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
|
2204817
|
C30H27ClN4O2Zn
|
data_[Zn4H108C120N16Cl4O8]
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 [11.6509]
_cell_length_b [18.0743]
_cell_length_c [16.5092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH27C30N4ClO2]
_chemical_formula_sum '[Zn4 H108 C120 N16 Cl4 O8]'
_cell_volume [2726.0471]
_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 0.2069 0.2462 0.8680 1.0
H H1 4 0.0174 0.1744 0.9396 1.0
H H2 4 0.0204 0.1733 0.5962 1.0
H H3 4 0.0270 0.0305 0.8991 1.0
H H4 4 0.1028 0.5346 0.1327 1.0
H H5 4 0.1128 0.6282 0.8495 1.0
H H6 4 0.1220 0.0515 0.4019 1.0
H H7 4 0.1230 0.5394 0.3390 1.0
H H8 4 0.1503 0.0178 0.0969 1.0
H H9 4 0.1506 0.5986 0.0367 1.0
H H10 4 0.1804 0.6477 0.5635 1.0
H H11 4 0.2281 0.7128 0.9812 1.0
H H12 4 0.2365 0.5682 0.8004 1.0
H H13 4 0.2414 0.1336 0.1590 1.0
H H14 4 0.2482 0.2260 0.6812 1.0
H H15 4 0.3029 0.5232 0.3253 1.0
H H16 4 0.3092 0.6081 0.4343 1.0
H H17 4 0.3808 0.5386 0.0731 1.0
H H18 4 0.4037 0.7026 0.6820 1.0
H H19 4 0.4063 0.5738 0.3189 1.0
H H20 4 0.4134 0.5500 0.7565 1.0
H H21 4 0.4183 0.0510 0.6888 1.0
H H22 4 0.4193 0.6577 0.4343 1.0
H H23 4 0.4374 0.7091 0.2958 1.0
H H24 4 0.4504 0.0403 0.3701 1.0
H H25 4 0.4659 0.5351 0.4233 1.0
H H26 4 0.4717 0.7432 0.0689 1.0
H H27 4 0.4889 0.5677 0.1870 1.0
C C28 4 0.0036 0.6315 0.3046 1.0
C C29 4 0.0069 0.0174 0.1244 1.0
C C30 4 0.0330 0.5663 0.0803 1.0
C C31 4 0.0415 0.1491 0.5571 1.0
C C32 4 0.0503 0.5595 0.3398 1.0
C C33 4 0.0600 0.6039 0.0219 1.0
C C34 4 0.0683 0.6748 0.2671 1.0
C C35 4 0.0725 0.6975 0.6073 1.0
C C36 4 0.0933 0.7486 0.6764 1.0
C C37 4 0.1015 0.0765 0.4408 1.0
C C38 4 0.1135 0.0459 0.1233 1.0
C C39 4 0.1146 0.1599 0.2007 1.0
C C40 4 0.1680 0.1154 0.1604 1.0
C C41 4 0.1774 0.1590 0.5796 1.0
C C42 4 0.1911 0.6817 0.6100 1.0
C C43 4 0.2050 0.1236 0.5191 1.0
C C44 4 0.2111 0.6388 0.8834 1.0
C C45 4 0.2269 0.7165 0.2450 1.0
C C46 4 0.2808 0.6902 0.9629 1.0
C C47 4 0.2829 0.6031 0.8532 1.0
C C48 4 0.3257 0.7157 0.6810 1.0
C C49 4 0.3359 0.6249 0.3922 1.0
C C50 4 0.3431 0.1363 0.5345 1.0
C C51 4 0.3476 0.7324 0.2493 1.0
C C52 4 0.3820 0.5581 0.3621 1.0
C C53 4 0.4255 0.7088 0.0156 1.0
C C54 4 0.4291 0.6221 0.9062 1.0
C C55 4 0.4761 0.5324 0.1384 1.0
C C56 4 0.4901 0.0438 0.6777 1.0
C C57 4 0.4995 0.6735 0.9851 1.0
N N58 4 0.0037 0.2250 0.3084 1.0
N N59 4 0.2097 0.6682 0.3023 1.0
N N60 4 0.3564 0.1820 0.4779 1.0
N N61 4 0.4683 0.0995 0.6052 1.0
Cl Cl62 4 0.2655 0.1300 0.9111 1.0
O O63 4 0.1751 0.2256 0.2399 1.0
O O64 4 0.2810 0.2045 0.6558 1.0
]
|
[0.152,0.254,0.241,0.322,0.138,0.348,0.278,0.224,0.218,0.723,0.308,0.351,0.325,0.199,0.401,0.196,0.409,0.282,0.446,0.277,1.0,0.898,0.748,0.732,0.649,0.62,0.531,0.452,0.421,0.42,0.416,0.408,0.4,0.378,0.356,0.298,0.295,0.284,0.283,0.273]
|
COD
|
2012519
|
C12H12N2O3S
|
data_[H96C96S8N16O24]
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 [Pbca]
_cell_length_a [8.0590]
_cell_length_b [12.1160]
_cell_length_c [24.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C12SN2O3]
_chemical_formula_sum '[H96 C96 S8 N16 O24]'
_cell_volume [2416.0745]
_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 0.0440 0.5837 0.7055 1.0
H H1 8 0.0550 0.6052 0.8866 1.0
H H2 8 0.0590 0.2483 0.4428 1.0
H H3 8 0.0840 0.2050 0.0362 1.0
H H4 8 0.1010 0.2409 0.8003 1.0
H H5 8 0.1010 0.5820 0.1859 1.0
H H6 8 0.1380 0.5198 0.5583 1.0
H H7 8 0.1510 0.7470 0.8459 1.0
H H8 8 0.1700 0.0222 0.9660 1.0
H H9 8 0.1830 0.5950 0.1277 1.0
H H10 8 0.2290 0.1757 0.5926 1.0
H H11 8 0.2310 0.0140 0.6650 1.0
C C12 8 0.0488 0.0840 0.8140 1.0
C C13 8 0.1042 0.5133 0.3403 1.0
C C14 8 0.1196 0.2047 0.4672 1.0
C C15 8 0.1341 0.2280 0.5215 1.0
C C16 8 0.1383 0.1795 0.8170 1.0
C C17 8 0.1568 0.5951 0.8690 1.0
C C18 8 0.1931 0.1106 0.4465 1.0
C C19 8 0.1984 0.5680 0.1634 1.0
C C20 8 0.2047 0.5657 0.5344 1.0
C C21 8 0.2194 0.5404 0.4800 1.0
C C22 8 0.2231 0.1595 0.5555 1.0
C C23 8 0.2429 0.0017 0.3681 1.0
S S24 8 0.1337 0.1382 0.1933 1.0
N N25 8 0.0298 0.6134 0.3421 1.0
N N26 8 0.2174 0.6845 0.8437 1.0
O O27 8 0.1202 0.0980 0.2479 1.0
O O28 8 0.1640 0.2452 0.6872 1.0
O O29 8 0.1711 0.0936 0.3916 1.0
]
|
[0.239,0.258,0.236,0.245,0.269,0.167,0.574,0.248,0.5,0.327,0.32,0.426,0.361,0.415,0.33,0.5,0.286,0.486,0.337,0.304,1.0,0.627,0.576,0.569,0.384,0.257,0.21,0.183,0.174,0.171,0.163,0.157,0.148,0.129,0.127,0.124,0.119,0.119,0.118,0.116]
|
COD
|
2010646
|
C23H16N4O4
|
data_[H64C92N16O16]
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 [5.7870]
_cell_length_b [29.0890]
_cell_length_c [12.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C23(NO)4]
_chemical_formula_sum '[H64 C92 N16 O16]'
_cell_volume [1966.5973]
_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 0.0056 0.7182 0.2043 1.0
H H1 4 0.0197 0.0498 0.6566 1.0
H H2 4 0.0306 0.1640 0.4531 1.0
