
H H16 6 0.1281 0.6776 0.4914 1.0
H H17 6 0.1291 0.8183 0.6522 1.0
H H18 6 0.1309 0.4347 0.3541 1.0
H H19 6 0.1337 0.8094 0.7419 1.0
H H20 6 0.1344 0.5325 0.1507 1.0
H H21 6 0.1534 0.7662 0.5768 1.0
H H22 6 0.1551 0.4368 0.2478 1.0
H H23 6 0.1701 0.4058 0.8701 1.0
H H24 6 0.1704 0.7335 0.8965 1.0
H H25 6 0.1708 0.5747 0.3029 1.0
H H26 6 0.1786 0.3696 0.3833 1.0
H H27 6 0.1882 0.7538 0.7112 1.0
H H28 6 0.1937 0.5330 0.0805 1.0
H H29 6 0.2065 0.4547 0.5080 1.0
H H30 6 0.2153 0.5721 0.4924 1.0
H H31 6 0.2196 0.5298 0.9578 1.0
H H32 6 0.2258 0.4679 0.6171 1.0
H H33 6 0.2392 0.5347 0.2151 1.0
H H34 6 0.2410 0.6614 0.0968 1.0
H H35 6 0.2917 0.6024 0.8717 1.0
H H36 6 0.2918 0.6634 0.3238 1.0
C C37 6 0.0328 0.5530 0.5352 1.0
C C38 6 0.0376 0.2996 0.0114 1.0
C C39 6 0.0405 0.3814 0.5626 1.0
C C40 6 0.0454 0.5671 0.9579 1.0
C C41 6 0.0562 0.6369 0.3887 1.0
C C42 6 0.0733 0.3942 0.7693 1.0
C C43 6 0.0820 0.5719 0.7964 1.0
C C44 6 0.0880 0.5194 0.9212 1.0
C C45 6 0.0937 0.5451 0.1271 1.0
C C46 6 0.0940 0.6742 0.5199 1.0
C C47 6 0.1086 0.5024 0.5463 1.0
C C48 6 0.1177 0.6127 0.0508 1.0
C C49 6 0.1288 0.7753 0.7136 1.0
C C50 6 0.1408 0.3667 0.3557 1.0
C C51 6 0.1422 0.2878 0.0137 1.0
C C52 6 0.1435 0.5142 0.7828 1.0
C C53 6 0.1528 0.7835 0.9849 1.0
C C54 6 0.1560 0.6733 0.9765 1.0
C C55 6 0.1634 0.4946 0.5031 1.0
C C56 6 0.1706 0.5896 0.0887 1.0
C C57 6 0.1888 0.7544 0.5508 1.0
C C58 6 0.1989 0.5830 0.5803 1.0
C C59 6 0.2149 0.5692 0.9313 1.0
C C60 6 0.2352 0.4854 0.2391 1.0
C C61 6 0.2527 0.6283 0.2964 1.0
C C62 6 0.2548 0.6944 0.9439 1.0
C C63 6 0.2615 0.7237 0.2664 1.0
C C64 6 0.2668 0.7077 0.5643 1.0
Cl Cl65 6 0.1137 0.5793 0.6273 1.0
O O66 6 0.0152 0.3578 0.0336 1.0
O O67 6 0.0282 0.6119 0.0500 1.0
O O68 6 0.0317 0.2652 0.3539 1.0
O O69 6 0.1036 0.8168 0.9618 1.0
O O70 6 0.1816 0.6782 0.2319 1.0
O O71 6 0.1883 0.6413 0.0167 1.0
O O72 6 0.2483 0.5626 0.7829 1.0
]
|
[0.208,0.384,0.152,0.18,0.127,0.266,0.095,0.266,0.211,0.233,0.233,0.484,0.43,0.332,0.332,0.319,0.28,0.428,0.127,0.255,1.0,0.87,0.708,0.576,0.494,0.472,0.468,0.467,0.461,0.443,0.44,0.408,0.383,0.376,0.368,0.349,0.343,0.339,0.336,0.333]
|
COD
|
2013408
|
C13H11N3O2
|
data_[H88C104N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [17.5017]
_cell_length_b [17.5017]
_cell_length_c [7.7186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [H11C13N3O2]
_chemical_formula_sum '[H88 C104 N24 O16]'
_cell_volume [2364.2805]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0111 0.7300 0.1519 1
H H1 8 0.0302 0.7805 0.7944 1
H H2 8 0.0324 0.4102 0.5511 1
H H3 8 0.0374 0.4149 0.1109 1
H H4 8 0.0554 0.9363 0.3543 1
H H5 8 0.0587 0.2884 0.6422 1
H H6 8 0.1044 0.3251 0.2653 1
H H7 8 0.1108 0.1648 0.5214 1
H H8 8 0.1204 0.6830 0.2791 1
H H9 8 0.1566 0.7891 0.9075 1
H H10 8 0.1980 0.2643 0.9481 1
C C11 8 0.0040 0.6176 0.6124 1
C C12 8 0.0115 0.3101 0.6672 1
C C13 8 0.0242 0.8375 0.2409 1
C C14 8 0.0415 0.7310 0.7583 1
C C15 8 0.0423 0.7618 0.2176 1
C C16 8 0.0691 0.8854 0.3388 1
C C17 8 0.0739 0.5865 0.6491 1
C C18 8 0.1076 0.7342 0.2937 1
C C19 8 0.1119 0.6990 0.7970 1
C C20 8 0.1265 0.3723 0.2410 1
C C21 8 0.1339 0.8571 0.4128 1
C C22 8 0.1548 0.7806 0.3915 1
C C23 8 0.2245 0.7494 0.4643 1
N N24 8 0.0450 0.1328 0.1586 1
N N25 8 0.1648 0.7414 0.8888 1
N N26 8 0.2085 0.2709 0.4493 1
O O27 8 0.0640 0.0671 0.1878 1
O O28 8 0.0821 0.1749 0.0649 1
]
|
[0.219,0.204,0.112,0.302,0.24,0.343,0.266,0.212,0.203,0.328,0.311,0.212,0.219,0.159,0.536,0.204,0.34,0.286,0.428,0.978,1.0,0.985,0.858,0.637,0.623,0.573,0.491,0.451,0.435,0.407,0.402,0.383,0.34,0.338,0.334,0.307,0.259,0.256,0.246,0.221]
|
COD
|
2015034
|
C38H50Cl4N2O8Sn4
|
data_[Sn8H100C76N4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0875]
_cell_length_b [9.7613]
_cell_length_c [20.5128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H25C19N(ClO2)2]
_chemical_formula_sum '[Sn8 H100 C76 N4 Cl8 O16]'
_cell_volume [2380.7442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.3859 0.0365 0.9146 1.0
Sn Sn1 4 0.4940 0.2490 0.1020 1.0
H H2 4 0.0124 0.7243 0.8700 1.0
H H3 4 0.0257 0.0369 0.9026 1.0
H H4 4 0.0313 0.1598 0.5362 1.0
H H5 4 0.0321 0.0852 0.2518 1.0
H H6 4 0.0519 0.1140 0.7438 1.0
H H7 4 0.1211 0.2067 0.9932 1.0
H H8 4 0.1737 0.5509 0.1492 1.0
H H9 4 0.1789 0.5324 0.3608 1.0
H H10 4 0.1864 0.1693 0.3632 1.0
H H11 4 0.2017 0.6384 0.2617 1.0
H H12 4 0.2219 0.0504 0.9372 1.0
H H13 4 0.2307 0.0598 0.7147 1.0
H H14 4 0.2541 0.6045 0.4411 1.0
H H15 4 0.2583 0.6562 0.0435 1.0
H H16 4 0.2726 0.7202 0.2365 1.0
H H17 4 0.3027 0.5211 0.1901 1.0
H H18 4 0.3457 0.2291 0.3447 1.0
H H19 4 0.3511 0.5665 0.8472 1.0
H H20 4 0.3540 0.2235 0.1462 1.0
H H21 4 0.3548 0.6419 0.9160 1.0
H H22 4 0.4282 0.1898 0.8297 1.0
H H23 4 0.4438 0.5285 0.9326 1.0
H H24 4 0.4601 0.1990 0.7116 1.0
H H25 4 0.4628 0.1413 0.2043 1.0
H H26 4 0.4743 0.2343 0.4085 1.0
C C27 4 0.0087 0.7275 0.0004 1.0
C C28 4 0.0096 0.5788 0.8014 1.0
C C29 4 0.0115 0.5917 0.5809 1.0
C C30 4 0.0451 0.1924 0.9735 1.0
C C31 4 0.0482 0.6448 0.8693 1.0
C C32 4 0.0599 0.0394 0.2984 1.0
C C33 4 0.1224 0.7469 0.0284 1.0
C C34 4 0.1239 0.5740 0.6103 1.0
C C35 4 0.1411 0.5958 0.9385 1.0
C C36 4 0.1523 0.0893 0.3653 1.0
C C37 4 0.1793 0.6516 0.5842 1.0
C C38 4 0.1958 0.0228 0.4358 1.0
C C39 4 0.2404 0.5202 0.4133 1.0
C C40 4 0.2409 0.5270 0.1973 1.0
C C41 4 0.2648 0.6322 0.2552 1.0
C C42 4 0.3014 0.0743 0.5053 1.0
C C43 4 0.3995 0.6017 0.8985 1.0
C C44 4 0.4121 0.2151 0.8680 1.0
C C45 4 0.4347 0.2255 0.1761 1.0
N N46 4 0.1830 0.6661 0.0071 1.0
Cl Cl47 4 0.1956 0.0516 0.1798 1.0
Cl Cl48 4 0.3208 0.6283 0.6222 1.0
O O49 4 0.3362 0.1925 0.4988 1.0
O O50 4 0.3538 0.0063 0.5648 1.0
O O51 4 0.3642 0.6049 0.3280 1.0
O O52 4 0.4791 0.0917 0.0331 1.0
]
|
[0.303,0.434,0.225,0.214,0.261,0.228,0.391,0.631,0.303,0.507,0.67,0.283,0.554,0.77,0.547,0.457,0.455,0.58,0.455,0.55,1.0,0.89,0.778,0.758,0.665,0.596,0.558,0.557,0.542,0.503,0.491,0.476,0.474,0.472,0.465,0.464,0.454,0.447,0.422,0.419]
|
COD
|
2006081
|
C9H20NO4P
|
data_[P4H80C36N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4680]
_cell_length_b [9.7780]
_cell_length_c [15.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH20C9NO4]
_chemical_formula_sum '[P4 H80 C36 N4 O16]'
_cell_volume [1257.9820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1262 0.4463 0.6895 1
H H1 4 0.0038 0.5502 0.3002 1
H H2 4 0.0046 0.2630 0.9560 1
H H3 4 0.0173 0.1780 0.6503 1
H H4 4 0.0188 0.8886 0.3259 1
H H5 4 0.0366 0.2490 0.5512 1
H H6 4 0.0403 0.5326 0.1257 1
H H7 4 0.0539 0.2734 0.3308 1
H H8 4 0.0829 0.4589 0.4358 1
H H9 4 0.0887 0.1645 0.8226 1
H H10 4 0.1049 0.1450 0.0119 1
H H11 4 0.1278 0.3850 0.1010 1
H H12 4 0.1304 0.0205 0.5496 1
H H13 4 0.1659 0.8339 0.7226 1
H H14 4 0.1712 0.6370 0.3138 1
H H15 4 0.1890 0.0465 0.8785 1
H H16 4 0.2010 0.2594 0.9508 1
H H17 4 0.2183 0.2353 0.3857 1
H H18 4 0.2229 0.8702 0.0303 1
H H19 4 0.2261 0.5251 0.9120 1
H H20 4 0.2422 0.9412 0.1294 1
C C21 4 0.0792 0.4427 0.1515 1
C C22 4 0.0889 0.1100 0.8793 1
C C23 4 0.1013 0.2111 0.6060 1
C C24 4 0.1044 0.1998 0.9543 1
C C25 4 0.1267 0.5400 0.3056 1
C C26 4 0.1617 0.4498 0.3852 1
C C27 4 0.1663 0.3082 0.3440 1
C C28 4 0.1954 0.0983 0.5774 1
C C29 4 0.1993 0.4643 0.2257 1
N N30 4 0.2401 0.6659 0.7656 1
O O31 4 0.0146 0.4148 0.7605 1
O O32 4 0.0511 0.5279 0.6116 1
O O33 4 0.1997 0.3182 0.6420 1
O O34 4 0.2432 0.2215 0.2059 1
]
|
[0.129,0.254,0.154,0.201,0.305,0.281,0.249,0.133,0.47,0.26,0.309,0.547,0.201,0.455,0.267,0.373,0.455,0.164,0.242,0.174,1.0,0.849,0.793,0.64,0.622,0.621,0.592,0.507,0.447,0.423,0.416,0.408,0.405,0.4,0.396,0.393,0.388,0.387,0.38,0.371]
|
COD
|
2241715
|
C14H12N6O2S2Zn
|
data_[Zn8H96C112S16N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [19.1926]
_cell_length_b [36.3044]
_cell_length_c [5.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [ZnH12C14S2(N3O)2]
_chemical_formula_sum '[Zn8 H96 C112 S16 N48 O16]'
_cell_volume [3688.0345]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.0000 0.0013 1.0
H H1 16 0.0205 0.1037 0.6011 1.0
H H2 16 0.0209 0.3745 0.4367 1.0
H H3 16 0.0552 0.0604 0.3063 1.0
H H4 16 0.0719 0.1803 0.7536 1.0
H H5 16 0.0785 0.3505 0.5479 1.0
H H6 16 0.1116 0.2234 0.4664 1.0
C C7 16 0.0072 0.0622 0.3489 1.0
C C8 16 0.0131 0.4119 0.0240 1.0
C C9 16 0.0829 0.4087 0.0870 1.0
C C10 16 0.1058 0.4575 0.7958 1.0
C C11 16 0.1093 0.3808 0.2711 1.0
C C12 16 0.1188 0.2801 0.9852 1.0
C C13 16 0.1203 0.1820 0.7173 1.0
S S14 16 0.0499 0.2954 0.8497 1.0
N N15 16 0.0379 0.4606 0.7367 1.0
N N16 16 0.0646 0.3670 0.4372 1.0
N N17 16 0.0809 0.0186 0.8298 1.0
O O18 16 0.0790 0.1211 0.0153 1.0
]
|
[0.394,0.696,0.711,0.579,0.596,0.875,0.893,0.616,0.835,0.801,0.425,0.599,0.394,0.791,0.83,0.963,0.926,0.875,0.935,0.988,1.0,0.916,0.882,0.709,0.659,0.523,0.513,0.438,0.431,0.428,0.42,0.416,0.369,0.344,0.336,0.277,0.276,0.27,0.247,0.236]