H H3 4 0.1210 0.6551 0.7514 1.0
H H4 4 0.1273 0.1800 0.6453 1.0
H H5 4 0.1575 0.6854 0.5870 1.0
H H6 4 0.1827 0.1558 0.0425 1.0
H H7 4 0.1836 0.5092 0.6752 1.0
H H8 4 0.2130 0.0719 0.8423 1.0
H H9 4 0.2237 0.0071 0.5556 1.0
H H10 4 0.3456 0.1727 0.3359 1.0
H H11 4 0.3475 0.7477 0.3356 1.0
H H12 4 0.3793 0.0139 0.3589 1.0
H H13 4 0.4121 0.0749 0.0589 1.0
H H14 4 0.4251 0.1006 0.4658 1.0
H H15 4 0.4735 0.6162 0.8401 1.0
C C16 4 0.0133 0.6638 0.8908 1.0
C C17 4 0.0370 0.7114 0.2817 1.0
C C18 4 0.0722 0.6545 0.0056 1.0
C C19 4 0.0764 0.1741 0.0674 1.0
C C20 4 0.1214 0.1836 0.1828 1.0
C C21 4 0.1258 0.6919 0.5095 1.0
C C22 4 0.1622 0.6492 0.8296 1.0
C C23 4 0.1737 0.5923 0.2260 1.0
C C24 4 0.1802 0.0416 0.6907 1.0
C C25 4 0.2294 0.5800 0.3495 1.0
C C26 4 0.2406 0.7292 0.3595 1.0
C C27 4 0.2824 0.7190 0.4734 1.0
C C28 4 0.2835 0.6310 0.0612 1.0
C C29 4 0.2966 0.0551 0.8016 1.0
C C30 4 0.3018 0.0161 0.6305 1.0
C C31 4 0.3341 0.5582 0.5293 1.0
C C32 4 0.3435 0.6208 0.1858 1.0
C C33 4 0.3443 0.5175 0.7088 1.0
C C34 4 0.3725 0.6258 0.8823 1.0
C C35 4 0.4266 0.5720 0.4389 1.0
C C36 4 0.4334 0.6165 0.9984 1.0
C C37 4 0.4608 0.5038 0.8187 1.0
C C38 4 0.4631 0.5436 0.6471 1.0
N N39 4 0.0961 0.5589 0.4959 1.0
N N40 4 0.3197 0.1655 0.2651 1.0
N N41 4 0.4715 0.1368 0.2345 1.0
N N42 4 0.4925 0.7384 0.5565 1.0
O O43 4 0.0175 0.0796 0.3401 1.0
O O44 4 0.0271 0.5720 0.3806 1.0
O O45 4 0.3823 0.2336 0.4756 1.0
O O46 4 0.4667 0.2274 0.8432 1.0
]
|
[0.581,0.612,0.582,0.698,0.209,0.674,0.708,0.769,0.172,0.673,0.412,0.203,0.266,0.181,0.605,0.918,0.525,0.677,0.355,0.917,1.0,0.897,0.647,0.6,0.367,0.253,0.249,0.249,0.192,0.179,0.153,0.149,0.124,0.122,0.122,0.122,0.115,0.107,0.103,0.101]
|
COD
|
2206849
|
C16H12Cl2CoN8
|
data_[Co1H12C16N8Cl2]
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 [P-1]
_cell_length_a [7.2910]
_cell_length_b [7.4810]
_cell_length_c [9.0070]
_cell_angle_alpha [104.4440]
_cell_angle_beta [96.9710]
_cell_angle_gamma [102.6180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH12C16(N4Cl)2]
_chemical_formula_sum '[Co1 H12 C16 N8 Cl2]'
_cell_volume [456.1496]
_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 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0480 0.7308 0.2258 1.0
H H2 2 0.0606 0.9403 0.2196 1.0
H H3 2 0.0716 0.3852 0.3645 1.0
H H4 2 0.1461 0.7296 0.8655 1.0
H H5 2 0.2925 0.2675 0.9084 1.0
H H6 2 0.4970 0.3800 0.1440 1.0
C C7 2 0.0159 0.7078 0.8668 1.0
C C8 2 0.0485 0.2565 0.9939 1.0
C C9 2 0.0827 0.8197 0.1655 1.0
C C10 2 0.1168 0.3611 0.2712 1.0
C C11 2 0.2438 0.2905 0.0001 1.0
C C12 2 0.2728 0.1320 0.5840 1.0
C C13 2 0.2799 0.8293 0.5851 1.0
C C14 2 0.3662 0.3585 0.1426 1.0
N N15 2 0.1941 0.9648 0.5977 1.0
N N16 2 0.3064 0.3950 0.2785 1.0
N N17 2 0.3288 0.2860 0.5787 1.0
N N18 2 0.3371 0.6962 0.5769 1.0
Cl Cl19 2 0.3261 0.8549 0.1605 1.0
]
|
[0.273,0.292,0.281,0.401,0.164,0.541,0.299,0.451,0.445,0.354,0.56,0.27,0.4,0.31,0.531,0.355,0.467,0.64,0.462,0.349,1.0,0.858,0.746,0.631,0.524,0.429,0.363,0.34,0.311,0.284,0.26,0.24,0.238,0.232,0.228,0.224,0.218,0.218,0.215,0.213]
|
COD
|
2239490
|
C16H15BrN2S2
|
data_[H30C32S4Br2N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3132]
_cell_length_b [7.5663]
_cell_length_c [14.4543]
_cell_angle_alpha [95.0330]
_cell_angle_beta [97.1880]
_cell_angle_gamma [101.9380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C16S2BrN2]
_chemical_formula_sum '[H30 C32 S4 Br2 N4]'
_cell_volume [771.0280]
_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 0.0014 0.4267 0.5709 1.0
H H1 2 0.0658 0.5733 0.7233 1.0
H H2 2 0.1110 0.0295 0.6571 1.0
H H3 2 0.1133 0.0684 0.2457 1.0
H H4 2 0.1458 0.8747 0.2726 1.0
H H5 2 0.1735 0.2276 0.7156 1.0
H H6 2 0.2372 0.9019 0.7894 1.0
H H7 2 0.3758 0.2846 0.4318 1.0
H H8 2 0.3813 0.0815 0.4528 1.0
H H9 2 0.3921 0.0696 0.9261 1.0
H H10 2 0.3978 0.0462 0.7536 1.0
H H11 2 0.3999 0.1385 0.3498 1.0
H H12 2 0.4195 0.2568 0.8801 1.0
H H13 2 0.4446 0.2892 0.5942 1.0
H H14 2 0.4900 0.5676 0.2520 1.0
C C15 2 0.0175 0.8634 0.1366 1.0
C C16 2 0.0272 0.7278 0.9762 1.0
C C17 2 0.0560 0.9365 0.2384 1.0
C C18 2 0.0607 0.4836 0.3025 1.0
C C19 2 0.0991 0.5705 0.3936 1.0
C C20 2 0.1308 0.0964 0.7208 1.0
C C21 2 0.1551 0.1754 0.9158 1.0
C C22 2 0.1565 0.3866 0.1515 1.0
C C23 2 0.2059 0.4782 0.2479 1.0
C C24 2 0.2697 0.3284 0.0900 1.0
C C25 2 0.2819 0.0326 0.7835 1.0
C C26 2 0.2850 0.6542 0.4339 1.0
C C27 2 0.3302 0.1399 0.8820 1.0
C C28 2 0.3898 0.5664 0.2880 1.0
C C29 2 0.4292 0.6527 0.3799 1.0
C C30 2 0.4316 0.1802 0.4172 1.0
S S31 2 0.1945 0.8106 0.0748 1.0
S S32 2 0.3167 0.7538 0.5516 1.0
Br Br33 2 0.4715 0.6663 0.8963 1.0
N N34 2 0.0318 0.6510 0.8918 1.0
N N35 2 0.1494 0.2541 0.0072 1.0
]
|
[0.288,0.27,0.592,0.412,0.421,0.568,0.509,0.603,0.417,0.223,0.387,0.213,0.292,0.236,0.266,0.462,0.552,0.349,0.577,0.449,1.0,0.237,0.199,0.186,0.184,0.138,0.129,0.122,0.12,0.118,0.117,0.117,0.117,0.106,0.105,0.103,0.102,0.096,0.094,0.094]
|
COD
|
2240650
|
C23H50N2O6S
|
data_[H100.0C46S2N4O12]
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 [6.6797]
_cell_length_b [8.7345]
_cell_length_c [23.3973]
_cell_angle_alpha [96.5790]
_cell_angle_beta [93.7340]
_cell_angle_gamma [95.5700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H50C23S(NO3)2]
_chemical_formula_sum '[H100.0 C46 S2 N4 O12]'
_cell_volume [1345.6769]
_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 0.0009 0.5633 0.0092 0.498
H H1 2 0.0064 0.4298 0.7864 0.498
H H2 2 0.0095 0.8716 0.1189 0.502
H H3 2 0.0139 0.0083 0.8255 0.502
H H4 2 0.0257 0.4756 0.0595 0.498
H H5 2 0.0311 0.3652 0.6203 1.0
H H6 2 0.0360 0.9370 0.5591 1.0
H H7 2 0.0375 0.1906 0.8211 0.502
H H8 2 0.0404 0.5092 0.6694 1.0
H H9 2 0.0428 0.6982 0.9694 0.498
H H10 2 0.0489 0.5345 0.5494 1.0
H H11 2 0.0522 0.6798 0.5980 1.0
H H12 2 0.0571 0.9148 0.7974 0.498
H H13 2 0.0618 0.6011 0.9001 0.498
H H14 2 0.0684 0.4322 0.7792 0.502
H H15 2 0.0686 0.6163 0.7914 0.502
H H16 2 0.0701 0.7778 0.8875 0.498
H H17 2 0.0810 0.0250 0.6124 1.0
H H18 2 0.0910 0.9900 0.3044 1.0
H H19 2 0.0917 0.2814 0.2938 1.0
H H20 2 0.0962 0.5164 0.8441 0.502
H H21 2 0.1029 0.3480 0.1448 0.498
H H22 2 0.1056 0.9817 0.8639 0.498
H H23 2 0.1081 0.1350 0.0829 0.498
H H24 2 0.1100 0.0330 0.7046 1.0
H H25 2 0.1134 0.0970 0.8155 0.498
H H26 2 0.1150 0.7344 0.4656 1.0
H H27 2 0.1335 0.6925 0.7887 0.498
H H28 2 0.1343 0.7484 0.1306 0.498
H H29 2 0.1406 0.2701 0.0031 0.502
H H30 2 0.1574 0.8678 0.0838 0.498
H H31 2 0.1894 0.4026 0.8305 0.498
H H32 2 0.1985 0.9958 0.9757 0.502
H H33 2 0.2060 0.1340 0.5147 1.0
H H34 2 0.2160 0.1537 0.9743 0.498
H H35 2 0.2321 0.4417 0.7669 0.498
H H36 2 0.2380 0.5770 0.5960 1.0
H H37 2 0.2382 0.9533 0.2059 0.498
H H38 2 0.2484 0.2969 0.9378 0.498
H H39 2 0.2538 0.6193 0.2961 1.0
H H40 2 0.2584 0.7560 0.3478 1.0
H H41 2 0.2653 0.3123 0.3870 1.0
H H42 2 0.2722 0.3146 0.9515 0.502
H H43 2 0.2803 0.6625 0.1724 0.502
H H44 2 0.2806 0.5082 0.4614 1.0
H H45 2 0.2814 0.9148 0.2206 0.502
H H46 2 0.2821 0.9584 0.0715 0.502
H H47 2 0.2878 0.3627 0.2687 1.0
H H48 2 0.3050 0.1470 0.4668 1.0
H H49 2 0.3054 0.8250 0.4416 1.0
H H50 2 0.3255 0.7667 0.5039 1.0
H H51 2 0.3269 0.7307 0.1135 0.502
H H52 2 0.3289 0.4004 0.0155 0.502
H H53 2 0.3428 0.4670 0.0236 0.498
H H54 2 0.3454 0.0384 0.9272 0.502
H H55 2 0.3524 0.8304 0.1210 0.498
H H56 2 0.3777 0.5485 0.7591 0.502
H H57 2 0.3936 0.5636 0.9086 0.498
H H58 2 0.3947 0.3125 0.7958 0.502
H H59 2 0.4030 0.5766 0.1828 0.502
H H60 2 0.4032 0.2722 0.6264 1.0
H H61 2 0.4073 0.4116 0.6774 1.0
H H62 2 0.4075 0.6203 0.9100 0.502
H H63 2 0.4140 0.9460 0.5910 1.0
H H64 2 0.4225 0.9451 0.9779 0.502
H H65 2 0.4243 0.3980 0.8605 0.502
H H66 2 0.4298 0.2395 0.6922 1.0
H H67 2 0.4350 0.0770 0.3678 1.0
H H68 2 0.4373 0.2401 0.9720 0.498
H H69 2 0.4485 0.7879 0.0074 0.502
H H70 2 0.4592 0.3937 0.3621 1.0
H H71 2 0.4730 0.5984 0.4385 1.0
H H72 2 0.4929 0.7592 0.1672 0.502
C C73 2 0.0096 0.5292 0.3709 1.0
C C74 2 0.0344 0.8924 0.1610 0.502
C C75 2 0.0387 0.6696 0.8705 0.498
C C76 2 0.0412 0.3979 0.0268 0.498
C C77 2 0.0444 0.0021 0.8267 0.498
C C78 2 0.0912 0.5746 0.5897 1.0
C C79 2 0.1266 0.5259 0.8042 0.502
C C80 2 0.1484 0.4617 0.7993 0.498
C C81 2 0.1755 0.6347 0.8213 0.498
C C82 2 0.1799 0.9779 0.1679 0.498
C C83 2 0.2086 0.8440 0.1217 0.498
C C84 2 0.2311 0.1819 0.1029 0.498
C C85 2 0.2408 0.2987 0.2985 1.0
C C86 2 0.2607 0.3664 0.0263 0.498
C C87 2 0.2607 0.8995 0.1775 0.502
C C88 2 0.2620 0.7425 0.4645 1.0
C C89 2 0.2768 0.3019 0.9926 0.502
C C90 2 0.2936 0.2540 0.9727 0.498
C C91 2 0.2993 0.1260 0.1534 0.498
C C92 2 0.3099 0.3813 0.3585 1.0
C C93 2 0.3118 0.6564 0.3358 1.0
C C94 2 0.3239 0.5900 0.4375 1.0
C C95 2 0.3383 0.3048 0.0807 0.498
C C96 2 0.3386 0.0258 0.9681 0.502
C C97 2 0.3481 0.7494 0.1557 0.502
C C98 2 0.3527 0.5456 0.8007 0.502
C C99 2 0.3534 0.0443 0.0954 0.502
C C100 2 0.3701 0.0406 0.1548 0.502
C C101 2 0.3975 0.6931 0.8416 0.498
C C102 2 0.4151 0.1779 0.0047 0.502
C C103 2 0.4370 0.1687 0.0698 0.502
C C104 2 0.4474 0.6995 0.8334 0.502
C C105 2 0.4510 0.4075 0.8203 0.502
C C106 2 0.4624 0.3141 0.6651 1.0
C C107 2 0.4656 0.7066 0.8933 0.502
C C108 2 0.4741 0.6404 0.8922 0.498
C C109 2 0.4770 0.1675 0.1914 0.502
C C110 2 0.4822 0.1969 0.1836 0.498
S S111 2 0.4693 0.8481 0.7380 1.0
N N112 2 0.2388 0.5392 0.3756 1.0
N N113 2 0.3268 0.1490 0.2920 1.0
O O114 2 0.0118 0.0616 0.6867 1.0
O O115 2 0.1266 0.0024 0.5774 1.0
O O116 2 0.2164 0.1852 0.4874 1.0
O O117 2 0.3214 0.7214 0.7122 1.0
O O118 2 0.3989 0.0009 0.7380 1.0
O O119 2 0.4628 0.0634 0.4058 1.0
]
|
[0.198,0.294,0.296,0.26,0.334,0.42,0.26,0.362,0.374,0.243,0.311,0.117,0.459,0.254,0.183,0.467,0.148,0.318,0.452,0.193,1.0,0.974,0.768,0.767,0.76,0.578,0.49,0.489,0.489,0.484,0.475,0.47,0.426,0.424,0.405,0.386,0.367,0.36,0.334,0.331]