|
COD
|
2014580
|
C22H26O12
|
data_[H104C88O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.9500]
_cell_length_b [8.0360]
_cell_length_c [20.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H13C11O6]
_chemical_formula_sum '[H104 C88 O48]'
_cell_volume [2126.6905]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0019 0.9909 0.8638 1.0
H H1 4 0.0098 0.3202 0.1773 1.0
H H2 4 0.0311 0.6201 0.0284 0.5
H H3 4 0.0656 0.7653 0.0477 1.0
H H4 4 0.0658 0.6384 0.8881 1.0
H H5 4 0.0667 0.2463 0.9314 0.5
H H6 4 0.0826 0.0736 0.7644 1.0
H H7 4 0.0885 0.7356 0.2694 1.0
H H8 4 0.0943 0.0446 0.0003 1.0
H H9 4 0.0994 0.9035 0.6282 1.0
H H10 4 0.1045 0.9565 0.3811 1.0
H H11 4 0.1078 0.7304 0.5364 1.0
H H12 4 0.1092 0.0506 0.2343 1.0
H H13 4 0.1097 0.2280 0.0677 1.0
H H14 4 0.1123 0.6264 0.0636 0.5
H H15 4 0.1193 0.7671 0.7822 1.0
H H16 4 0.1317 0.1787 0.5692 1.0
H H17 4 0.1325 0.1415 0.8955 0.5
H H18 4 0.1348 0.7347 0.1986 1.0
H H19 4 0.1374 0.5006 0.7457 1.0
H H20 4 0.1448 0.3293 0.6540 1.0
H H21 4 0.1484 0.6246 0.3602 1.0
H H22 4 0.1713 0.5274 0.0972 0.5
H H23 4 0.1906 0.5514 0.9420 1.0
H H24 4 0.2000 0.9826 0.1448 1.0
H H25 4 0.2027 0.7394 0.9268 1.0
H H26 4 0.2079 0.7176 0.2595 1.0
H H27 4 0.2116 0.0079 0.9050 0.5
H H28 4 0.2299 0.4786 0.1459 1.0
C C29 4 0.0072 0.1047 0.1250 1.0
C C30 4 0.0094 0.2050 0.1883 1.0
C C31 4 0.1063 0.1200 0.0864 1.0
C C32 4 0.1081 0.1670 0.2258 1.0
C C33 4 0.1094 0.7870 0.6331 1.0
C C34 4 0.1141 0.6840 0.5790 1.0
C C35 4 0.1172 0.1620 0.3478 1.0
C C36 4 0.1196 0.7160 0.6952 1.0
C C37 4 0.1200 0.2570 0.2907 1.0
C C38 4 0.1249 0.2380 0.4099 1.0
C C39 4 0.1256 0.1400 0.4698 1.0
C C40 4 0.1279 0.5130 0.5861 1.0
C C41 4 0.1296 0.4299 0.2968 1.0
C C42 4 0.1301 0.2360 0.5286 1.0
C C43 4 0.1319 0.5470 0.7031 1.0
C C44 4 0.1322 0.4020 0.5290 1.0
C C45 4 0.1342 0.4090 0.4125 1.0
C C46 4 0.1362 0.4460 0.6487 1.0
C C47 4 0.1390 0.5080 0.3571 1.0
C C48 4 0.1413 0.6900 0.2419 1.0
C C49 4 0.1990 0.0940 0.1295 1.0
C C50 4 0.1993 0.6310 0.9082 1.0
O O51 4 0.0552 0.6697 0.0600 1.0
O O52 4 0.0783 0.1544 0.9155 1.0
O O53 4 0.0801 0.1730 0.7734 1.0
O O54 4 0.1084 0.9955 0.3441 1.0
O O55 4 0.1086 0.9996 0.0352 1.0
O O56 4 0.1150 0.8215 0.7484 1.0
O O57 4 0.1177 0.6230 0.8659 1.0
O O58 4 0.1212 0.9852 0.4681 1.0
O O59 4 0.1305 0.5128 0.2394 1.0
O O60 4 0.1354 0.4906 0.4715 1.0
O O61 4 0.1956 0.2055 0.1843 1.0
O O62 4 0.2312 0.5262 0.1104 1.0
]
|
[0.765,0.949,0.383,0.959,0.981,0.934,0.946,0.877,0.99,0.96,0.839,0.881,0.785,0.963,0.859,0.923,0.834,0.867,0.84,0.728,1.0,0.895,0.878,0.871,0.864,0.864,0.859,0.841,0.838,0.833,0.827,0.824,0.821,0.819,0.81,0.802,0.796,0.793,0.792,0.79]
|
COD
|
2225693
|
C24H48Cl2Li2O20
|
data_[Li4H96C48Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7395]
_cell_length_b [14.1924]
_cell_length_c [15.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH24C12ClO10]
_chemical_formula_sum '[Li4 H96 C48 Cl4 O40]'
_cell_volume [1669.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1036 0.5281 0.2925 1.0
H H1 4 0.0103 0.6158 0.8608 1.0
H H2 4 0.0256 0.7236 0.7452 1.0
H H3 4 0.0280 0.6878 0.4886 1.0
H H4 4 0.0564 0.6304 0.0624 1.0
H H5 4 0.1261 0.5267 0.0900 1.0
H H6 4 0.1366 0.6503 0.6942 1.0
H H7 4 0.1499 0.7182 0.4148 1.0
H H8 4 0.1670 0.0636 0.9840 1.0
H H9 4 0.1794 0.0223 0.4230 1.0
H H10 4 0.1849 0.1112 0.3586 1.0
H H11 4 0.2075 0.1703 0.1070 1.0
H H12 4 0.2113 0.6291 0.8450 1.0
H H13 4 0.2275 0.0808 0.1710 1.0
H H14 4 0.2586 0.1501 0.7117 1.0
H H15 4 0.2919 0.2173 0.7966 1.0
H H16 4 0.3248 0.5802 0.4553 1.0
H H17 4 0.3363 0.6622 0.5277 1.0
H H18 4 0.3572 0.0569 0.0368 1.0
H H19 4 0.3585 0.6557 0.1329 1.0
H H20 4 0.3719 0.6792 0.2360 1.0
H H21 4 0.3909 0.0063 0.6641 1.0
H H22 4 0.4315 0.0963 0.8787 1.0
H H23 4 0.4484 0.0498 0.2849 1.0
H H24 4 0.4778 0.6058 0.7105 1.0
C C25 4 0.0433 0.6558 0.7335 1.0
C C26 4 0.0620 0.5820 0.1092 1.0
C C27 4 0.0971 0.6059 0.8185 1.0
C C28 4 0.1074 0.6637 0.4469 1.0
C C29 4 0.1181 0.0542 0.3712 1.0
C C30 4 0.1713 0.1041 0.1139 1.0
C C31 4 0.2320 0.0459 0.0409 1.0
C C32 4 0.2582 0.6148 0.4970 1.0
C C33 4 0.2697 0.1516 0.7769 1.0
C C34 4 0.3315 0.6319 0.1909 1.0
C C35 4 0.4132 0.0883 0.8140 1.0
C C36 4 0.4243 0.5405 0.2108 1.0
Cl Cl37 4 0.4259 0.1813 0.5363 1.0
O O38 4 0.0143 0.6004 0.3854 1.0
O O39 4 0.1071 0.5083 0.7961 1.0
O O40 4 0.1157 0.1160 0.8093 1.0
O O41 4 0.1446 0.6188 0.1899 1.0
O O42 4 0.2023 0.5503 0.5598 1.0
O O43 4 0.2649 0.1383 0.5555 1.0
O O44 4 0.3722 0.5094 0.2933 1.0
O O45 4 0.3898 0.2432 0.4625 1.0
O O46 4 0.4538 0.6102 0.9843 1.0
O O47 4 0.4985 0.2336 0.6122 1.0
]
|
[0.262,0.302,0.257,0.28,0.269,0.232,0.279,0.191,0.44,0.562,0.556,0.832,0.334,0.19,0.189,0.164,0.647,0.397,0.266,0.633,1.0,0.591,0.449,0.405,0.346,0.331,0.295,0.255,0.223,0.207,0.191,0.191,0.182,0.175,0.171,0.164,0.16,0.155,0.147,0.145]
|
COD
|
2104702
|
C20H26Cl2CuN6O14
|
data_[Cu2H52C40N12Cl4O28.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1247]
_cell_length_b [13.1767]
_cell_length_c [17.2946]
_cell_angle_alpha [107.7323]
_cell_angle_beta [96.0184]
_cell_angle_gamma [103.5657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH26C20N6(ClO7)2]
_chemical_formula_sum '[Cu2 H52 C40 N12 Cl4 O28.0]'
_cell_volume [1475.8362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3572 0.5737 0.2633 1.0
H H1 2 0.0046 0.8900 0.8589 1.0
H H2 2 0.0160 0.5840 0.9466 1.0
H H3 2 0.0484 0.4687 0.6623 1.0
H H4 2 0.0501 0.6857 0.5639 1.0
H H5 2 0.0765 0.5658 0.5556 1.0
H H6 2 0.0782 0.7788 0.9348 1.0
H H7 2 0.1166 0.0935 0.7037 1.0
H H8 2 0.1495 0.3018 0.7912 1.0
H H9 2 0.1507 0.7916 0.4045 1.0
H H10 2 0.1775 0.6762 0.1216 1.0
H H11 2 0.2101 0.0891 0.9866 1.0
H H12 2 0.2126 0.1929 0.2684 1.0
H H13 2 0.2277 0.8468 0.7201 1.0
H H14 2 0.2567 0.9698 0.6182 1.0
H H15 2 0.2589 0.6628 0.5548 1.0
H H16 2 0.2595 0.2866 0.9557 1.0
H H17 2 0.3466 0.3712 0.5531 1.0
H H18 2 0.3781 0.8051 0.7699 1.0
H H19 2 0.3860 0.0887 0.0520 1.0
H H20 2 0.3883 0.5571 0.8617 1.0
H H21 2 0.4155 0.8205 0.6840 1.0
H H22 2 0.4160 0.0807 0.9601 1.0
H H23 2 0.4233 0.3727 0.3835 1.0
H H24 2 0.4419 0.9645 0.4160 1.0
H H25 2 0.4434 0.2534 0.9202 1.0
H H26 2 0.4763 0.3694 0.9925 1.0
C C27 2 0.0113 0.2534 0.1167 1.0
C C28 2 0.0541 0.1880 0.1619 1.0
C C29 2 0.0700 0.4423 0.1055 1.0
C C30 2 0.1021 0.3664 0.1483 1.0
C C31 2 0.1409 0.6458 0.5782 1.0
C C32 2 0.1820 0.2369 0.2370 1.0
C C33 2 0.1971 0.6810 0.6695 1.0
C C34 2 0.2208 0.7492 0.3703 1.0
C C35 2 0.2393 0.1196 0.6893 1.0
C C36 2 0.2651 0.3503 0.2661 1.0
C C37 2 0.2699 0.3187 0.7725 1.0
C C38 2 0.3147 0.7984 0.7148 1.0
C C39 2 0.3224 0.0471 0.6389 1.0
C C40 2 0.3393 0.2319 0.7185 1.0
C C41 2 0.3530 0.1132 0.0055 1.0
C C42 2 0.3985 0.4096 0.3458 1.0
C C43 2 0.3988 0.2912 0.9699 1.0
C C44 2 0.4086 0.8021 0.3518 1.0
C C45 2 0.4248 0.2372 0.0327 1.0
C C46 2 0.4997 0.0855 0.6183 1.0
N N47 2 0.1571 0.6445 0.3386 1.0
N N48 2 0.1605 0.5442 0.1399 1.0
N N49 2 0.2271 0.4140 0.2216 1.0
N N50 2 0.3793 0.4186 0.7935 1.0
N N51 2 0.4799 0.5122 0.3627 1.0
N N52 2 0.4880 0.7309 0.3028 1.0
Cl Cl53 2 0.2197 0.1524 0.4536 0.5
Cl Cl54 2 0.2375 0.1492 0.4535 0.5
Cl Cl55 2 0.1861 0.8977 0.1602 0.4
Cl Cl56 2 0.2073 0.8941 0.1455 0.2
Cl Cl57 2 0.2456 0.8989 0.1581 0.4
O O58 2 0.0070 0.8410 0.1338 0.2
O O59 2 0.0163 0.3992 0.6413 1.0
O O60 2 0.0216 0.9302 0.1600 0.4
O O61 2 0.0770 0.1576 0.3917 0.5
O O62 2 0.1200 0.9685 0.2012 0.4
O O63 2 0.1211 0.6091 0.0944 1.0
O O64 2 0.1271 0.8526 0.0748 0.4
O O65 2 0.1420 0.1760 0.3895 0.5
O O66 2 0.1564 0.6179 0.7078 1.0
O O67 2 0.1590 0.0328 0.4416 0.5
O O68 2 0.1698 0.8190 0.1996 0.4
O O69 2 0.1830 0.0429 0.4567 0.5
O O70 2 0.1940 0.2120 0.5316 0.5
O O71 2 0.2077 0.8359 0.0702 0.4
O O72 2 0.2170 0.2290 0.5332 0.5
O O73 2 0.2434 0.8187 0.1965 0.4
O O74 2 0.2600 0.9210 0.0789 0.2
O O75 2 0.2620 0.0011 0.2191 0.2
O O76 2 0.3052 0.4944 0.8449 1.0
O O77 2 0.3312 0.8292 0.1701 0.2
O O78 2 0.3580 0.9946 0.1860 0.4
O O79 2 0.3954 0.4390 0.5614 1.0
O O80 2 0.4102 0.1859 0.4336 0.5
O O81 2 0.4310 0.9600 0.1701 0.4
O O82 2 0.4450 0.1756 0.4587 0.5
O O83 2 0.4991 0.2908 0.1036 1.0
]
|
[0.259,0.237,0.397,0.319,0.273,0.186,0.314,0.275,0.167,0.38,0.314,0.288,0.254,0.458,0.251,0.459,0.474,0.403,0.461,0.441,1.0,0.92,0.87,0.777,0.735,0.717,0.666,0.645,0.628,0.585,0.542,0.519,0.519,0.518,0.514,0.5,0.485,0.466,0.46,0.449]
|
COD
|
2244121
|
La2O24Sr9W4
|
data_[Sr35.9992La8.0008W16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6365]
_cell_length_b [11.6365]
_cell_length_c [16.3040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Sr35.9992La8.0008W16O96]
_chemical_formula_sum '[Sr35.9992 La8.0008 W16 O96]'
_cell_volume [2207.6942]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 0.985
La La1 4 0.0000 0.0000 0.5000 0.015
Sr Sr2 8 0.0000 0.0000 0.2596 0.948
La La3 8 0.0000 0.0000 0.2596 0.052
Sr Sr4 16 0.2066 0.2365 0.4886 0.8913
La La5 16 0.2066 0.2365 0.4886 0.1087
Sr Sr6 16 0.0246 0.7088 0.3408 0.6384
La La7 16 0.0246 0.7088 0.3408 0.3616
W W8 8 0.0000 0.2500 0.1250 1.0
W W9 8 0.0000 0.2500 0.6250 1.0
O O10 16 0.0101 0.2766 0.7408 1.0
O O11 16 0.0795 0.8286 0.0373 1.0
O O12 16 0.0989 0.1215 0.1496 1.0
O O13 16 0.1059 0.3151 0.0493 1.0
O O14 16 0.1179 0.6383 0.6196 1.0
O O15 16 0.1185 0.3675 0.6058 1.0
]
|
[0.749,0.854,0.422,0.902,0.753,0.902,0.714,0.402,0.554,0.815,0.847,0.763,0.753,0.753,0.405,0.343,0.422,0.926,0.538,0.763,1.0,0.885,0.845,0.638,0.443,0.336,0.241,0.199,0.167,0.166,0.164,0.14,0.132,0.13,0.117,0.116,0.114,0.106,0.093,0.09]
|
COD
|
2230822
|
C6H16NO12Sm
|
data_[Sm4H64C24N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6711]
_cell_length_b [11.7849]
_cell_length_c [14.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmH16C6NO12]
_chemical_formula_sum '[Sm4 H64 C24 N4 O48]'
_cell_volume [1386.2996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.3832 0.0164 0.6696 1.0
H H1 4 0.0420 0.2370 0.0580 1.0
H H2 4 0.0988 0.2187 0.3731 1.0
H H3 4 0.1013 0.2139 0.2651 1.0
H H4 4 0.1053 0.0962 0.7631 1.0
H H5 4 0.1060 0.7420 0.0240 1.0
H H6 4 0.1133 0.0890 0.8666 1.0
H H7 4 0.1240 0.5580 0.4830 1.0
H H8 4 0.1392 0.5450 0.7687 1.0
H H9 4 0.1433 0.6579 0.7126 1.0
H H10 4 0.1514 0.6621 0.8243 1.0
H H11 4 0.2070 0.0210 0.0570 1.0
H H12 4 0.2545 0.2414 0.8744 1.0
H H13 4 0.3060 0.6730 0.4660 1.0
H H14 4 0.3920 0.5330 0.3790 1.0
H H15 4 0.4260 0.7170 0.4620 1.0
H H16 4 0.4560 0.0680 0.8970 1.0
C C17 4 0.0168 0.5001 0.9541 1.0
C C18 4 0.1056 0.6231 0.7555 1.0
C C19 4 0.1372 0.2443 0.8315 1.0
C C20 4 0.4042 0.2095 0.2051 1.0
C C21 4 0.4172 0.7464 0.7173 1.0
C C22 4 0.4950 0.5652 0.0004 1.0
N N23 4 0.0716 0.1293 0.8040 1.0
O O24 4 0.0543 0.7184 0.4682 1.0
O O25 4 0.1088 0.0153 0.6428 1.0
O O26 4 0.1585 0.0124 0.4772 1.0
O O27 4 0.1638 0.0053 0.9899 1.0
O O28 4 0.2964 0.2168 0.6565 1.0
O O29 4 0.3063 0.6799 0.1732 1.0
O O30 4 0.3844 0.1045 0.1986 1.0
O O31 4 0.3864 0.6577 0.4661 1.0
O O32 4 0.3916 0.0245 0.8470 1.0
O O33 4 0.3978 0.6424 0.7047 1.0
O O34 4 0.4670 0.6081 0.0676 1.0
O O35 4 0.4828 0.1183 0.5657 1.0
]
|
[0.358,0.605,0.177,0.359,0.383,0.401,0.496,0.283,0.419,0.416,0.376,0.167,0.164,0.249,0.337,0.494,0.413,0.103,0.483,0.241,1.0,0.927,0.857,0.806,0.802,0.795,0.764,0.752,0.75,0.734,0.682,0.648,0.634,0.609,0.607,0.599,0.586,0.585,0.567,0.565]
|
COD
|
2203510
|
C30H21NO3
|
data_[H42C60N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9022]
_cell_length_b [11.9197]
_cell_length_c [12.0382]
_cell_angle_alpha [84.4440]
_cell_angle_beta [84.6490]
_cell_angle_gamma [84.1760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C30NO3]
_chemical_formula_sum '[H42 C60 N2 O6]'
_cell_volume [1118.7552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0110 0.1891 0.0540 1.0
H H1 2 0.0255 0.3910 0.0398 1.0
H H2 2 0.0334 0.8716 0.8269 1.0
H H3 2 0.0540 0.4278 0.7350 1.0
H H4 2 0.0543 0.1758 0.4188 1.0
H H5 2 0.0713 0.2431 0.6926 1.0
H H6 2 0.0721 0.5604 0.8523 1.0
H H7 2 0.1391 0.8704 0.2396 1.0
H H8 2 0.1498 0.0172 0.5346 1.0
H H9 2 0.1606 0.7744 0.8770 1.0
H H10 2 0.2014 0.6620 0.4769 1.0
H H11 2 0.2221 0.6604 0.6673 1.0
H H12 2 0.2436 0.0952 0.8483 1.0
H H13 2 0.2681 0.4464 0.0737 1.0
H H14 2 0.2877 0.3755 0.5814 1.0
H H15 2 0.3590 0.9419 0.9622 1.0
H H16 2 0.3652 0.1429 0.6736 1.0
H H17 2 0.3711 0.7976 0.1308 1.0
H H18 2 0.3852 0.9016 0.4837 1.0
H H19 2 0.3893 0.6137 0.0854 1.0
H H20 2 0.4414 0.6447 0.3547 1.0
C C21 2 0.0221 0.7279 0.2625 1.0
C C22 2 0.0299 0.3952 0.1196 1.0
C C23 2 0.0326 0.6171 0.2371 1.0
C C24 2 0.0424 0.8008 0.8722 1.0
C C25 2 0.1471 0.7954 0.2226 1.0
C C26 2 0.1507 0.1296 0.3959 1.0
C C27 2 0.1700 0.5714 0.1706 1.0
C C28 2 0.1910 0.4491 0.1423 1.0
C C29 2 0.2095 0.0331 0.4655 1.0
C C30 2 0.2170 0.2492 0.2033 1.0
C C31 2 0.2175 0.3810 0.3551 1.0
C C32 2 0.2386 0.1531 0.2946 1.0
C C33 2 0.2744 0.3646 0.2321 1.0
C C34 2 0.2846 0.7521 0.1574 1.0
C C35 2 0.2958 0.6416 0.1308 1.0
C C36 2 0.3083 0.6543 0.5046 1.0
C C37 2 0.3195 0.6536 0.6179 1.0
C C38 2 0.3405 0.0518 0.8212 1.0
C C39 2 0.3421 0.2041 0.1047 1.0
C C40 2 0.3497 0.9631 0.4350 1.0
C C41 2 0.3727 0.3682 0.4172 1.0
C C42 2 0.3802 0.0784 0.2615 1.0
C C43 2 0.3848 0.3680 0.5317 1.0
C C44 2 0.4080 0.9589 0.8900 1.0
C C45 2 0.4129 0.0802 0.7159 1.0
C C46 2 0.4414 0.9837 0.3299 1.0
C C47 2 0.4515 0.1060 0.1526 1.0
C C48 2 0.4531 0.6438 0.4310 1.0
C C49 2 0.4698 0.3655 0.2278 1.0
C C50 2 0.4818 0.6424 0.6560 1.0
N N51 2 0.0421 0.2819 0.1781 1.0
O O52 2 0.0731 0.4000 0.3951 1.0
O O53 2 0.3395 0.2410 0.0077 1.0
O O54 2 0.4355 0.6256 0.8559 1.0
]
|
[0.156,0.36,0.242,0.251,0.27,0.257,0.205,0.144,0.248,0.3,0.144,0.271,0.423,0.273,0.336,0.192,0.291,0.122,0.226,0.292,1.0,0.984,0.745,0.704,0.602,0.601,0.512,0.483,0.471,0.425,0.418,0.399,0.376,0.37,0.361,0.337,0.324,0.323,0.322,0.313]
|
COD
|
2231774
|
C20H20O3S
|
data_[H80C80S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2999]
_cell_length_b [15.0010]
_cell_length_c [17.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C20SO3]
_chemical_formula_sum '[H80 C80 S4 O12]'
_cell_volume [1675.7659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0346 0.5590 0.4095 1.0
H H1 4 0.0380 0.1504 0.5506 1.0
H H2 4 0.0504 0.6399 0.7438 1.0
H H3 4 0.0897 0.2426 0.4106 1.0
H H4 4 0.0949 0.6299 0.1502 1.0
H H5 4 0.0977 0.2182 0.2438 1.0
H H6 4 0.1012 0.0010 0.4277 1.0
H H7 4 0.1019 0.5309 0.5914 1.0
H H8 4 0.1147 0.0348 0.1624 1.0
H H9 4 0.1400 0.0148 0.7235 1.0
H H10 4 0.1745 0.7339 0.4269 1.0
H H11 4 0.1833 0.5908 0.0728 1.0
H H12 4 0.2124 0.2260 0.5343 1.0
H H13 4 0.2193 0.0619 0.3675 1.0
H H14 4 0.2754 0.7171 0.6531 1.0
H H15 4 0.3148 0.0610 0.5170 1.0
H H16 4 0.3694 0.6693 0.8355 1.0
H H17 4 0.4021 0.1336 0.4589 1.0
H H18 4 0.4289 0.1258 0.8613 1.0
H H19 4 0.4779 0.0285 0.6769 1.0
C C20 4 0.0056 0.7083 0.0561 1.0
C C21 4 0.0605 0.6199 0.0960 1.0
C C22 4 0.0885 0.1463 0.7377 1.0
C C23 4 0.1001 0.0316 0.1073 1.0
C C24 4 0.1282 0.1765 0.5117 1.0
C C25 4 0.1391 0.0630 0.4145 1.0
C C26 4 0.1760 0.2302 0.7308 1.0
C C27 4 0.1957 0.7341 0.5418 1.0
C C28 4 0.2011 0.0722 0.7182 1.0
C C29 4 0.2550 0.7129 0.4696 1.0
C C30 4 0.2724 0.1059 0.4784 1.0
C C31 4 0.2785 0.0797 0.0735 1.0
C C32 4 0.3165 0.7015 0.6038 1.0
C C33 4 0.3793 0.2380 0.7046 1.0
C C34 4 0.4017 0.0802 0.6909 1.0
C C35 4 0.4352 0.6602 0.4605 1.0
C C36 4 0.4473 0.1275 0.1026 1.0
C C37 4 0.4540 0.1288 0.9763 1.0
C C38 4 0.4919 0.6481 0.5962 1.0
C C39 4 0.4923 0.1633 0.6836 1.0
S S40 4 0.4945 0.1556 0.1960 1.0
O O41 4 0.2800 0.6650 0.2923 1.0
O O42 4 0.2815 0.0786 0.9970 1.0
O O43 4 0.3805 0.0956 0.2424 1.0
]
|
[0.232,0.257,0.252,0.263,0.189,0.222,0.307,0.342,0.206,0.268,0.131,0.314,0.285,0.156,0.515,0.486,0.352,0.274,0.177,0.572,1.0,0.858,0.811,0.713,0.601,0.592,0.546,0.543,0.486,0.473,0.4,0.384,0.383,0.379,0.359,0.327,0.316,0.314,0.267,0.261]
|
COD
|
2019039
|
Co6Li2Sn20Tm
|
data_[Li8Tm4Co24Sn80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.5371]
_cell_length_b [13.5371]
_cell_length_c [13.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Tm(Co3Sn10)2]
_chemical_formula_sum '[Li8 Tm4 Co24 Sn80]'
_cell_volume [2480.7152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Co Co2 24 0.0000 0.0000 0.2546 1.0
Sn Sn3 48 0.0000 0.1729 0.1729 1.0
Sn Sn4 32 0.0895 0.0895 0.5895 0.33
Sn Sn5 32 0.1344 0.1344 0.3656 0.67
]
|
[0.382,0.806,0.957,0.602,0.891,0.576,0.656,0.661,0.94,0.806,0.493,0.957,0.903,0.576,0.936,0.417,0.801,0.903,0.292,0.806,1.0,0.512,0.449,0.268,0.201,0.184,0.152,0.089,0.078,0.062,0.055,0.05,0.047,0.036,0.032,0.029,0.028,0.028,0.026,0.024]
|
COD
|
2240901
|
C34H28FeP2S2
|
data_[Fe4P8H112C136S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7451]
_cell_length_b [21.2453]
_cell_length_c [15.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP2H28(C17S)2]
_chemical_formula_sum '[Fe4 P8 H112 C136 S8]'
_cell_volume [2857.3231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3426 0.2308 0.1751 1.0
P P1 4 0.1032 0.1439 0.6288 1.0
P P2 4 0.3499 0.6332 0.3285 1.0
H H3 4 0.0051 0.6214 0.5246 1.0
H H4 4 0.0388 0.2156 0.1903 1.0
H H5 4 0.0390 0.1746 0.4106 1.0
H H6 4 0.0829 0.5393 0.9283 1.0
H H7 4 0.1093 0.6999 0.7618 1.0
H H8 4 0.1126 0.0218 0.2650 1.0
H H9 4 0.1137 0.5421 0.3231 1.0
H H10 4 0.1380 0.7287 0.9453 1.0
H H11 4 0.1535 0.6905 0.6157 1.0
H H12 4 0.1802 0.1254 0.1262 1.0
H H13 4 0.1889 0.0880 0.3812 1.0
H H14 4 0.1934 0.0645 0.9215 1.0
H H15 4 0.1949 0.6928 0.1731 1.0
H H16 4 0.2401 0.0740 0.7759 1.0
H H17 4 0.2945 0.5803 0.6979 1.0
H H18 4 0.3070 0.5327 0.5628 1.0
H H19 4 0.3140 0.2429 0.8460 1.0
H H20 4 0.3221 0.2113 0.5172 1.0
H H21 4 0.3320 0.5255 0.9951 1.0
H H22 4 0.3530 0.1702 0.0196 1.0
H H23 4 0.3720 0.7205 0.8326 1.0
H H24 4 0.3850 0.7140 0.0158 1.0
H H25 4 0.4056 0.1483 0.3070 1.0
H H26 4 0.4110 0.5493 0.1893 1.0