|
COD
|
2244176
|
C15H14N2O3
|
data_[H28C30N4O6]
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 [Pc]
_cell_length_a [4.5017]
_cell_length_b [14.0470]
_cell_length_c [11.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H14C15N2O3]
_chemical_formula_sum '[H28 C30 N4 O6]'
_cell_volume [664.1729]
_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 0.1282 0.1832 0.9131 1.0
H H1 2 0.1437 0.4208 0.1867 1.0
H H2 2 0.1874 0.3122 0.7890 1.0
H H3 2 0.2333 0.1409 0.3303 1.0
H H4 2 0.2877 0.0323 0.7360 1.0
H H5 2 0.4180 0.4492 0.6600 1.0
H H6 2 0.4534 0.1667 0.1218 1.0
H H7 2 0.6121 0.1554 0.7127 1.0
H H8 2 0.6297 0.2537 0.4141 1.0
H H9 2 0.7600 0.4786 0.8910 1.0
H H10 2 0.8432 0.2783 0.2065 1.0
H H11 2 0.8861 0.2195 0.5422 1.0
H H12 2 0.9102 0.0172 0.3546 1.0
H H13 2 0.9386 0.0377 0.0584 1.0
C C14 2 0.0146 0.4275 0.1012 1.0
C C15 2 0.0533 0.0453 0.4275 1.0
C C16 2 0.0696 0.0128 0.5483 1.0
C C17 2 0.2457 0.1188 0.4131 1.0
C C18 2 0.2770 0.0542 0.6533 1.0
C C19 2 0.2872 0.2288 0.9474 1.0
C C20 2 0.3238 0.3049 0.8731 1.0
C C21 2 0.3542 0.3742 0.5051 1.0
C C22 2 0.4556 0.1602 0.5186 1.0
C C23 2 0.4698 0.1274 0.6395 1.0
C C24 2 0.4806 0.2188 0.0713 1.0
C C25 2 0.5610 0.3706 0.9222 1.0
C C26 2 0.6662 0.2395 0.5055 1.0
C C27 2 0.7130 0.2849 0.1212 1.0
C C28 2 0.7588 0.3614 0.0475 1.0
N N29 2 0.0620 0.4950 0.0308 1.0
N N30 2 0.3077 0.4452 0.5805 1.0
O O31 2 0.1957 0.3576 0.3978 1.0
O O32 2 0.5940 0.4439 0.8465 1.0
O O33 2 0.6107 0.3246 0.5700 1.0
]
|
[0.314,0.283,0.34,0.38,0.283,0.314,0.715,0.093,0.282,0.338,0.309,0.406,0.369,0.387,0.348,0.574,0.426,0.528,0.469,0.231,1.0,0.98,0.86,0.86,0.367,0.364,0.295,0.233,0.221,0.176,0.172,0.171,0.165,0.159,0.156,0.155,0.151,0.15,0.15,0.147]
|
COD
|
2228173
|
C11H12O6
|
data_[H48C44.0O24]
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/c]
_cell_length_a [9.3500]
_cell_length_b [7.4160]
_cell_length_c [17.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11O6]
_chemical_formula_sum '[H48 C44.0 O24]'
_cell_volume [1103.3578]
_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 0.0167 0.6798 0.9755 1.0
H H1 4 0.0718 0.5449 0.7212 1.0
H H2 4 0.0872 0.5359 0.6347 1.0
H H3 4 0.1059 0.1398 0.1880 1.0
H H4 4 0.1374 0.6401 0.9359 1.0
H H5 4 0.1484 0.6800 0.4853 1.0
H H6 4 0.1655 0.5422 0.1649 1.0
H H7 4 0.1722 0.2181 0.9429 0.215
H H8 4 0.1856 0.1455 0.3362 1.0
H H9 4 0.3879 0.1482 0.0387 0.785
H H10 4 0.3923 0.7439 0.4824 1.0
H H11 4 0.4634 0.0416 0.8252 1.0
H H12 4 0.4701 0.6498 0.2880 1.0
C C13 4 0.2800 0.2120 0.9717 0.215
C C14 4 0.1233 0.6940 0.9826 1.0
C C15 4 0.1250 0.0123 0.1906 1.0
C C16 4 0.2502 0.5809 0.2749 1.0
C C17 4 0.2938 0.1388 0.3565 1.0
C C18 4 0.3189 0.1988 0.9885 0.785
C C19 4 0.3642 0.0558 0.3094 1.0
C C20 4 0.3817 0.6226 0.0814 1.0
C C21 4 0.3857 0.2116 0.4340 1.0
C C22 4 0.4098 0.5393 0.2786 1.0
C C23 4 0.4523 0.7054 0.0343 1.0
C C24 4 0.4732 0.5471 0.1585 1.0
O O25 4 0.3371 0.1437 0.0397 0.215
O O26 4 0.1321 0.5672 0.2006 1.0
O O27 4 0.1823 0.1876 0.9723 0.785
O O28 4 0.2238 0.6077 0.0587 1.0
O O29 4 0.2297 0.6246 0.3361 1.0
O O30 4 0.2897 0.5208 0.7325 1.0
O O31 4 0.3991 0.0425 0.7020 1.0
]
|
[0.262,0.333,0.231,0.248,0.266,0.132,0.367,0.295,0.478,0.563,0.213,0.285,0.264,0.647,0.349,0.54,0.355,0.175,0.506,0.555,1.0,0.486,0.336,0.27,0.251,0.25,0.223,0.199,0.169,0.168,0.123,0.118,0.106,0.104,0.102,0.102,0.096,0.095,0.094,0.093]
|
COD
|
2222715
|
C19H20Cl2N2O2
|
data_[H80C76N8Cl8O8]
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_1/c]
_cell_length_a [12.5025]
_cell_length_b [19.7801]
_cell_length_c [7.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C19N2(ClO)2]
_chemical_formula_sum '[H80 C76 N8 Cl8 O8]'
_cell_volume [1917.6743]
_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 0.0305 0.7467 0.6427 1.0
H H1 4 0.0420 0.1479 0.4198 1.0
H H2 4 0.0650 0.1509 0.9468 1.0
H H3 4 0.1020 0.6534 0.8506 1.0
H H4 4 0.1156 0.0175 0.9512 1.0
H H5 4 0.1433 0.5985 0.4769 1.0
H H6 4 0.1501 0.0231 0.3829 1.0
H H7 4 0.1639 0.0179 0.7740 1.0
H H8 4 0.1841 0.6010 0.2946 1.0
H H9 4 0.2088 0.1379 0.5747 1.0
H H10 4 0.2182 0.7399 0.9323 1.0
H H11 4 0.2946 0.5333 0.5823 1.0
H H12 4 0.3167 0.6513 0.6071 1.0
H H13 4 0.3354 0.5357 0.4000 1.0
H H14 4 0.3584 0.6533 0.4256 1.0
H H15 4 0.3823 0.2303 0.2472 1.0
H H16 4 0.3913 0.7176 0.0573 1.0
H H17 4 0.4480 0.6071 0.0947 1.0
H H18 4 0.4698 0.5868 0.7141 1.0
H H19 4 0.4876 0.0927 0.9673 1.0
C C20 4 0.0375 0.2494 0.4193 1.0
C C21 4 0.0805 0.1865 0.4570 1.0
C C22 4 0.0941 0.1934 0.9727 1.0
C C23 4 0.1237 0.5088 0.3486 1.0
C C24 4 0.1294 0.5214 0.8602 1.0
C C25 4 0.1719 0.6434 0.8981 1.0
C C26 4 0.1803 0.1807 0.5495 1.0
C C27 4 0.1822 0.5735 0.3970 1.0
C C28 4 0.1946 0.1997 0.0651 1.0
C C29 4 0.2036 0.5762 0.9163 1.0
C C30 4 0.2399 0.2376 0.6064 1.0