H H27 4 0.4356 0.5404 0.8211 1.0
H H28 4 0.4509 0.1627 0.7604 1.0
H H29 4 0.4584 0.0573 0.0515 1.0
H H30 4 0.4826 0.6126 0.0385 1.0
C C31 4 0.0063 0.1472 0.3639 1.0
C C32 4 0.0144 0.1259 0.9163 1.0
C C33 4 0.0475 0.6724 0.7246 1.0
C C34 4 0.0508 0.0570 0.2770 1.0
C C35 4 0.0703 0.1379 0.7428 1.0
C C36 4 0.0743 0.6666 0.6379 1.0
C C37 4 0.0842 0.5687 0.2748 1.0
C C38 4 0.0874 0.6355 0.9286 1.0
C C39 4 0.0959 0.0961 0.3459 1.0
C C40 4 0.1113 0.2192 0.1487 1.0
C C41 4 0.1318 0.6584 0.1865 1.0
C C42 4 0.1318 0.0919 0.8841 1.0
C C43 4 0.1447 0.5749 0.9448 1.0
C C44 4 0.1599 0.0976 0.7976 1.0
C C45 4 0.1606 0.2235 0.6108 1.0
C C46 4 0.1770 0.6873 0.9554 1.0
C C47 4 0.1773 0.6194 0.2565 1.0
C C48 4 0.1905 0.1687 0.1126 1.0
C C49 4 0.2702 0.2399 0.5515 1.0
C C50 4 0.2876 0.1938 0.0529 1.0
C C51 4 0.2922 0.5667 0.9852 1.0
C C52 4 0.3241 0.6786 0.9970 1.0
C C53 4 0.3569 0.5441 0.6933 1.0
C C54 4 0.3636 0.5157 0.6130 1.0
C C55 4 0.3816 0.6184 0.0110 1.0
C C56 4 0.3871 0.2480 0.3061 1.0
C C57 4 0.4368 0.7394 0.7941 1.0
C C58 4 0.4383 0.1871 0.2843 1.0
C C59 4 0.4402 0.5203 0.7665 1.0
C C60 4 0.4515 0.6945 0.2782 1.0
C C61 4 0.4534 0.0377 0.1064 1.0
C C62 4 0.4638 0.2071 0.7581 1.0
C C63 4 0.4641 0.5626 0.3198 1.0
C C64 4 0.4691 0.5331 0.2396 1.0
S S65 4 0.2491 0.0825 0.5926 1.0
S S66 4 0.3044 0.6511 0.4472 1.0
]
|
[0.291,0.112,0.286,0.224,0.302,0.245,0.313,0.248,0.446,0.245,0.214,0.546,0.515,0.146,0.356,0.573,0.353,0.507,0.483,0.5,1.0,0.917,0.913,0.771,0.764,0.736,0.689,0.659,0.651,0.644,0.502,0.502,0.497,0.489,0.482,0.468,0.465,0.461,0.459,0.444]
|
COD
|
2208955
|
C40H58CoN4O6
|
data_[Co4H224C160N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.1920]
_cell_length_b [9.1150]
_cell_length_c [22.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH56C40N4O5]
_chemical_formula_sum '[Co4 H224 C160 N16 O20]'
_cell_volume [3861.8607]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.0000 1.0
H H1 8 0.0142 0.4400 0.3743 1.0
H H2 8 0.0250 0.3410 0.7362 1.0
H H3 8 0.0325 0.1717 0.5566 1.0
H H4 8 0.0524 0.1158 0.0477 1.0
H H5 8 0.0560 0.1320 0.6653 1.0
H H6 8 0.0608 0.2490 0.1389 1.0
H H7 8 0.0622 0.3500 0.8987 1.0
H H8 8 0.0747 0.1472 0.8583 1.0
H H9 8 0.0995 0.0719 0.3947 1.0
H H10 8 0.1174 0.1460 0.7253 1.0
H H11 8 0.1232 0.4190 0.2833 1.0
H H12 8 0.1329 0.3260 0.6314 1.0
H H13 8 0.1330 0.0233 0.9994 1.0
H H14 8 0.1422 0.2517 0.2950 1.0
H H15 8 0.1468 0.1478 0.8545 1.0
H H16 8 0.1634 0.3717 0.3962 1.0
H H17 8 0.1722 0.1232 0.5013 1.0
H H18 8 0.1755 0.0361 0.6112 1.0
H H19 8 0.1772 0.0574 0.4049 1.0
H H20 8 0.1864 0.3603 0.2259 1.0
H H21 8 0.1907 0.1334 0.1210 1.0
H H22 8 0.1985 0.4029 0.8737 1.0
H H23 8 0.2146 0.5929 0.2731 1.0
H H24 8 0.2155 0.4978 0.6476 1.0
H H25 8 0.2169 0.0225 0.2248 1.0
H H26 8 0.2326 0.2982 0.4012 1.0
H H27 8 0.2440 0.4810 0.4850 1.0
H H28 8 0.2473 0.2901 0.2901 1.0
C C29 8 0.0185 0.3878 0.4116 1.0
C C30 8 0.0212 0.1928 0.0416 1.0
C C31 8 0.0263 0.2734 0.0963 1.0
C C32 8 0.0290 0.2266 0.5203 1.0
C C33 8 0.0709 0.4273 0.4752 1.0
C C34 8 0.0764 0.3441 0.5309 1.0
C C35 8 0.1069 0.3502 0.9351 1.0
C C36 8 0.1201 0.4565 0.9861 1.0
C C37 8 0.1255 0.1371 0.8845 1.0
C C38 8 0.1307 0.3775 0.5947 1.0
C C39 8 0.1420 0.0128 0.4156 1.0
C C40 8 0.1620 0.3500 0.3042 1.0
C C41 8 0.1683 0.0206 0.4887 1.0
C C42 8 0.1771 0.4339 0.0501 1.0
C C43 8 0.1796 0.4812 0.6047 1.0
C C44 8 0.1982 0.3754 0.3795 1.0
C C45 8 0.2123 0.3679 0.2742 1.0
C C46 8 0.2125 0.0370 0.1314 1.0
C C47 8 0.2350 0.5227 0.3961 1.0
C C48 8 0.2492 0.4846 0.7931 1.0
N N49 8 0.1520 0.2537 0.9353 1.0
N N50 8 0.2356 0.0495 0.0295 1.0
O O51 8 0.0733 0.1624 0.7050 1.0
O O52 8 0.2271 0.3377 0.0638 1.0
O O53 4 0.0000 0.3865 0.7500 1.0
]
|
[0.098,0.623,0.462,0.642,0.698,0.19,0.492,0.169,0.747,0.58,0.521,0.764,0.746,0.666,0.331,0.743,0.245,0.802,0.576,0.282,1.0,0.674,0.657,0.553,0.534,0.332,0.314,0.299,0.252,0.241,0.236,0.234,0.232,0.213,0.212,0.211,0.18,0.175,0.161,0.154]
|
COD
|
2235177
|
C32H74P4Pd2
|
data_[P4H74Pd2C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0721]
_cell_length_b [10.5156]
_cell_length_c [11.5351]
_cell_angle_alpha [89.0640]
_cell_angle_beta [67.3070]
_cell_angle_gamma [75.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H37PdC16]
_chemical_formula_sum '[P4 H74 Pd2 C32]'
_cell_volume [978.0560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.4649 0.1500 0.6131 1.0
P P1 2 0.4949 0.2344 0.2721 1.0
H H2 2 0.0171 0.2533 0.7461 1.0
H H3 2 0.0602 0.3038 0.3315 1.0
H H4 2 0.0651 0.8002 0.8796 1.0
H H5 2 0.1065 0.8627 0.4584 1.0
H H6 2 0.1070 0.3404 0.8943 1.0
H H7 2 0.1170 0.4546 0.7034 1.0
H H8 2 0.1452 0.1125 0.7325 1.0
H H9 2 0.1456 0.9101 0.0208 1.0
H H10 2 0.1476 0.1859 0.6094 1.0
H H11 2 0.1526 0.3679 0.3986 1.0
H H12 2 0.1708 0.8697 0.7644 1.0
H H13 2 0.1710 0.2125 0.3963 1.0
H H14 2 0.1889 0.4024 0.1382 1.0
H H15 2 0.1926 0.6672 0.0075 1.0
H H16 2 0.1937 0.9044 0.5432 1.0
H H17 2 0.2023 0.7128 0.7542 1.0
H H18 2 0.2053 0.9731 0.4163 1.0
H H19 2 0.2157 0.1599 0.1370 1.0
H H20 2 0.2370 0.2013 0.8827 1.0
H H21 2 0.2476 0.3874 0.5666 1.0
H H22 2 0.2540 0.6315 0.4504 1.0
H H23 2 0.2572 0.9778 0.9072 1.0
H H24 2 0.2719 0.7374 0.2524 1.0
H H25 2 0.2869 0.4658 0.2005 1.0
H H26 2 0.2983 0.3328 0.8574 1.0
H H27 2 0.3097 0.4445 0.6620 1.0
H H28 2 0.3317 0.0689 0.1981 1.0
H H29 2 0.3344 0.5777 0.8852 1.0
H H30 2 0.3365 0.8919 0.9949 1.0
H H31 2 0.3466 0.6700 0.5324 1.0
H H32 2 0.3762 0.8439 0.2069 1.0
H H33 2 0.3837 0.6484 0.9814 1.0
H H34 2 0.3862 0.3741 0.0703 1.0
H H35 2 0.4130 0.1307 0.0686 1.0
H H36 2 0.4520 0.5854 0.3987 1.0
H H37 2 0.4701 0.6915 0.2000 1.0
H H38 2 0.4790 0.3450 0.3120 1.0
Pd Pd39 2 0.4994 0.9227 0.5891 1.0
C C40 2 0.1300 0.1985 0.6982 1.0
C C41 2 0.1604 0.2900 0.3489 1.0
C C42 2 0.1740 0.7912 0.8113 1.0
C C43 2 0.2025 0.8905 0.4567 1.0
C C44 2 0.2212 0.2872 0.8483 1.0
C C45 2 0.2300 0.4002 0.6554 1.0
C C46 2 0.2544 0.2667 0.7086 1.0
C C47 2 0.2568 0.9002 0.9553 1.0
C C48 2 0.2917 0.3882 0.1519 1.0
C C49 2 0.3038 0.6570 0.9419 1.0
C C50 2 0.3050 0.7772 0.8672 1.0
C C51 2 0.3122 0.2678 0.2244 1.0
C C52 2 0.3187 0.1459 0.1504 1.0
C C53 2 0.3528 0.6562 0.4467 1.0
C C54 2 0.3619 0.7833 0.3819 1.0
C C55 2 0.3708 0.7621 0.2483 1.0
]
|
[0.421,0.332,0.295,0.252,0.287,0.387,0.716,0.515,0.532,0.331,0.282,0.447,0.418,0.541,0.516,0.431,0.37,0.334,0.468,0.566,1.0,0.738,0.719,0.548,0.535,0.489,0.472,0.467,0.448,0.438,0.429,0.426,0.415,0.414,0.407,0.406,0.387,0.377,0.363,0.345]
|
COD
|
4104918
|
KLuO7Ta2
|
data_[K8Lu8Ta16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3847]
_cell_length_b [10.3847]
_cell_length_c [10.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KLuTa2O7]
_chemical_formula_sum '[K8 Lu8 Ta16 O56]'
_cell_volume [1119.9068]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1250 0.1250 0.6250 0.5
Lu Lu1 16 0.1250 0.1250 0.6250 0.5
Ta Ta2 16 0.1250 0.1250 0.1250 1.0
O O3 48 0.0000 0.0000 0.1953 1.0
O O4 8 0.0000 0.0000 0.5000 1.0
]
|
[0.164,0.164,0.384,0.384,0.419,0.419,0.331,0.331,0.687,0.687,0.504,0.504,0.551,0.551,0.384,0.384,0.419,0.419,0.331,0.331,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.5,0.5,0.5,0.5,0.5,0.5]
|
COD
|
2225502
|
C19H14O
|
data_[H56C76O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.1445]
_cell_length_b [7.4298]
_cell_length_c [29.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H14C19O]
_chemical_formula_sum '[H56 C76 O4]'
_cell_volume [1324.5589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0254 0.8645 0.5726 1.0
H H1 4 0.0463 0.6239 0.6245 1.0
H H2 4 0.0557 0.1033 0.6767 1.0
H H3 4 0.0698 0.3678 0.5186 1.0
H H4 4 0.0711 0.7357 0.7605 1.0
H H5 4 0.0971 0.6261 0.9474 1.0
H H6 4 0.0977 0.6046 0.3131 1.0
H H7 4 0.1009 0.8876 0.2505 1.0
H H8 4 0.1035 0.0931 0.3608 1.0
H H9 4 0.1135 0.3890 0.1988 1.0
H H10 4 0.1266 0.1266 0.0003 1.0
H H11 4 0.2274 0.2437 0.7995 1.0
H H12 4 0.2482 0.1041 0.9344 1.0
H H13 4 0.2492 0.5946 0.3861 1.0
C C14 4 0.0128 0.8200 0.5041 1.0
C C15 4 0.0192 0.7457 0.4186 1.0
C C16 4 0.0235 0.6677 0.6943 1.0
C C17 4 0.0263 0.6643 0.3378 1.0
C C18 4 0.0666 0.7527 0.0985 1.0
C C19 4 0.0740 0.6773 0.0153 1.0
C C20 4 0.0795 0.8372 0.1813 1.0
C C21 4 0.1040 0.8173 0.5471 1.0
C C22 4 0.1174 0.6588 0.3814 1.0
C C23 4 0.1188 0.7460 0.4649 1.0
C C24 4 0.1194 0.6753 0.6502 1.0
C C25 4 0.1325 0.7438 0.7305 1.0
C C26 4 0.1652 0.2456 0.8295 1.0
C C27 4 0.1712 0.8320 0.2250 1.0
C C28 4 0.1737 0.6765 0.9727 1.0
C C29 4 0.1755 0.1634 0.9098 1.0
C C30 4 0.1842 0.7558 0.1443 1.0
C C31 4 0.1864 0.7452 0.0540 1.0
C C32 4 0.2347 0.1577 0.3659 1.0
O O33 4 0.1328 0.2424 0.5980 1.0
]
|
[0.328,0.208,0.232,0.794,0.249,0.51,0.219,0.466,0.204,0.531,0.211,0.319,0.534,0.986,0.851,0.498,0.403,0.448,0.135,0.275,1.0,0.659,0.546,0.479,0.466,0.424,0.405,0.398,0.374,0.335,0.3,0.282,0.282,0.257,0.247,0.237,0.222,0.216,0.216,0.216]
|
COD
|
2240902
|
C10H11NO2
|
data_[H88C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2846]
_cell_length_b [13.8914]
_cell_length_c [19.5592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C10NO2]
_chemical_formula_sum '[H88 C80 N8 O16]'
_cell_volume [1707.5552]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0197 0.1189 0.9249 1.0
H H1 4 0.0236 0.6091 0.2113 1.0
H H2 4 0.0327 0.3916 0.8758 1.0
H H3 4 0.0405 0.8544 0.0561 1.0
H H4 4 0.0548 0.6050 0.7493 1.0
H H5 4 0.0630 0.8195 0.3165 1.0
H H6 4 0.0760 0.3112 0.6273 1.0
H H7 4 0.0960 0.0612 0.4800 1.0
H H8 4 0.1092 0.2591 0.8059 1.0
H H9 4 0.1130 0.1996 0.4006 1.0
H H10 4 0.1217 0.2221 0.5419 1.0
H H11 4 0.1270 0.4542 0.5481 1.0
H H12 4 0.1397 0.4599 0.6953 1.0
H H13 4 0.1417 0.9539 0.4034 1.0
H H14 4 0.1665 0.9845 0.8721 1.0
H H15 4 0.1863 0.7108 0.0172 1.0
H H16 4 0.1883 0.2658 0.1047 1.0
H H17 4 0.1992 0.0868 0.6282 1.0
H H18 4 0.2190 0.1774 0.6784 1.0
H H19 4 0.2240 0.0355 0.2172 1.0
H H20 4 0.2280 0.8344 0.5031 1.0
H H21 4 0.2390 0.9350 0.5428 1.0
C C22 4 0.0124 0.1549 0.0662 1.0
C C23 4 0.0392 0.9202 0.1906 1.0
C C24 4 0.0553 0.2337 0.1083 1.0
C C25 4 0.0589 0.5506 0.2338 1.0
C C26 4 0.0744 0.0668 0.9556 1.0
C C27 4 0.0884 0.0067 0.2238 1.0
C C28 4 0.0942 0.7655 0.3446 1.0
C C29 4 0.0952 0.8088 0.0915 1.0
C C30 4 0.1613 0.3791 0.2990 1.0
C C31 4 0.1653 0.3593 0.8800 1.0
C C32 4 0.1750 0.1136 0.0181 1.0
C C33 4 0.1859 0.6094 0.4278 1.0
C C34 4 0.1905 0.5764 0.7563 1.0
C C35 4 0.1995 0.8667 0.1484 1.0
C C36 4 0.2107 0.2808 0.8384 1.0
C C37 4 0.2150 0.2851 0.3318 1.0
C C38 4 0.2337 0.0058 0.9153 1.0
C C39 4 0.2351 0.5236 0.4711 1.0
C C40 4 0.2411 0.4906 0.7240 1.0
C C41 4 0.2462 0.2596 0.5578 1.0
N N42 4 0.0849 0.2538 0.3809 1.0
N N43 4 0.1056 0.5060 0.5238 1.0
O O44 4 0.1091 0.5287 0.9581 1.0
O O45 4 0.1267 0.7624 0.8129 1.0
O O46 4 0.1748 0.3340 0.6023 1.0
O O47 4 0.1955 0.0764 0.4521 1.0
]
|
[0.293,0.261,0.261,0.285,0.315,0.567,0.489,0.335,0.567,0.489,0.335,0.207,0.565,0.326,0.236,0.938,0.164,0.369,0.369,0.229,1.0,0.513,0.467,0.414,0.387,0.375,0.374,0.35,0.346,0.345,0.325,0.318,0.301,0.289,0.273,0.265,0.261,0.25,0.233,0.231]
|
COD
|
1566374
|
C28H16Cl4NiS4
|
data_[Ni2H32C56S8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5487]
_cell_length_b [11.4141]
_cell_length_c [15.0254]
_cell_angle_alpha [107.4860]
_cell_angle_beta [94.7910]
_cell_angle_gamma [111.4230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH16C28(SCl)4]
_chemical_formula_sum '[Ni2 H32 C56 S8 Cl8]'
_cell_volume [1419.1617]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.3517 0.6339 0.5663 1.0
H H1 2 0.0151 0.4000 0.9046 1.0
H H2 2 0.0522 0.3256 0.0552 1.0
H H3 2 0.0830 0.2702 0.6141 1.0
H H4 2 0.1069 0.6187 0.6838 1.0
H H5 2 0.1480 0.6993 0.2462 1.0
H H6 2 0.1591 0.1179 0.6560 1.0
H H7 2 0.2234 0.0476 0.9561 1.0
H H8 2 0.2343 0.4222 0.1982 1.0
H H9 2 0.2681 0.7181 0.8356 1.0
H H10 2 0.2854 0.1577 0.4274 1.0
H H11 2 0.3610 0.0033 0.4667 1.0
H H12 2 0.3944 0.2881 0.9025 1.0
H H13 2 0.4086 0.1458 0.0980 1.0
H H14 2 0.4103 0.4681 0.8537 1.0
H H15 2 0.4794 0.7080 0.3912 1.0
H H16 2 0.4875 0.8837 0.3401 1.0
C C17 2 0.0076 0.1842 0.6070 1.0
C C18 2 0.0334 0.4437 0.8593 1.0
C C19 2 0.0353 0.5525 0.2979 1.0
C C20 2 0.0535 0.0939 0.6316 1.0
C C21 2 0.0569 0.0315 0.3800 1.0
C C22 2 0.0625 0.6152 0.2302 1.0
C C23 2 0.0885 0.5735 0.7283 1.0
C C24 2 0.1232 0.1794 0.9931 1.0
C C25 2 0.1251 0.2894 0.0642 1.0
C C26 2 0.1388 0.6145 0.3936 1.0
C C27 2 0.1474 0.8490 0.4279 1.0
C C28 2 0.1553 0.5661 0.8824 1.0
C C29 2 0.1839 0.6328 0.8181 1.0
C C30 2 0.1954 0.7506 0.4507 1.0
C C31 2 0.2113 0.0700 0.4178 1.0
C C32 2 0.2270 0.1246 0.0052 1.0
C C33 2 0.2336 0.3467 0.1489 1.0
C C34 2 0.2555 0.9781 0.4412 1.0
C C35 2 0.3363 0.1829 0.0897 1.0
C C36 2 0.3427 0.2951 0.1630 1.0
C C37 2 0.4218 0.2903 0.8435 1.0
C C38 2 0.4301 0.3963 0.8139 1.0
C C39 2 0.4541 0.1880 0.7856 1.0
C C40 2 0.4560 0.3544 0.2546 1.0
C C41 2 0.4672 0.3986 0.7265 1.0
C C42 2 0.4672 0.5076 0.6925 1.0
C C43 2 0.4911 0.1876 0.6987 1.0
C C44 2 0.4966 0.2923 0.6689 1.0
S S45 2 0.1944 0.5097 0.4334 1.0
S S46 2 0.3280 0.8072 0.5549 1.0
S S47 2 0.3556 0.4566 0.5820 1.0
S S48 2 0.4898 0.2447 0.3001 1.0
Cl Cl49 2 0.0022 0.1447 0.3477 1.0
Cl Cl50 2 0.0120 0.8913 0.1146 1.0
Cl Cl51 2 0.2766 0.6400 0.9953 1.0
Cl Cl52 2 0.4477 0.0552 0.8219 1.0
]
|
[0.323,0.275,0.253,0.472,0.489,0.467,0.251,0.481,0.299,0.184,0.462,0.471,0.504,0.516,0.485,0.523,0.612,0.213,0.463,0.565,1.0,0.789,0.761,0.665,0.62,0.618,0.609,0.605,0.583,0.576,0.547,0.539,0.519,0.494,0.466,0.445,0.439,0.421,0.409,0.375]
|
COD
|
2011456
|
C24H39FeO9
|
data_[Fe4H156C96O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5980]
_cell_length_b [16.0560]
_cell_length_c [18.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH39(C8O3)3]
_chemical_formula_sum '[Fe4 H156 C96 O36]'
_cell_volume [2740.9866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.4409 0.7341 0.1349 1.0
H H1 4 0.0121 0.1051 0.2006 1.0
H H2 4 0.0198 0.7434 0.1334 1.0
H H3 4 0.0245 0.7453 0.5011 1.0
H H4 4 0.0342 0.1608 0.5068 1.0
H H5 4 0.0396 0.5177 0.6283 1.0
H H6 4 0.0533 0.1252 0.6726 1.0
H H7 4 0.0614 0.1549 0.3810 1.0
H H8 4 0.0856 0.1672 0.1566 1.0
H H9 4 0.0945 0.5190 0.1411 1.0
H H10 4 0.0978 0.1116 0.7614 1.0
H H11 4 0.1011 0.0423 0.0775 1.0
H H12 4 0.1137 0.1356 0.9583 1.0
H H13 4 0.1155 0.5415 0.2268 1.0
H H14 4 0.1216 0.2298 0.5660 1.0
H H15 4 0.1343 0.2318 0.3521 1.0
H H16 4 0.1452 0.7316 0.2830 1.0
H H17 4 0.1529 0.1595 0.2461 1.0
H H18 4 0.1532 0.5821 0.9498 1.0
H H19 4 0.1654 0.5834 0.4659 1.0
H H20 4 0.1769 0.5219 0.7682 1.0
H H21 4 0.1852 0.1780 0.7287 1.0
H H22 4 0.1952 0.5370 0.6177 1.0
H H23 4 0.2252 0.6796 0.7935 1.0
H H24 4 0.2376 0.5049 0.9992 1.0
H H25 4 0.2388 0.5678 0.1909 1.0
H H26 4 0.2565 0.1588 0.9364 1.0
H H27 4 0.2639 0.0856 0.6140 1.0
H H28 4 0.2644 0.1597 0.0226 1.0
H H29 4 0.2735 0.5315 0.9251 1.0
H H30 4 0.2775 0.7481 0.8587 1.0
H H31 4 0.2900 0.6059 0.4297 1.0
H H32 4 0.2925 0.5175 0.4693 1.0
H H33 4 0.3122 0.0405 0.3031 1.0
H H34 4 0.3286 0.5358 0.7517 1.0
H H35 4 0.3831 0.1320 0.6825 1.0
H H36 4 0.4027 0.0353 0.6674 1.0
H H37 4 0.4811 0.6744 0.3637 1.0
H H38 4 0.4887 0.6028 0.9466 1.0
H H39 4 0.4893 0.5111 0.5798 1.0
C C40 4 0.0637 0.2195 0.5133 1.0
C C41 4 0.0762 0.2154 0.3840 1.0
C C42 4 0.1052 0.1290 0.1993 1.0
C C43 4 0.1285 0.0072 0.1226 1.0
C C44 4 0.1355 0.1238 0.7201 1.0
C C45 4 0.1566 0.2398 0.4636 1.0
C C46 4 0.1664 0.5251 0.1916 1.0
C C47 4 0.2016 0.1709 0.9708 1.0
C C48 4 0.2055 0.0600 0.1911 1.0
C C49 4 0.2396 0.7393 0.8042 1.0
C C50 4 0.2442 0.0567 0.7163 1.0
C C51 4 0.2472 0.5521 0.9681 1.0
C C52 4 0.2605 0.0061 0.2594 1.0
C C53 4 0.2698 0.5769 0.4710 1.0
C C54 4 0.3310 0.0794 0.6656 1.0
C C55 4 0.3478 0.7273 0.2695 1.0
C C56 4 0.3637 0.6131 0.5447 1.0
C C57 4 0.3655 0.6097 0.0141 1.0
C C58 4 0.3994 0.1820 0.4685 1.0
C C59 4 0.4287 0.1472 0.2179 1.0
C C60 4 0.4360 0.0950 0.8346 1.0
C C61 4 0.4674 0.6823 0.3119 1.0
C C62 4 0.4736 0.5661 0.5943 1.0
C C63 4 0.4841 0.6279 0.9915 1.0
O O64 4 0.2885 0.1857 0.4968 1.0
O O65 4 0.3151 0.7421 0.1977 1.0
O O66 4 0.3292 0.0968 0.1708 1.0
O O67 4 0.3328 0.6879 0.5575 1.0
O O68 4 0.3432 0.6404 0.0729 1.0
O O69 4 0.3455 0.0374 0.7927 1.0
O O70 4 0.3946 0.2232 0.4115 1.0
O O71 4 0.4243 0.1598 0.2833 1.0
O O72 4 0.4390 0.1677 0.8094 1.0
]
|
[0.257,0.255,0.478,0.224,0.46,0.469,0.122,0.215,0.441,0.126,0.429,0.243,0.218,0.189,0.468,0.57,0.468,0.226,0.496,0.499,1.0,0.997,0.666,0.505,0.492,0.377,0.377,0.376,0.342,0.334,0.326,0.308,0.308,0.299,0.289,0.28,0.262,0.261,0.261,0.251]
|
COD
|
2241999
|
C24H29NO4
|
data_[H116C96N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1468]
_cell_length_b [20.3402]
_cell_length_c [12.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H29C24NO4]
_chemical_formula_sum '[H116 C96 N4 O16]'
_cell_volume [1991.0590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0091 0.1256 0.7667 1.0
H H1 8 0.0119 0.6871 0.8403 1.0
H H2 8 0.0361 0.6971 0.4097 1.0
H H3 8 0.0462 0.1938 0.0325 1.0
H H4 8 0.1112 0.5363 0.6672 1.0
H H5 8 0.1330 0.5178 0.9207 1.0
H H6 8 0.1387 0.0926 0.1172 1.0
H H7 8 0.1398 0.5188 0.3197 1.0
H H8 8 0.1489 0.2115 0.3610 1.0
H H9 8 0.1568 0.6100 0.0354 1.0
H H10 8 0.1626 0.0867 0.7161 1.0
H H11 8 0.1833 0.1285 0.8281 1.0
H H12 8 0.2049 0.6853 0.1722 1.0
H H13 8 0.2488 0.1355 0.2011 1.0
H H14 4 0.0136 0.7500 0.6141 1.0
C C15 8 0.0192 0.5512 0.6256 1.0
C C16 8 0.0331 0.6059 0.5559 1.0
C C17 8 0.0834 0.1909 0.5745 1.0
C C18 8 0.0848 0.1918 0.1106 1.0
C C19 8 0.1022 0.1289 0.5049 1.0
C C20 8 0.1282 0.1265 0.7557 1.0
C C21 8 0.1301 0.0187 0.3666 1.0
C C22 8 0.1744 0.1869 0.6873 1.0
C C23 8 0.1991 0.1345 0.1259 1.0
C C24 8 0.2348 0.5402 0.9263 1.0
C C25 8 0.2498 0.5952 0.9947 1.0
C C26 4 0.1033 0.2500 0.3953 1.0
C C27 4 0.1367 0.2500 0.7494 1.0
N N28 4 0.1428 0.2500 0.5143 1.0