C C31 4 0.2412 0.6954 0.9484 1.0
C C32 4 0.2966 0.5608 0.4797 1.0
C C33 4 0.3086 0.5641 0.9923 1.0
C C34 4 0.3447 0.6822 0.0225 1.0
C C35 4 0.3452 0.2310 0.7077 1.0
C C36 4 0.3562 0.6261 0.5285 1.0
C C37 4 0.3784 0.6165 0.0446 1.0
C C38 4 0.4698 0.6149 0.6123 1.0
N N39 4 0.0377 0.5339 0.7814 1.0
N N40 4 0.3868 0.1737 0.7428 1.0
Cl Cl41 4 0.2642 0.1263 0.1311 1.0
Cl Cl42 4 0.3545 0.0180 0.5246 1.0
O O43 4 0.0199 0.5257 0.2609 1.0
O O44 4 0.4871 0.1800 0.8422 1.0
]
|
[0.277,0.274,0.216,0.099,0.284,0.255,0.437,0.701,0.302,0.405,0.359,0.486,0.276,0.22,0.288,0.399,0.388,0.456,0.436,0.362,1.0,0.852,0.53,0.308,0.215,0.148,0.147,0.136,0.134,0.131,0.13,0.128,0.124,0.122,0.115,0.112,0.108,0.103,0.098,0.094]
|
COD
|
2016975
|
C14H16Br2N2Pd
|
data_[H256Pd16C224Br32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [18.5329]
_cell_length_b [18.5329]
_cell_length_c [18.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H16PdC14(BrN)2]
_chemical_formula_sum '[H256 Pd16 C224 Br32 N32]'
_cell_volume [6206.8171]
_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
[
Pd Pd0 16 0.0043 0.3961 0.9321 1.0
H H1 16 0.0117 0.2332 0.2199 1.0
H H2 16 0.0216 0.0725 0.5983 1.0
H H3 16 0.0293 0.2128 0.5960 0.35
H H4 16 0.0305 0.4157 0.1029 1.0
H H5 16 0.0341 0.1896 0.6209 0.65
H H6 16 0.0444 0.2495 0.8689 1.0
H H7 16 0.0583 0.2591 0.7396 1.0
H H8 16 0.0601 0.3664 0.4925 1.0
H H9 16 0.0775 0.4046 0.8167 1.0
H H10 16 0.0917 0.2808 0.1342 1.0
H H11 16 0.0959 0.2024 0.5407 0.35
H H12 16 0.1035 0.2546 0.6109 0.35
H H13 16 0.1040 0.2863 0.4026 1.0
H H14 16 0.1434 0.3386 0.8849 0.35
H H15 16 0.1483 0.1913 0.5604 0.65
H H16 16 0.1535 0.7356 0.6138 0.65
H H17 16 0.1553 0.3151 0.8816 0.65
H H18 16 0.1920 0.2029 0.0242 1.0
H H19 16 0.2028 0.2768 0.0685 1.0
H H20 16 0.2108 0.2432 0.3321 1.0
C C21 16 0.0544 0.2049 0.2065 1.0
C C22 16 0.0556 0.2071 0.8386 1.0
C C23 16 0.0637 0.1403 0.8695 1.0
C C24 16 0.0638 0.2120 0.7635 1.0
C C25 16 0.0752 0.1586 0.6375 0.65
C C26 16 0.0775 0.4206 0.0785 1.0
C C27 16 0.0797 0.1521 0.7201 1.0
C C28 16 0.0820 0.2097 0.5925 0.35
C C29 16 0.0844 0.9123 0.2471 1.0
C C30 16 0.1013 0.2328 0.1546 1.0
C C31 16 0.1065 0.3767 0.4688 1.0
C C32 16 0.1078 0.6486 0.6126 0.35
C C33 16 0.1325 0.3290 0.4156 1.0
C C34 16 0.1466 0.1877 0.6145 0.65
C C35 16 0.1591 0.1969 0.1315 1.0
C C36 16 0.2067 0.2242 0.0714 1.0
Br Br37 16 0.0525 0.1308 0.9733 1.0
Br Br38 16 0.0920 0.1162 0.4169 1.0
N N39 16 0.0643 0.1421 0.2387 1.0
N N40 16 0.0692 0.0816 0.6097 1.0
]
|
[0.262,0.306,0.406,0.732,0.429,0.516,0.831,0.38,0.683,0.425,0.152,0.272,0.658,0.844,0.949,0.406,0.465,0.563,0.956,0.869,1.0,0.479,0.377,0.339,0.321,0.321,0.281,0.268,0.261,0.226,0.225,0.208,0.197,0.191,0.182,0.175,0.174,0.173,0.166,0.163]
|
COD
|
2231355
|
C28H28Cl2MnN8
|
data_[Mn2H56C56N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [7.7812]
_cell_length_b [12.7910]
_cell_length_c [14.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH28C28(N4Cl)2]
_chemical_formula_sum '[Mn2 H56 C56 N16 Cl4]'
_cell_volume [1367.1711]
_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
[
Mn Mn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0296 0.1786 0.4858 1.0
H H2 4 0.0952 0.7257 0.8157 1.0
H H3 4 0.1002 0.0962 0.2237 1.0
H H4 4 0.1397 0.5835 0.1430 1.0
H H5 4 0.1721 0.6924 0.6632 1.0
H H6 4 0.2361 0.1881 0.6413 1.0
H H7 4 0.2644 0.0354 0.8474 1.0
H H8 4 0.2796 0.2005 0.3731 1.0
H H9 4 0.3263 0.5358 0.8458 1.0
H H10 4 0.3269 0.0846 0.6893 1.0
H H11 4 0.4042 0.6627 0.2748 1.0
H H12 4 0.4079 0.6688 0.9563 1.0
H H13 4 0.4403 0.0942 0.0658 1.0
H H14 4 0.4790 0.2259 0.3784 1.0
C C15 4 0.0182 0.1067 0.4918 1.0
C C16 4 0.0323 0.6839 0.7645 1.0
C C17 4 0.0739 0.6647 0.6801 1.0
C C18 4 0.0835 0.5496 0.0852 1.0
C C19 4 0.1034 0.0572 0.5780 1.0
C C20 4 0.1654 0.0786 0.8264 1.0
C C21 4 0.2038 0.1042 0.2037 1.0
C C22 4 0.2131 0.1191 0.6633 1.0
C C23 4 0.3886 0.1716 0.3631 1.0
C C24 4 0.3906 0.1032 0.1178 1.0
C C25 4 0.3964 0.5210 0.9082 1.0
C C26 4 0.4455 0.6009 0.9742 1.0
C C27 4 0.4485 0.0807 0.4323 1.0
C C28 4 0.4773 0.1413 0.2055 1.0
N N29 4 0.0491 0.0984 0.8773 1.0
N N30 4 0.1216 0.1292 0.7405 1.0
N N31 4 0.2176 0.0793 0.1162 1.0
N N32 4 0.3569 0.1425 0.2605 1.0
Cl Cl33 4 0.2269 0.6344 0.4735 1.0
]
|
[0.31,0.226,0.265,0.454,0.32,0.154,0.469,0.541,0.307,0.211,0.264,0.349,0.232,0.353,0.423,0.303,0.345,0.269,0.376,0.448,1.0,0.709,0.503,0.435,0.401,0.397,0.373,0.369,0.363,0.338,0.333,0.312,0.306,0.294,0.263,0.259,0.259,0.256,0.242,0.238]
|
COD
|
2229675
|
C14H13NO4S
|
data_[H26C28S2N2O8]
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 [5.1588]
_cell_length_b [6.9277]
_cell_length_c [20.0350]
_cell_angle_alpha [83.5740]
_cell_angle_beta [86.3570]
_cell_angle_gamma [72.8240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C14SNO4]
_chemical_formula_sum '[H26 C28 S2 N2 O8]'