O O29 8 0.1762 0.6401 0.5424 1.0
O O30 4 0.0743 0.2500 0.8410 1.0
O O31 4 0.1727 0.2500 0.1379 1.0
]
|
[0.256,0.167,0.13,0.385,0.345,0.097,0.686,0.164,0.348,0.226,0.287,0.8,0.366,0.627,0.251,0.437,0.417,0.805,0.345,0.803,1.0,0.581,0.458,0.422,0.332,0.322,0.285,0.263,0.25,0.239,0.215,0.202,0.189,0.164,0.163,0.163,0.157,0.138,0.135,0.134]
|
COD
|
2242904
|
C18H19FN2O
|
data_[H76C72N8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.2525]
_cell_length_b [7.0785]
_cell_length_c [11.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18N2OF]
_chemical_formula_sum '[H76 C72 N8 O4 F4]'
_cell_volume [1433.5941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0205 0.6728 0.6561 1.0
H H1 4 0.0358 0.1819 0.1638 1.0
H H2 4 0.0632 0.5012 0.4970 1.0
H H3 4 0.0637 0.5129 0.8560 1.0
H H4 4 0.0772 0.6995 0.0949 1.0
H H5 4 0.1029 0.2216 0.6086 1.0
H H6 4 0.1070 0.6831 0.3093 1.0
H H7 4 0.1327 0.2378 0.8237 1.0
H H8 4 0.1479 0.5382 0.9195 1.0
H H9 4 0.1820 0.6467 0.5060 1.0
H H10 4 0.1918 0.0784 0.0127 1.0
H H11 4 0.2081 0.6562 0.1967 1.0
H H12 4 0.2348 0.2382 0.2126 1.0
H H13 4 0.2359 0.7427 0.8234 1.0
H H14 4 0.2516 0.1140 0.3331 1.0
H H15 4 0.3310 0.0193 0.7888 1.0
H H16 4 0.4062 0.1526 0.4763 1.0
H H17 4 0.4526 0.0365 0.8918 1.0
H H18 4 0.4715 0.6647 0.9205 1.0
C C19 4 0.0729 0.6855 0.6436 1.0
C C20 4 0.0881 0.1658 0.1516 1.0
C C21 4 0.0958 0.5124 0.5766 1.0
C C22 4 0.1155 0.5267 0.8408 1.0
C C23 4 0.1226 0.7041 0.7656 1.0
C C24 4 0.1378 0.1468 0.2743 1.0
C C25 4 0.1769 0.5336 0.5561 1.0
C C26 4 0.2034 0.7286 0.7450 1.0
C C27 4 0.2193 0.1252 0.2544 1.0
C C28 4 0.2274 0.5532 0.6776 1.0
C C29 4 0.3054 0.5755 0.6523 1.0
C C30 4 0.3603 0.0834 0.6249 1.0
C C31 4 0.3713 0.0485 0.7472 1.0
C C32 4 0.4164 0.1276 0.5603 1.0
C C33 4 0.4227 0.5993 0.6869 1.0
C C34 4 0.4432 0.0574 0.8072 1.0
C C35 4 0.4886 0.1345 0.6216 1.0
C C36 4 0.4979 0.5973 0.7558 1.0
N N37 4 0.3272 0.5975 0.5493 1.0
N N38 4 0.4049 0.6139 0.5727 1.0
O O39 4 0.3630 0.5751 0.7457 1.0
F F40 4 0.2898 0.0714 0.5637 1.0
]
|
[0.239,0.177,0.109,0.193,0.177,0.178,0.342,0.177,0.573,0.263,0.438,0.26,0.943,0.773,0.397,0.3,0.371,0.482,0.226,0.301,1.0,0.511,0.484,0.47,0.444,0.348,0.33,0.328,0.324,0.289,0.271,0.244,0.244,0.189,0.178,0.161,0.158,0.157,0.154,0.149]
|
COD
|
2218888
|
C19H27NO
|
data_[H108C76N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8516]
_cell_length_b [10.4560]
_cell_length_c [16.0957]
_cell_angle_alpha [101.0580]
_cell_angle_beta [92.8330]
_cell_angle_gamma [96.5270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C19NO]
_chemical_formula_sum '[H108 C76 N4 O4]'
_cell_volume [1612.3421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0085 0.5368 0.2456 1.0
H H1 2 0.0252 0.2925 0.5074 1.0
H H2 2 0.0278 0.2422 0.3613 1.0
H H3 2 0.0288 0.1820 0.1033 1.0
H H4 2 0.0313 0.5166 0.0687 1.0
H H5 2 0.0458 0.7397 0.9552 1.0
H H6 2 0.0475 0.0253 0.7728 1.0
H H7 2 0.0654 0.3811 0.8106 1.0
H H8 2 0.0720 0.7158 0.7781 1.0
H H9 2 0.0885 0.9778 0.3791 1.0
H H10 2 0.0929 0.5295 0.6607 1.0
H H11 2 0.1037 0.1805 0.9035 1.0
H H12 2 0.1309 0.7858 0.2991 1.0
H H13 2 0.1389 0.0398 0.9084 1.0
H H14 2 0.1418 0.1516 0.7616 1.0
H H15 2 0.1496 0.5768 0.1390 1.0
H H16 2 0.1548 0.3225 0.6465 1.0
H H17 2 0.1614 0.0096 0.1045 1.0
H H18 2 0.1678 0.3714 0.1715 1.0
H H19 2 0.1695 0.0371 0.5168 1.0
H H20 2 0.1796 0.3592 0.0735 1.0
H H21 2 0.1893 0.7755 0.8489 1.0
H H22 2 0.1920 0.6054 0.9577 1.0
H H23 2 0.1930 0.7981 0.1304 1.0
H H24 2 0.1980 0.0148 0.2012 1.0
H H25 2 0.2315 0.5861 0.6281 1.0
H H26 2 0.2317 0.2677 0.2980 1.0
H H27 2 0.2391 0.4728 0.9139 1.0
H H28 2 0.2507 0.6425 0.3551 1.0
H H29 2 0.2940 0.8407 0.0655 1.0
H H30 2 0.3137 0.2095 0.9763 1.0
H H31 2 0.3202 0.6384 0.7603 1.0
H H32 2 0.3307 0.6982 0.5021 1.0
H H33 2 0.3322 0.1888 0.1592 1.0
H H34 2 0.3380 0.8311 0.6354 1.0
H H35 2 0.3399 0.2454 0.8878 1.0
H H36 2 0.3596 0.1661 0.7539 1.0
H H37 2 0.3644 0.8431 0.2387 1.0
H H38 2 0.3681 0.9879 0.9064 1.0
H H39 2 0.3892 0.0898 0.0870 1.0
H H40 2 0.3917 0.0987 0.6182 1.0
H H41 2 0.3990 0.7061 0.8997 1.0
H H42 2 0.4142 0.6563 0.9850 1.0
H H43 2 0.4157 0.4169 0.0949 1.0
H H44 2 0.4205 0.7546 0.1615 1.0
H H45 2 0.4315 0.4019 0.5272 1.0
H H46 2 0.4334 0.3471 0.3806 1.0
H H47 2 0.4426 0.0989 0.2634 1.0
H H48 2 0.4488 0.8513 0.7949 1.0
H H49 2 0.4585 0.5690 0.2264 1.0
H H50 2 0.4814 0.4601 0.9104 1.0
H H51 2 0.4865 0.4267 0.2341 1.0
H H52 2 0.4876 0.0976 0.9456 1.0
H H53 2 0.4996 0.0109 0.6457 1.0
C C54 2 0.0036 0.7344 0.8987 1.0
C C55 2 0.0347 0.4660 0.8103 1.0
C C56 2 0.0710 0.5099 0.1238 1.0
C C57 2 0.1075 0.3040 0.4822 1.0
C C58 2 0.1090 0.2734 0.3946 1.0
C C59 2 0.1108 0.7086 0.8333 1.0
C C60 2 0.1179 0.3742 0.1186 1.0
C C61 2 0.1381 0.0742 0.7867 1.0
C C62 2 0.1383 0.9221 0.4033 1.0
C C63 2 0.1595 0.5718 0.8269 1.0
C C64 2 0.1631 0.8072 0.3560 1.0
C C65 2 0.1640 0.1158 0.8834 1.0
C C66 2 0.1856 0.9565 0.4855 1.0
C C67 2 0.1908 0.5256 0.6614 1.0
C C68 2 0.2220 0.3859 0.6280 1.0
C C69 2 0.2283 0.3518 0.5326 1.0
C C70 2 0.2307 0.2891 0.3568 1.0
C C71 2 0.2331 0.9996 0.1454 1.0
C C72 2 0.2343 0.7211 0.3890 1.0
C C73 2 0.2407 0.5647 0.9108 1.0
C C74 2 0.2569 0.8760 0.5247 1.0
C C75 2 0.2575 0.5567 0.7532 1.0
C C76 2 0.2713 0.8598 0.1242 1.0
C C77 2 0.2832 0.7548 0.4773 1.0
C C78 2 0.3024 0.9073 0.6191 1.0
C C79 2 0.3115 0.1737 0.9159 1.0
C C80 2 0.3504 0.3689 0.4942 1.0
C C81 2 0.3514 0.3367 0.4062 1.0
C C82 2 0.3578 0.1009 0.1439 1.0
C C83 2 0.3745 0.0735 0.7439 1.0
C C84 2 0.3906 0.6283 0.9245 1.0
C C85 2 0.3936 0.8408 0.1819 1.0
C C86 2 0.4061 0.0310 0.6501 1.0
C C87 2 0.4144 0.0725 0.9008 1.0
C C88 2 0.4734 0.0835 0.2065 1.0
C C89 2 0.4803 0.0548 0.8138 1.0
C C90 2 0.4824 0.4982 0.7903 1.0
C C91 2 0.4927 0.5390 0.8868 1.0
N N92 2 0.2415 0.9922 0.7518 1.0
N N93 2 0.3410 0.4474 0.7576 1.0
O O94 2 0.1859 0.9361 0.6640 1.0
O O95 2 0.3545 0.3846 0.6683 1.0
]
|
[0.225,0.208,0.207,0.238,0.279,0.324,0.215,0.187,0.207,0.251,0.202,0.445,0.114,0.286,0.349,0.207,0.505,0.193,0.264,0.302,1.0,0.843,0.76,0.384,0.327,0.274,0.264,0.263,0.262,0.252,0.246,0.243,0.235,0.23,0.228,0.213,0.213,0.202,0.185,0.183]
|
COD
|
2242488
|
C55H51Cl8IrOP4
|
data_[P16H204Ir4C220Cl32O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3477]
_cell_length_b [24.7472]
_cell_length_c [22.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4H51IrC55Cl8O]
_chemical_formula_sum '[P16 H204 Ir4 C220 Cl32 O4]'
_cell_volume [5807.0505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0458 0.1421 0.1469 1.0
P P1 4 0.2487 0.1720 0.2897 1.0
P P2 4 0.4201 0.1756 0.1514 1.0
P P3 4 0.4995 0.1569 0.2973 1.0
H H4 4 0.0126 0.1327 0.4070 1.0
H H5 4 0.0129 0.6934 0.6918 1.0
H H6 4 0.0291 0.5803 0.4775 1.0
H H7 4 0.0352 0.2464 0.6038 1.0
H H8 4 0.0414 0.1448 0.2507 1.0
H H9 4 0.0565 0.1229 0.7692 1.0
H H10 4 0.0626 0.5201 0.6822 1.0
H H11 4 0.0669 0.2206 0.3172 1.0
H H12 4 0.0948 0.5671 0.3205 1.0
H H13 4 0.1088 0.6766 0.9308 1.0
H H14 4 0.1234 0.0945 0.2528 1.0
H H15 4 0.1290 0.7295 0.6014 1.0
H H16 4 0.1551 0.5053 0.5315 1.0
H H17 4 0.1609 0.1229 0.4559 1.0
H H18 4 0.1775 0.5503 0.1938 1.0
H H19 4 0.1864 0.5090 0.1424 1.0
H H20 4 0.2010 0.5122 0.6961 1.0
H H21 4 0.2042 0.1375 0.7373 1.0
H H22 4 0.2080 0.2193 0.1370 1.0
H H23 4 0.2083 0.6642 0.5620 1.0
H H24 4 0.2089 0.6552 0.3829 1.0
H H25 4 0.2104 0.5756 0.9766 1.0
H H26 4 0.2198 0.0089 0.8743 1.0
Ir Ir27 4 0.2257 0.1574 0.1394 1.0
H H28 4 0.2438 0.0412 0.9783 1.0
H H29 4 0.2476 0.6950 0.1592 1.0
H H30 4 0.2681 0.0120 0.5160 1.0
H H31 4 0.2713 0.6830 0.7802 1.0
H H32 4 0.2936 0.2231 0.7509 1.0
H H33 4 0.3063 0.2193 0.6393 1.0
H H34 4 0.3067 0.6472 0.0545 1.0
H H35 4 0.3074 0.6912 0.9470 1.0
H H36 4 0.3148 0.0700 0.3560 1.0
H H37 4 0.3183 0.2051 0.0083 1.0
H H38 4 0.3249 0.1709 0.9142 1.0
H H39 4 0.3438 0.7283 0.3043 1.0
H H40 4 0.3555 0.2225 0.4284 1.0
H H41 4 0.3580 0.7240 0.4242 1.0
H H42 4 0.3783 0.6510 0.2549 1.0
H H43 4 0.3825 0.1316 0.6669 1.0
H H44 4 0.4057 0.6141 0.7908 1.0
H H45 4 0.4075 0.6742 0.5777 1.0
H H46 4 0.4218 0.0388 0.4703 1.0
H H47 4 0.4272 0.5574 0.4613 1.0
H H48 4 0.4311 0.0288 0.6306 1.0
H H49 4 0.4326 0.5911 0.3654 1.0
H H50 4 0.4512 0.0971 0.9295 1.0
H H51 4 0.4622 0.1895 0.5432 1.0
H H52 4 0.4678 0.0431 0.2918 1.0
H H53 4 0.4687 0.2485 0.8615 1.0
H H54 4 0.4727 0.6008 0.2783 1.0
H H55 4 0.4980 0.0979 0.5638 1.0
C C56 4 0.0436 0.7475 0.4003 1.0
C C57 4 0.0484 0.1997 0.7962 1.0
C C58 4 0.0490 0.5815 0.3934 1.0
C C59 4 0.0675 0.5624 0.4563 1.0
C C60 4 0.0696 0.6971 0.3843 1.0
C C61 4 0.0855 0.1361 0.4553 1.0
C C62 4 0.0896 0.1577 0.7728 1.0
C C63 4 0.0967 0.2493 0.3022 1.0
C C64 4 0.1053 0.1327 0.2403 1.0
C C65 4 0.1062 0.5545 0.3631 1.0
C C66 4 0.1303 0.7109 0.9222 1.0
C C67 4 0.1311 0.1583 0.0399 1.0
C C68 4 0.1418 0.5173 0.4883 1.0
C C69 4 0.1467 0.5370 0.7031 1.0
C C70 4 0.1787 0.1663 0.7547 1.0
C C71 4 0.1804 0.5090 0.3950 1.0
C C72 4 0.1810 0.5119 0.1845 1.0
C C73 4 0.1884 0.6891 0.3933 1.0
C C74 4 0.1892 0.2400 0.2861 1.0
C C75 4 0.1959 0.0097 0.9572 1.0
C C76 4 0.2110 0.7336 0.6090 1.0
C C77 4 0.2309 0.2173 0.7620 1.0
C C78 4 0.2475 0.7194 0.9313 1.0
C C79 4 0.2577 0.6949 0.5853 1.0
C C80 4 0.2740 0.5689 0.0237 1.0
C C81 4 0.2770 0.7303 0.4173 1.0
C C82 4 0.2818 0.7216 0.1438 1.0
C C83 4 0.3097 0.5170 0.0470 1.0
C C84 4 0.3244 0.1498 0.3800 1.0
C C85 4 0.3323 0.6115 0.0701 1.0
C C86 4 0.3370 0.1623 0.2527 1.0
C C87 4 0.3447 0.0946 0.3935 1.0
C C88 4 0.3567 0.6907 0.7955 1.0
C C89 4 0.3688 0.1852 0.4365 1.0
C C90 4 0.3695 0.1748 0.0148 1.0
C C91 4 0.3735 0.1547 0.9587 1.0
C C92 4 0.3761 0.7004 0.5952 1.0
C C93 4 0.3929 0.2124 0.6567 1.0
C C94 4 0.4000 0.7436 0.8104 1.0
C C95 4 0.4034 0.7156 0.1562 1.0
C C96 4 0.4059 0.5069 0.1153 1.0
C C97 4 0.4085 0.0761 0.4616 1.0
C C98 4 0.4267 0.6022 0.1384 1.0
C C99 4 0.4328 0.1654 0.5051 1.0
C C100 4 0.4369 0.6496 0.8027 1.0
C C101 4 0.4379 0.1600 0.6728 1.0
C C102 4 0.4409 0.1508 0.0819 1.0
C C103 4 0.4490 0.1109 0.9680 1.0
C C104 4 0.4493 0.7449 0.6310 1.0
C C105 4 0.4534 0.1112 0.5174 1.0
C C106 4 0.4651 0.6398 0.2698 1.0
C C107 4 0.4658 0.5497 0.1616 1.0
C C108 4 0.4732 0.2449 0.1657 1.0
C C109 4 0.4790 0.5872 0.4672 1.0
C C110 4 0.4827 0.6073 0.4099 1.0
Cl Cl111 4 0.0433 0.0194 0.6688 1.0
Cl Cl112 4 0.0600 0.0957 0.5089 1.0
Cl Cl113 4 0.1070 0.2029 0.4776 1.0
Cl Cl114 4 0.1311 0.5916 0.6607 1.0
Cl Cl115 4 0.1451 0.6412 0.2273 1.0
Cl Cl116 4 0.2102 0.5438 0.7924 1.0
Cl Cl117 4 0.2761 0.0592 0.1473 1.0
Cl Cl118 4 0.3172 0.0169 0.7561 1.0
O O119 4 0.0763 0.1610 0.9812 1.0
]
|
[0.291,0.111,0.215,0.273,0.313,0.235,0.221,0.489,0.422,0.291,0.25,0.089,0.485,0.245,0.344,0.423,0.321,0.24,0.186,0.331,1.0,0.834,0.828,0.814,0.808,0.714,0.701,0.651,0.606,0.578,0.541,0.529,0.521,0.471,0.453,0.446,0.444,0.438,0.432,0.426]
|
COD
|
2214758
|
C13H14O3
|
data_[H28C26O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4619]
_cell_length_b [8.4810]
_cell_length_c [8.4929]
_cell_angle_alpha [89.8990]
_cell_angle_beta [85.1110]
_cell_angle_gamma [76.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13O3]
_chemical_formula_sum '[H28 C26 O6]'
_cell_volume [589.3594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0345 0.2624 0.6462 1.0
H H1 2 0.0395 0.7053 0.1780 1.0
H H2 2 0.1440 0.9808 0.1027 1.0
H H3 2 0.1473 0.6401 0.3163 1.0
H H4 2 0.1647 0.9710 0.4960 1.0
H H5 2 0.2296 0.4957 0.0627 1.0
H H6 2 0.3497 0.9443 0.4177 1.0
H H7 2 0.3501 0.0294 0.9288 1.0
H H8 2 0.4113 0.3123 0.7585 1.0
H H9 2 0.4347 0.2389 0.4658 1.0
H H10 2 0.4579 0.7859 0.1352 1.0
H H11 2 0.4646 0.2321 0.2809 1.0
H H12 2 0.4721 0.4013 0.8945 1.0
H H13 2 0.4900 0.3810 0.3761 1.0
C C14 2 0.0156 0.4942 0.7208 1.0
C C15 2 0.0391 0.6612 0.2821 1.0
C C16 2 0.0624 0.2103 0.1868 1.0
C C17 2 0.0866 0.3676 0.1782 1.0
C C18 2 0.1608 0.0850 0.0947 1.0
C C19 2 0.2114 0.7858 0.7411 1.0
C C20 2 0.2121 0.3918 0.0712 1.0
C C21 2 0.2755 0.9218 0.4966 1.0
C C22 2 0.2843 0.1146 0.9906 1.0
C C23 2 0.3123 0.2685 0.9764 1.0
C C24 2 0.3284 0.8178 0.6117 1.0
C C25 2 0.4466 0.3021 0.8633 1.0
C C26 2 0.4994 0.7343 0.6232 1.0
O O27 2 0.0543 0.8296 0.7045 1.0
O O28 2 0.1387 0.5052 0.6434 1.0
O O29 2 0.2486 0.7318 0.8670 1.0
]
|
[0.322,0.291,0.253,0.215,0.265,0.168,0.165,0.27,0.183,0.269,0.371,0.353,0.529,0.24,0.399,0.259,0.241,0.388,0.424,0.12,1.0,0.629,0.572,0.475,0.362,0.302,0.261,0.259,0.254,0.239,0.227,0.225,0.212,0.209,0.201,0.2,0.199,0.196,0.195,0.191]
|
COD
|
2216583
|
C24H18Cd2Cl4N6
|
data_[Cd2H18C24N6Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8520]
_cell_length_b [8.9710]
_cell_length_c [9.4660]
_cell_angle_alpha [103.2240]
_cell_angle_beta [101.0500]
_cell_angle_gamma [100.6650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH9C12N3Cl2]
_chemical_formula_sum '[Cd2 H18 C24 N6 Cl4]'
_cell_volume [618.5174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2974 0.4865 0.3468 1.0
H H1 2 0.0847 0.0283 0.1354 1.0
H H2 2 0.1080 0.0322 0.3839 1.0
H H3 2 0.1365 0.8130 0.9719 1.0
H H4 2 0.1846 0.8239 0.4650 1.0
H H5 2 0.1866 0.5795 0.8306 1.0
H H6 2 0.2601 0.3274 0.6232 1.0
H H7 2 0.3577 0.0993 0.6217 1.0
H H8 2 0.3947 0.1659 0.0640 1.0
H H9 2 0.4174 0.0161 0.8368 1.0
C C10 2 0.1149 0.9452 0.1698 1.0
C C11 2 0.1290 0.9478 0.3173 1.0
C C12 2 0.1460 0.8174 0.0723 1.0
C C13 2 0.1753 0.8222 0.3652 1.0
C C14 2 0.1916 0.6968 0.1288 1.0
C C15 2 0.2319 0.5567 0.0373 1.0
C C16 2 0.2714 0.3839 0.8478 1.0
C C17 2 0.2869 0.2957 0.7102 1.0
C C18 2 0.3127 0.3375 0.9792 1.0
C C19 2 0.3439 0.1602 0.7106 1.0
C C20 2 0.3682 0.1981 0.9774 1.0
C C21 2 0.3821 0.1102 0.8419 1.0
N N22 2 0.2069 0.6994 0.2732 1.0
N N23 2 0.2199 0.5239 0.8888 1.0
N N24 2 0.2874 0.4494 0.0970 1.0
Cl Cl25 2 0.0074 0.3187 0.3395 1.0
Cl Cl26 2 0.4676 0.6752 0.6052 1.0
]
|
[0.584,0.553,0.375,0.384,0.495,0.448,0.447,0.53,0.567,0.427,0.542,0.577,0.427,0.552,0.721,0.514,0.559,0.528,0.593,0.324,1.0,0.838,0.785,0.778,0.753,0.744,0.615,0.603,0.581,0.579,0.579,0.575,0.53,0.52,0.516,0.506,0.494,0.485,0.481,0.475]
|
COD
|
2013923
|
H40Mg2Na2O48V10
|
data_[Na8Mg8V40H160O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.8384]
_cell_length_b [11.0248]
_cell_length_c [16.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMgV5(H5O6)4]
_chemical_formula_sum '[Na8 Mg8 V40 H160 O192]'
_cell_volume [3929.1774]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1989 0.6761 0.5386 1.0
Mg Mg1 8 0.1126 0.0930 0.5903 1.0
V V2 8 0.0115 0.4164 0.3529 1.0
V V3 8 0.0719 0.2103 0.2831 1.0
V V4 8 0.0733 0.3824 0.7861 1.0
V V5 8 0.1335 0.4160 0.2189 1.0
V V6 8 0.1558 0.4107 0.4130 1.0
H H7 8 0.0158 0.1540 0.6036 1.0
H H8 8 0.0197 0.0380 0.4394 1.0
H H9 8 0.0321 0.1320 0.4300 1.0
H H10 8 0.0444 0.3130 0.9350 1.0
H H11 8 0.0447 0.1060 0.6715 1.0
H H12 8 0.0472 0.6920 0.5060 1.0
H H13 8 0.0996 0.8680 0.5571 1.0
H H14 8 0.1091 0.3150 0.5590 1.0
H H15 8 0.1137 0.8730 0.6325 1.0
H H16 8 0.1190 0.3110 0.6330 1.0
H H17 8 0.1597 0.1390 0.9050 1.0
H H18 8 0.1732 0.8720 0.0001 1.0
H H19 8 0.1870 0.0870 0.9710 1.0
H H20 8 0.1913 0.8600 0.2475 1.0
H H21 8 0.1941 0.0310 0.7421 1.0
H H22 8 0.2055 0.1600 0.2934 1.0
H H23 8 0.2094 0.6700 0.3279 1.0
H H24 8 0.2098 0.9130 0.0720 1.0
H H25 8 0.2445 0.3590 0.6510 1.0
H H26 8 0.2471 0.3100 0.8030 1.0
O O27 8 0.0092 0.4136 0.8279 1.0
O O28 8 0.0094 0.2447 0.3280 1.0
O O29 8 0.0370 0.1043 0.6245 1.0
O O30 8 0.0410 0.0910 0.4627 1.0
O O31 8 0.0441 0.4140 0.1115 1.0
O O32 8 0.0551 0.2791 0.9775 1.0
O O33 8 0.0628 0.4156 0.2789 1.0
O O34 8 0.0717 0.0651 0.2821 1.0
O O35 8 0.0739 0.2360 0.7870 1.0
O O36 8 0.0833 0.4163 0.4459 1.0
O O37 8 0.1131 0.9073 0.5961 1.0
O O38 8 0.1170 0.2489 0.2236 1.0
O O39 8 0.1172 0.4204 0.7237 1.0
O O40 8 0.1186 0.2788 0.5955 1.0
O O41 8 0.1369 0.2469 0.3949 1.0
O O42 8 0.1378 0.4197 0.8939 1.0
O O43 8 0.1734 0.4139 0.1642 1.0
O O44 8 0.1775 0.9145 0.0385 1.0
O O45 8 0.1780 0.9106 0.2211 1.0
O O46 8 0.1908 0.1437 0.9524 1.0
O O47 8 0.1925 0.4135 0.3389 1.0
O O48 8 0.2144 0.4140 0.5125 1.0
O O49 8 0.2315 0.1275 0.2965 1.0
O O50 8 0.2367 0.2883 0.8323 1.0
]
|
[0.511,0.526,0.997,0.918,0.505,0.628,0.474,0.457,0.57,0.345,0.531,0.492,0.611,0.131,0.334,0.675,0.438,0.265,0.107,0.473,1.0,0.947,0.691,0.549,0.461,0.427,0.392,0.37,0.368,0.349,0.329,0.313,0.224,0.216,0.209,0.199,0.18,0.175,0.172,0.17]
|
COD
|
2221731
|
C14H12N2O6Zn
|
data_[Zn4H48C56N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.3920]
_cell_length_b [4.9308]
_cell_length_c [12.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C14(NO3)2]
_chemical_formula_sum '[Zn4 H48 C56 N8 O24]'
_cell_volume [1345.3332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0805 0.7500 1.0
H H1 8 0.0370 0.2070 0.4160 1.0
H H2 8 0.0458 0.3274 0.3143 1.0
H H3 8 0.0960 0.3606 0.9503 1.0
H H4 8 0.1599 0.3821 0.2578 1.0
H H5 8 0.1651 0.0232 0.9075 1.0
H H6 8 0.2286 0.0508 0.2150 1.0
C C7 8 0.0746 0.3874 0.6402 1.0
C C8 8 0.1203 0.4037 0.1090 1.0
C C9 8 0.1224 0.2977 0.0038 1.0
C C10 8 0.1606 0.3103 0.1873 1.0
C C11 8 0.1640 0.0961 0.9779 1.0
C C12 8 0.2020 0.1121 0.1617 1.0
C C13 8 0.2037 0.0057 0.0579 1.0
N N14 8 0.2496 0.2954 0.4540 1.0
O O15 8 0.0329 0.2000 0.3504 1.0
O O16 8 0.0438 0.2669 0.5705 1.0
O O17 8 0.0681 0.3407 0.7428 1.0
]
|
[0.447,0.647,0.461,0.718,0.966,0.904,0.31,0.817,0.661,0.629,0.884,0.906,0.662,0.326,0.672,0.496,0.48,0.448,0.766,0.765,1.0,0.553,0.33,0.212,0.199,0.181,0.162,0.138,0.138,0.128,0.122,0.114,0.112,0.108,0.108,0.107,0.105,0.091,0.088,0.085]
|
COD
|
2223410
|
C15H20O4
|
data_[H40C30O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4320]
_cell_length_b [13.0100]
_cell_length_c [8.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H20C15O4]
_chemical_formula_sum '[H40 C30 O8]'
_cell_volume [712.3985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0173 0.3431 0.5648 1.0