_cell_volume [679.4415]
_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 0.0603 0.2444 0.1326 1.0
H H1 2 0.0630 0.4120 0.7033 1.0
H H2 2 0.0787 0.3814 0.8655 1.0
H H3 2 0.1959 0.3755 0.4989 1.0
H H4 2 0.2136 0.6297 0.9653 1.0
H H5 2 0.2960 0.0414 0.6983 1.0
H H6 2 0.3002 0.9789 0.2044 1.0
H H7 2 0.3123 0.1112 0.9369 1.0
H H8 2 0.3254 0.7680 0.6383 1.0
H H9 2 0.3580 0.7703 0.9945 1.0
H H10 2 0.3824 0.9289 0.4465 1.0
H H11 2 0.4022 0.6515 0.3902 1.0
H H12 2 0.4828 0.6589 0.9309 1.0
C C13 2 0.0157 0.2840 0.4469 1.0
C C14 2 0.0281 0.1089 0.4092 1.0
C C15 2 0.0313 0.1180 0.1330 1.0
C C16 2 0.0495 0.2551 0.8656 1.0
C C17 2 0.0578 0.7795 0.3398 1.0
C C18 2 0.1343 0.7721 0.1769 1.0
C C19 2 0.1530 0.9042 0.9093 1.0
C C20 2 0.1608 0.0474 0.6688 1.0
C C21 2 0.1759 0.9595 0.1761 1.0
C C22 2 0.1770 0.8833 0.6334 1.0
C C23 2 0.1892 0.0924 0.9081 1.0
C C24 2 0.2453 0.9345 0.4178 1.0
C C25 2 0.2585 0.7694 0.3837 1.0
C C26 2 0.3169 0.7243 0.9541 1.0
S S27 2 0.2869 0.5744 0.2376 1.0
N N28 2 0.0818 0.6067 0.3038 1.0
O O29 2 0.1931 0.5672 0.5548 1.0
O O30 2 0.2221 0.2721 0.4799 1.0
O O31 2 0.2874 0.3862 0.2153 1.0
O O32 2 0.4644 0.3963 0.7442 1.0
]
|
[0.425,0.344,0.447,0.213,0.221,0.325,0.461,0.439,0.49,0.367,0.442,0.465,0.552,0.374,0.386,0.246,0.476,0.187,0.171,0.277,1.0,0.821,0.744,0.74,0.736,0.658,0.638,0.598,0.59,0.581,0.569,0.551,0.546,0.535,0.527,0.423,0.418,0.402,0.385,0.364]
|
COD
|
2203763
|
C26H23AgF8N2O4S2
|
data_[Ag4H92C104S8N8O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [C2/c]
_cell_length_a [8.7480]
_cell_length_b [19.5030]
_cell_length_c [17.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH23C26S2N2(OF2)4]
_chemical_formula_sum '[Ag4 H92 C104 S8 N8 O16 F32]'
_cell_volume [2932.0482]
_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
[
Ag Ag0 4 0.0000 0.4564 0.7500 1.0
H H1 8 0.0629 0.2336 0.5896 1.0
H H2 8 0.0700 0.1340 0.0160 1.0
H H3 8 0.0770 0.4560 0.4180 1.0
H H4 8 0.0910 0.0050 0.3320 1.0
H H5 8 0.1033 0.2855 0.5250 1.0
H H6 8 0.1110 0.4680 0.9450 1.0
H H7 8 0.1200 0.1050 0.5760 1.0
H H8 8 0.1370 0.0910 0.2100 1.0
H H9 8 0.2150 0.4740 0.0750 1.0
H H10 8 0.2200 0.1170 0.1360 1.0
H H11 8 0.2334 0.2567 0.5841 1.0
H H12 8 0.2430 0.7490 0.5250 0.5
C C13 8 0.0003 0.1033 0.0293 1.0
C C14 8 0.0062 0.3001 0.2054 1.0
C C15 8 0.0153 0.0720 0.1012 1.0
C C16 8 0.0967 0.0262 0.3809 1.0
C C17 8 0.1058 0.3270 0.6291 1.0
C C18 8 0.1179 0.0856 0.5258 1.0
C C19 8 0.1282 0.2711 0.5777 1.0
C C20 8 0.1569 0.4903 0.4284 1.0
C C21 8 0.1592 0.0830 0.1548 1.0
C C22 8 0.1652 0.3164 0.1783 1.0
C C23 8 0.1701 0.3074 0.0894 1.0
C C24 8 0.2145 0.0079 0.4360 1.0
C C25 8 0.2231 0.0357 0.5101 1.0
S S26 8 0.2279 0.4962 0.8329 1.0
N N27 8 0.0886 0.3708 0.6684 1.0
O O28 8 0.1046 0.3504 0.0477 1.0
O O29 8 0.2449 0.7447 0.5704 1.0
F F30 8 0.0345 0.2375 0.3225 1.0
F F31 8 0.0958 0.3455 0.3278 1.0
F F32 8 0.1994 0.3826 0.1964 1.0
F F33 8 0.2320 0.2239 0.7806 1.0
]
|
[0.413,0.587,0.435,0.446,0.326,0.369,0.305,0.579,0.384,0.427,0.401,0.514,0.506,0.409,0.657,0.639,0.53,0.616,0.265,0.162,1.0,0.923,0.797,0.699,0.654,0.643,0.62,0.589,0.587,0.551,0.528,0.526,0.52,0.515,0.514,0.48,0.472,0.463,0.454,0.435]
|
COD
|
2242162
|
C15H10BrN3O2S
|
data_[H80C120S8Br8N24O16]
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
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 [Pbca]
_cell_length_a [8.3755]
_cell_length_b [30.3820]
_cell_length_c [11.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C15SBrN3O2]
_chemical_formula_sum '[H80 C120 S8 Br8 N24 O16]'
_cell_volume [3031.7911]
_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 0.0005 0.0806 0.7227 1.0
H H1 8 0.0232 0.2111 0.6425 1.0
H H2 8 0.0287 0.7389 0.6842 1.0
H H3 8 0.0550 0.1186 0.0416 1.0
H H4 8 0.0892 0.5142 0.1383 1.0
H H5 8 0.1021 0.5612 0.4001 1.0
H H6 8 0.1609 0.5233 0.7202 1.0
H H7 8 0.1820 0.6980 0.1665 1.0
H H8 8 0.2127 0.6949 0.5005 1.0
H H9 8 0.2445 0.5434 0.1457 1.0
C C10 8 0.0117 0.0992 0.9894 1.0
C C11 8 0.0213 0.5766 0.7014 1.0
C C12 8 0.0358 0.0989 0.3863 1.0
C C13 8 0.0365 0.7368 0.8520 1.0
C C14 8 0.0418 0.1046 0.8762 1.0
C C15 8 0.0681 0.7469 0.2476 1.0
C C16 8 0.0822 0.5651 0.4762 1.0
C C17 8 0.1173 0.5423 0.6673 1.0
C C18 8 0.1490 0.5361 0.5542 1.0
C C19 8 0.1585 0.7095 0.2370 1.0
C C20 8 0.1676 0.5303 0.0948 1.0
C C21 8 0.1747 0.7083 0.4355 1.0
C C22 8 0.1894 0.1497 0.3272 1.0
C C23 8 0.2139 0.6892 0.3335 1.0
C C24 8 0.2497 0.5003 0.0125 1.0
S S25 8 0.0720 0.5722 0.0111 1.0
Br Br26 8 0.1741 0.1517 0.8297 1.0
N N27 8 0.0607 0.0904 0.2823 1.0
N N28 8 0.0865 0.7442 0.4463 1.0
N N29 8 0.1627 0.1247 0.2436 1.0
O O30 8 0.1122 0.1357 0.4222 1.0
O O31 8 0.2313 0.5065 0.9124 1.0
]
|
[0.232,0.256,0.25,0.268,0.497,0.244,0.286,0.521,0.612,0.457,0.282,0.317,0.318,0.305,0.269,0.462,0.326,0.258,0.412,0.681,1.0,0.836,0.328,0.264,0.259,0.24,0.207,0.185,0.175,0.154,0.131,0.125,0.124,0.119,0.114,0.114,0.107,0.1,0.099,0.096]
|
COD
|
2236585
|
C19H12BrFO3S
|
data_[H24C38S2Br2O6F2]
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
Br 2.9600 1.1500 0.8825
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 [7.7141]
_cell_length_b [8.1619]
_cell_length_c [13.4046]
_cell_angle_alpha [74.2770]
_cell_angle_beta [86.4100]
_cell_angle_gamma [89.0440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C19SBrO3F]
_chemical_formula_sum '[H24 C38 S2 Br2 O6 F2]'
_cell_volume [810.8033]
_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 0.0533 0.1249 0.1896 1.0
H H1 2 0.0769 0.7176 0.8436 1.0
H H2 2 0.1199 0.2988 0.1094 1.0
H H3 2 0.1210 0.0601 0.5544 1.0
H H4 2 0.1623 0.1704 0.9431 1.0
H H5 2 0.2155 0.2107 0.6643 1.0
H H6 2 0.2575 0.4416 0.9404 1.0
H H7 2 0.2728 0.7677 0.3462 1.0
H H8 2 0.3148 0.4714 0.6955 1.0
H H9 2 0.3606 0.9388 0.1664 1.0
H H10 2 0.3675 0.9052 0.4624 1.0
H H11 2 0.4537 0.4777 0.1121 1.0
C C12 2 0.0435 0.2493 0.1711 1.0
C C13 2 0.0953 0.3126 0.2590 1.0
C C14 2 0.1412 0.2660 0.4249 1.0
C C15 2 0.1483 0.4640 0.2721 1.0
C C16 2 0.1512 0.1771 0.5294 1.0
C C17 2 0.1796 0.4358 0.3818 1.0
C C18 2 0.2060 0.2665 0.5928 1.0
C C19 2 0.2369 0.5316 0.4482 1.0
C C20 2 0.2498 0.4418 0.5554 1.0
C C21 2 0.2788 0.2043 0.9208 1.0
C C22 2 0.2815 0.7059 0.4168 1.0
C C23 2 0.3062 0.5297 0.6243 1.0
C C24 2 0.3356 0.3642 0.9195 1.0
C C25 2 0.3370 0.7881 0.4853 1.0
C C26 2 0.3484 0.6977 0.5898 1.0
C C27 2 0.3827 0.7014 0.1434 1.0
C C28 2 0.3928 0.0953 0.8895 1.0
C C29 2 0.4370 0.8617 0.1440 1.0
C C30 2 0.4937 0.5872 0.1120 1.0
S S31 2 0.1597 0.6499 0.1713 1.0
Br Br32 2 0.4202 0.8135 0.6853 1.0
O O33 2 0.0788 0.7864 0.2057 1.0
O O34 2 0.0904 0.1905 0.3517 1.0
O O35 2 0.0983 0.6115 0.0812 1.0
F F36 2 0.3382 0.9377 0.8917 1.0
]
|
[0.291,0.272,0.286,0.223,0.564,0.253,0.327,0.251,0.169,0.362,0.263,0.282,0.409,0.401,0.308,0.366,0.541,0.884,0.488,0.414,1.0,0.993,0.601,0.561,0.545,0.433,0.373,0.364,0.355,0.348,0.344,0.298,0.295,0.292,0.283,0.275,0.273,0.272,0.261,0.261]
|
COD
|
2013316
|
C38H24Cl2O6
|
data_[H96C152Cl8O24]
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 [C2/c]
_cell_length_a [13.2360]
_cell_length_b [10.7990]
_cell_length_c [21.7750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C19ClO3]
_chemical_formula_sum '[H96 C152 Cl8 O24]'
_cell_volume [3111.5021]
_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 0.0108 0.2490 0.6888 1.0
H H1 8 0.0249 0.4747 0.8091 1.0
H H2 8 0.0297 0.0558 0.2016 1.0
H H3 8 0.0377 0.4535 0.1422 1.0
H H4 8 0.0575 0.2394 0.1517 1.0
H H5 8 0.0667 0.2759 0.5899 1.0
H H6 8 0.1642 0.0759 0.9769 1.0
H H7 8 0.1907 0.4330 0.4680 1.0
H H8 8 0.2008 0.3844 0.9141 1.0
H H9 8 0.2188 0.2470 0.4196 1.0
H H10 8 0.2342 0.3884 0.8102 1.0
H H11 8 0.2431 0.2570 0.6835 1.0
C C12 8 0.0083 0.2306 0.5968 1.0
C C13 8 0.0167 0.3534 0.2199 1.0
C C14 8 0.0172 0.1304 0.2213 1.0
C C15 8 0.0250 0.2153 0.8445 1.0
C C16 8 0.0331 0.4717 0.1856 1.0
C C17 8 0.0340 0.2405 0.1916 1.0
C C18 8 0.0444 0.1791 0.9514 1.0
C C19 8 0.1128 0.1488 0.8359 1.0
C C20 8 0.1304 0.1116 0.9434 1.0
C C21 8 0.1672 0.0969 0.8837 1.0
C C22 8 0.2057 0.4317 0.4265 1.0
C C23 8 0.2110 0.4596 0.8944 1.0
C C24 8 0.2116 0.4755 0.1910 1.0
C C25 8 0.2224 0.3206 0.3976 1.0
C C26 8 0.2309 0.0754 0.7640 1.0
C C27 8 0.2316 0.4623 0.8321 1.0
C C28 8 0.2393 0.4721 0.1268 1.0
C C29 8 0.2446 0.3183 0.3357 1.0
C C30 8 0.2484 0.4269 0.3022 1.0
Cl Cl31 8 0.0014 0.1964 0.4749 1.0
O O32 8 0.1245 0.4629 0.7063 1.0
O O33 8 0.1430 0.1378 0.7758 1.0
O O34 8 0.1898 0.4774 0.5858 1.0
]
|
[0.299,0.48,0.296,0.352,0.354,0.239,0.302,0.362,0.462,0.376,0.252,0.544,0.366,0.565,0.498,0.648,0.172,0.252,0.418,0.769,1.0,0.968,0.686,0.605,0.413,0.361,0.343,0.268,0.247,0.228,0.196,0.193,0.189,0.17,0.17,0.159,0.155,0.149,0.147,0.123]
|
COD
|
2238197
|
C10H14CoN4O8
|
data_[Co1H14C10N4O8]
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 [P-1]
_cell_length_a [5.2934]
_cell_length_b [7.2817]
_cell_length_c [9.6196]
_cell_angle_alpha [79.6730]
_cell_angle_beta [89.8750]
_cell_angle_gamma [72.3210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH14C10(NO2)4]
_chemical_formula_sum '[Co1 H14 C10 N4 O8]'
_cell_volume [347.0124]
_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 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0860 0.5410 0.1220 1.0
H H2 2 0.1268 0.7926 0.8694 1.0
H H3 2 0.2140 0.2810 0.4540 1.0
H H4 2 0.2810 0.4200 0.0620 1.0
H H5 2 0.2908 0.0191 0.0695 1.0
H H6 2 0.2910 0.3590 0.3285 1.0
H H7 2 0.3022 0.9135 0.6625 1.0
C C8 2 0.0299 0.9132 0.8108 1.0
C C9 2 0.1312 0.9860 0.6863 1.0
C C10 2 0.2144 0.9783 0.1543 1.0
C C11 2 0.3458 0.8063 0.2481 1.0
C C12 2 0.3838 0.3309 0.7756 1.0
N N13 2 0.0009 0.1518 0.5992 1.0
N N14 2 0.2411 0.7466 0.3675 1.0
O O15 2 0.2458 0.4748 0.1308 1.0
O O16 2 0.2821 0.4748 0.6773 1.0