H H1 2 0.0266 0.7348 0.5287 1.0
H H2 2 0.0415 0.5607 0.4805 1.0
H H3 2 0.0685 0.9724 0.6569 1.0
H H4 2 0.0713 0.5379 0.1385 1.0
H H5 2 0.0844 0.1476 0.1053 1.0
H H6 2 0.1303 0.7676 0.4053 1.0
H H7 2 0.1422 0.6778 0.9847 1.0
H H8 2 0.1589 0.4368 0.8076 1.0
H H9 2 0.1759 0.6299 0.2688 1.0
H H10 2 0.1886 0.0454 0.5872 1.0
H H11 2 0.2377 0.0891 0.8827 1.0
H H12 2 0.2870 0.8540 0.9820 1.0
H H13 2 0.2875 0.4377 0.0192 1.0
H H14 2 0.3190 0.3950 0.3207 1.0
H H15 2 0.3200 0.2583 0.0170 1.0
H H16 2 0.3309 0.1977 0.5979 1.0
H H17 2 0.4374 0.2930 0.3988 1.0
H H18 2 0.4479 0.8940 0.6018 1.0
H H19 2 0.4602 0.1896 0.8084 1.0
C C20 2 0.0102 0.7723 0.4218 1.0
C C21 2 0.0216 0.6763 0.0029 1.0
C C22 2 0.0324 0.2829 0.9675 1.0
C C23 2 0.0542 0.6087 0.1667 1.0
C C24 2 0.0800 0.0415 0.6210 1.0
C C25 2 0.1189 0.1144 0.7792 1.0
C C26 2 0.1632 0.2266 0.7435 1.0
C C27 2 0.2059 0.2907 0.9181 1.0
C C28 2 0.2648 0.4018 0.9078 1.0
C C29 2 0.3567 0.2290 0.7137 1.0
C C30 2 0.4259 0.3367 0.7168 1.0
C C31 2 0.4395 0.3664 0.4119 1.0
C C32 2 0.4541 0.4018 0.8797 1.0
C C33 2 0.4554 0.3931 0.5961 1.0
C C34 2 0.4960 0.9988 0.3324 1.0
O O35 2 0.0560 0.8588 0.0199 1.0
O O36 2 0.3918 0.8712 0.9594 1.0
O O37 2 0.4579 0.0731 0.3982 1.0
O O38 2 0.4955 0.5038 0.8319 1.0
]
|
[0.414,0.507,0.475,0.436,0.629,0.211,0.499,0.525,0.339,0.509,0.507,0.757,0.555,0.489,0.435,0.227,0.465,0.96,0.863,0.975,1.0,0.903,0.889,0.796,0.738,0.661,0.595,0.553,0.471,0.46,0.458,0.452,0.427,0.425,0.423,0.408,0.401,0.396,0.388,0.382]
|
COD
|
2215491
|
C16H21NO3Sn
|
data_[Sn16H336C256N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.9810]
_cell_length_b [30.6260]
_cell_length_c [17.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [SnH21C16NO3]
_chemical_formula_sum '[Sn16 H336 C256 N16 O48]'
_cell_volume [6823.6530]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 16 0.0020 0.4115 0.9885 1.0
H H1 16 0.0117 0.3124 0.3218 1.0
H H2 16 0.0290 0.0521 0.1900 1.0
H H3 16 0.0313 0.1823 0.0488 1.0
H H4 16 0.0385 0.2299 0.0827 1.0
H H5 16 0.0477 0.3447 0.0749 1.0
H H6 16 0.0559 0.0477 0.8885 1.0
H H7 16 0.0585 0.3188 0.7526 1.0
H H8 16 0.0634 0.3308 0.9878 1.0
H H9 16 0.0688 0.4616 0.2518 1.0
H H10 16 0.0805 0.1954 0.6825 1.0
H H11 16 0.0810 0.2444 0.4974 1.0
H H12 16 0.0830 0.4050 0.3824 1.0
H H13 16 0.0832 0.4811 0.9282 1.0
H H14 16 0.0880 0.4442 0.8652 1.0
H H15 16 0.0939 0.1297 0.2479 1.0
H H16 16 0.1020 0.1085 0.7804 1.0
H H17 16 0.1034 0.3249 0.8366 1.0
H H18 16 0.1224 0.2812 0.7913 1.0
H H19 16 0.1224 0.0378 0.2806 1.0
H H20 16 0.1247 0.0045 0.7255 1.0
H H21 16 0.1247 0.2778 0.2550 1.0
C C22 16 0.0010 0.3021 0.3722 1.0
C C23 16 0.0270 0.0609 0.0732 1.0
C C24 16 0.0272 0.0584 0.9344 1.0
C C25 16 0.0299 0.2131 0.0352 1.0
C C26 16 0.0564 0.4136 0.4304 1.0
C C27 16 0.0619 0.4114 0.5717 1.0
C C28 16 0.0684 0.0463 0.0041 1.0
C C29 16 0.0729 0.2759 0.4986 1.0
C C30 16 0.0753 0.3535 0.0255 1.0
C C31 16 0.0831 0.2933 0.4179 1.0
C C32 16 0.0989 0.4509 0.9191 1.0
C C33 16 0.1001 0.3986 0.4999 1.0
C C34 16 0.1024 0.2040 0.8998 1.0
C C35 16 0.1133 0.3963 0.6454 1.0
C C36 16 0.1155 0.3123 0.7863 1.0
C C37 16 0.1178 0.2230 0.9800 1.0
N N38 16 0.0657 0.0483 0.1456 1.0
O O39 16 0.0706 0.4451 0.1104 1.0
O O40 16 0.0726 0.1144 0.3850 1.0
O O41 16 0.0953 0.4134 0.7086 1.0
]
|
[0.272,0.865,0.897,0.667,0.59,0.921,0.685,0.877,0.557,0.735,0.527,0.98,0.795,0.825,0.877,0.258,0.777,0.407,0.887,0.499,1.0,0.322,0.254,0.251,0.227,0.221,0.207,0.195,0.19,0.187,0.184,0.178,0.174,0.165,0.164,0.16,0.158,0.155,0.153,0.146]
|
COD
|
2225649
|
C15H15N3O5
|
data_[H60C60N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7162]
_cell_length_b [7.4929]
_cell_length_c [32.1141]
_cell_angle_alpha [91.8830]
_cell_angle_beta [91.5697]
_cell_angle_gamma [112.7530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C15N3O5]
_chemical_formula_sum '[H60 C60 N12 O20]'
_cell_volume [1488.1247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0020 0.2180 0.7828 1.0
H H1 2 0.0050 0.0520 0.7631 1.0
H H2 2 0.0160 0.5360 0.2603 1.0
H H3 2 0.0170 0.6510 0.7228 1.0
H H4 2 0.0433 0.7718 0.5232 1.0
H H5 2 0.0560 0.2070 0.9732 1.0
H H6 2 0.0809 0.4541 0.1223 1.0
H H7 2 0.0983 0.3350 0.3526 1.0
H H8 2 0.1201 0.9190 0.3904 1.0
H H9 2 0.1351 0.7189 0.0345 1.0
H H10 2 0.1501 0.8517 0.8428 1.0
H H11 2 0.1577 0.8119 0.3233 1.0
H H12 2 0.1729 0.4241 0.6030 1.0
H H13 2 0.1787 0.9760 0.9112 1.0
H H14 2 0.1825 0.3513 0.0597 1.0
H H15 2 0.1890 0.9350 0.0204 1.0
H H16 2 0.1932 0.4408 0.8956 1.0
H H17 2 0.1975 0.0102 0.6521 1.0
H H18 2 0.2062 0.4881 0.4192 1.0
H H19 2 0.2075 0.0331 0.1531 1.0
H H20 2 0.2426 0.7183 0.5376 1.0
H H21 2 0.2801 0.5730 0.6698 1.0
H H22 2 0.2851 0.9298 0.5219 1.0
H H23 2 0.2963 0.7536 0.7836 1.0
H H24 2 0.2973 0.3390 0.8331 1.0
H H25 2 0.3278 0.1467 0.7192 1.0
H H26 2 0.3936 0.6645 0.7272 1.0
H H27 2 0.4142 0.2727 0.7811 1.0
H H28 2 0.4197 0.0569 0.4371 1.0
H H29 2 0.4871 0.9060 0.0518 1.0
C C30 2 0.0942 0.8308 0.0370 1.0
C C31 2 0.1873 0.8216 0.5371 1.0
C C32 2 0.2279 0.4742 0.1187 1.0
C C33 2 0.2466 0.3848 0.3615 1.0
C C34 2 0.2592 0.9324 0.3818 1.0
C C35 2 0.2807 0.8694 0.3418 1.0
C C36 2 0.2862 0.8998 0.8577 1.0
C C37 2 0.2868 0.4129 0.0817 1.0
C C38 2 0.3003 0.6209 0.1901 1.0
C C39 2 0.3032 0.9734 0.8983 1.0
C C40 2 0.3093 0.4749 0.4010 1.0
C C41 2 0.3172 0.9613 0.0989 1.0
C C42 2 0.3173 0.2661 0.2928 1.0
C C43 2 0.3205 0.4724 0.6124 1.0
C C44 2 0.3325 0.0330 0.1400 1.0
C C45 2 0.3371 0.0256 0.6434 1.0
C C46 2 0.3404 0.4629 0.8916 1.0
C C47 2 0.3616 0.9648 0.6032 1.0
C C48 2 0.3820 0.5655 0.1510 1.0
C C49 2 0.3846 0.5612 0.6518 1.0
C C50 2 0.3980 0.3667 0.3350 1.0
C C51 2 0.4029 0.4028 0.8547 1.0
C C52 2 0.4370 0.0151 0.4097 1.0
C C53 2 0.4388 0.8124 0.7957 1.0
C C54 2 0.4687 0.8960 0.8385 1.0
C C55 2 0.4724 0.1688 0.7127 1.0
C C56 2 0.4752 0.4557 0.5871 1.0
C C57 2 0.4854 0.8914 0.3290 1.0
C C58 2 0.4983 0.5564 0.9225 1.0
C C59 2 0.4987 0.9567 0.0797 1.0
N N60 2 0.3772 0.7502 0.2594 1.0
N N61 2 0.4039 0.1846 0.2260 1.0
N N62 2 0.4053 0.3579 0.5454 1.0
N N63 2 0.4328 0.6279 0.9608 1.0
N N64 2 0.4482 0.7037 0.2220 1.0
N N65 2 0.4683 0.2743 0.2657 1.0
O O66 2 0.0742 0.5580 0.7239 1.0
O O67 2 0.0793 0.1569 0.7732 1.0
O O68 2 0.1071 0.5902 0.1933 1.0
O O69 2 0.1153 0.8975 0.0799 1.0
O O70 2 0.1210 0.1812 0.2843 1.0
O O71 2 0.1740 0.8873 0.5790 1.0
O O72 2 0.2135 0.3034 0.5349 1.0
O O73 2 0.2433 0.6052 0.9634 1.0
O O74 2 0.4271 0.2904 0.0116 1.0
O O75 2 0.4591 0.6639 0.4764 1.0
]
|
[0.274,0.571,0.594,0.469,0.502,0.339,0.335,0.399,0.263,0.634,0.197,0.486,0.25,0.29,0.208,0.459,0.929,0.613,0.305,0.564,1.0,0.704,0.602,0.491,0.478,0.448,0.359,0.333,0.309,0.281,0.24,0.219,0.218,0.199,0.198,0.188,0.177,0.176,0.169,0.169]
|
COD
|
2014246
|
C14H24N4O4
|
data_[H192C112N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [11.9900]
_cell_length_b [11.8140]
_cell_length_c [22.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H12C7(NO)2]
_chemical_formula_sum '[H192 C112 N32 O32]'
_cell_volume [3202.1367]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0328 0.3389 0.1315 1.0
H H1 8 0.0564 0.1070 0.0403 1.0
H H2 8 0.0591 0.4188 0.5074 1.0
H H3 8 0.0615 0.1045 0.1540 1.0
H H4 8 0.0696 0.4278 0.2227 1.0
H H5 8 0.0750 0.0896 0.3936 1.0
H H6 8 0.0830 0.2779 0.8778 1.0
H H7 8 0.0905 0.3206 0.5983 1.0
H H8 8 0.0971 0.2767 0.4317 1.0
H H9 8 0.1030 0.0631 0.3257 1.0
H H10 8 0.1040 0.2750 0.7526 1.0
H H11 8 0.1067 0.0882 0.8389 1.0
H H12 8 0.1119 0.0437 0.5758 1.0
H H13 8 0.1133 0.0392 0.6896 1.0
H H14 8 0.1417 0.3768 0.3902 1.0
H H15 8 0.1509 0.1271 0.9412 1.0
H H16 8 0.1510 0.4416 0.5988 1.0
H H17 8 0.1601 0.3803 0.1319 1.0
H H18 8 0.1656 0.3771 0.8575 1.0
H H19 8 0.1696 0.2120 0.2621 1.0
H H20 8 0.1852 0.3377 0.2872 1.0
H H21 8 0.2040 0.3520 0.9769 1.0
H H22 8 0.2050 0.0625 0.7929 1.0
H H23 8 0.2216 0.1271 0.4623 1.0
C C24 8 0.0114 0.4365 0.6543 1.0
C C25 8 0.0136 0.4371 0.5426 1.0
C C26 8 0.0591 0.4762 0.1874 1.0
C C27 8 0.0597 0.4777 0.0757 1.0
C C28 8 0.0769 0.3999 0.7084 1.0
C C29 8 0.0775 0.4034 0.5984 1.0
C C30 8 0.0816 0.4065 0.1317 1.0
C C31 8 0.0830 0.4063 0.0214 1.0
C C32 8 0.1258 0.1085 0.3605 1.0
C C33 8 0.1483 0.2949 0.3986 1.0
C C34 8 0.1610 0.2952 0.8665 1.0
C C35 8 0.1844 0.1077 0.8281 1.0
C C36 8 0.1914 0.2564 0.2974 1.0
C C37 8 0.2281 0.1461 0.9290 1.0
N N38 8 0.1151 0.2305 0.3462 1.0
N N39 8 0.1905 0.2298 0.8131 1.0
N N40 8 0.2354 0.2689 0.9167 1.0
N N41 8 0.2414 0.0781 0.3772 1.0
O O42 8 0.0115 0.3585 0.9927 1.0
O O43 8 0.0618 0.2921 0.7218 1.0
O O44 8 0.1395 0.4619 0.7356 1.0
O O45 8 0.1908 0.3986 0.0094 1.0
]
|
[0.312,0.24,0.504,0.329,0.536,0.376,0.287,0.25,0.884,0.742,0.955,0.493,0.843,0.824,0.408,0.4,0.531,0.639,0.642,0.44,1.0,0.734,0.334,0.323,0.286,0.252,0.219,0.19,0.184,0.171,0.154,0.152,0.132,0.117,0.116,0.098,0.09,0.088,0.087,0.085]
|
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