O O17 2 0.2822 0.2893 0.8896 1.0
O O18 2 0.3333 0.3129 0.4123 1.0
]
|
[0.338,0.278,0.486,0.459,0.517,0.222,0.161,0.561,0.372,0.665,0.572,0.703,0.694,0.204,0.441,0.391,0.597,0.779,0.489,0.581,1.0,0.349,0.336,0.264,0.256,0.235,0.22,0.181,0.167,0.166,0.163,0.162,0.162,0.146,0.142,0.14,0.14,0.137,0.136,0.135]
|
COD
|
2208572
|
C10H8CdN2O2S2
|
data_[Cd2H16C20S4N4O4]
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
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 [10.0858]
_cell_length_b [3.8057]
_cell_length_c [14.5664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH8C10S2(NO)2]
_chemical_formula_sum '[Cd2 H16 C20 S4 N4 O4]'
_cell_volume [549.4825]
_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
[
Cd Cd0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0164 0.5609 0.1960 1.0
H H2 4 0.0349 0.2309 0.5606 1.0
H H3 4 0.2089 0.7237 0.7923 1.0
H H4 4 0.4134 0.7206 0.2464 1.0
C C5 4 0.1004 0.5352 0.1791 1.0
C C6 4 0.1116 0.1345 0.5973 1.0
C C7 4 0.2147 0.6671 0.2360 1.0
C C8 4 0.2364 0.1650 0.5681 1.0
C C9 4 0.3359 0.6343 0.2083 1.0
S S10 4 0.2510 0.1355 0.9646 1.0
N N11 4 0.3455 0.0233 0.6257 1.0
O O12 4 0.4689 0.0275 0.6023 1.0
]
|
[0.246,0.294,0.846,0.631,0.291,0.464,0.137,0.36,0.382,0.26,0.379,0.942,0.498,0.831,0.891,0.941,0.276,0.693,0.571,0.372,1.0,0.99,0.911,0.822,0.726,0.614,0.603,0.584,0.518,0.496,0.473,0.451,0.394,0.393,0.35,0.337,0.321,0.316,0.31,0.307]
|
COD
|
2242481
|
F6Rb2Re
|
data_[Rb2Re1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9926]
_cell_length_b [5.9926]
_cell_length_c [4.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2ReF6]
_chemical_formula_sum '[Rb2 Re1 F6]'
_cell_volume [146.7207]
_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
[
Rb Rb0 2 0.3333 0.6667 0.2971 1.0
Re Re1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1575 0.3151 0.7769 1.0
]
|
[0.683,0.331,0.948,0.44,0.688,0.559,0.952,0.588,0.756,0.93,0.834,0.588,0.896,0.809,0.952,0.19,0.19,0.514,0.756,0.559,1.0,0.77,0.616,0.563,0.497,0.441,0.404,0.382,0.379,0.289,0.24,0.227,0.219,0.2,0.18,0.168,0.11,0.087,0.083,0.083]
|
COD
|
2220549
|
C12H6FeO4
|
data_[Fe4H24C48O16]
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 [4.7863]
_cell_length_b [14.8940]
_cell_length_c [14.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH6(C3O)4]
_chemical_formula_sum '[Fe4 H24 C48 O16]'
_cell_volume [960.0973]
_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 0.2512 0.5591 0.5012 1.0
H H1 4 0.0818 0.0708 0.5041 1.0
H H2 4 0.1276 0.2224 0.5407 1.0
H H3 4 0.1571 0.6008 0.2353 1.0
H H4 4 0.1700 0.2044 0.3674 1.0
H H5 4 0.2060 0.5152 0.7579 1.0
H H6 4 0.4192 0.5332 0.1037 1.0
C C7 4 0.0004 0.2254 0.3166 1.0
C C8 4 0.0507 0.6836 0.6958 1.0
C C9 4 0.1528 0.1212 0.8777 1.0
C C10 4 0.1958 0.6633 0.2450 1.0
C C11 4 0.2385 0.0914 0.5597 1.0
C C12 4 0.2672 0.1814 0.5809 1.0
C C13 4 0.2959 0.6510 0.7757 1.0
C C14 4 0.3363 0.5578 0.7992 1.0
C C15 4 0.3555 0.1217 0.1184 1.0
C C16 4 0.4394 0.0289 0.6196 1.0
C C17 4 0.4431 0.6916 0.3192 1.0
C C18 4 0.4963 0.7141 0.8376 1.0
O O19 4 0.0358 0.0549 0.9090 1.0
O O20 4 0.0822 0.1333 0.0942 1.0
O O21 4 0.4238 0.1384 0.9060 1.0
O O22 4 0.4780 0.0526 0.0942 1.0
]
|
[0.551,0.692,0.549,0.761,0.457,0.778,0.59,0.51,0.674,0.59,0.755,0.605,0.653,0.774,0.715,0.769,0.719,0.816,0.368,0.552,1.0,0.942,0.907,0.821,0.807,0.804,0.801,0.792,0.736,0.734,0.713,0.653,0.651,0.644,0.62,0.608,0.602,0.599,0.59,0.582]
|
COD
|
2222006
|
C8H14N2O
|
data_[H112C64N16O8]
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-42_1c]
_cell_length_a [19.5710]
_cell_length_b [19.5710]
_cell_length_c [4.8819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H14C8N2O]
_chemical_formula_sum '[H112 C64 N16 O8]'
_cell_volume [1869.8851]
_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 0.0036 0.1712 0.4572 1.0
H H1 8 0.0184 0.6353 0.5660 1.0
H H2 8 0.0326 0.1247 0.6913 1.0
H H3 8 0.0380 0.4065 0.4113 1.0
H H4 8 0.0391 0.5847 0.3315 1.0
H H5 8 0.0813 0.1749 0.5345 1.0
H H6 8 0.0943 0.8290 0.6442 1.0
H H7 8 0.1016 0.3351 0.1350 1.0
H H8 8 0.1163 0.8405 0.9495 1.0
H H9 8 0.1229 0.6755 0.3489 1.0
H H10 8 0.1442 0.7774 0.7865 1.0
H H11 8 0.1511 0.7266 0.1743 1.0
H H12 8 0.1683 0.2470 0.7901 1.0
H H13 8 0.2229 0.2543 0.5921 1.0
C C14 8 0.0018 0.3268 0.1859 1.0
C C15 8 0.0051 0.6165 0.3924 1.0
C C16 8 0.0205 0.2236 0.8109 1.0
C C17 8 0.0359 0.1686 0.6049 1.0
C C18 8 0.0452 0.7647 0.9090 1.0
C C19 8 0.0549 0.7121 0.1011 1.0
C C20 8 0.0640 0.3101 0.0762 1.0
C C21 8 0.1055 0.8067 0.8136 1.0
N N22 8 0.0751 0.2606 0.8906 1.0
N N23 8 0.1192 0.6963 0.1961 1.0
O O24 8 0.2110 0.2411 0.7514 1.0
]
|
[0.258,0.201,0.257,0.231,0.411,0.291,0.1,0.367,0.712,0.667,0.941,0.516,0.462,0.55,0.329,0.208,0.142,0.272,0.441,0.718,1.0,0.98,0.577,0.434,0.41,0.375,0.346,0.325,0.241,0.232,0.232,0.222,0.188,0.182,0.177,0.175,0.171,0.16,0.154,0.15]
|
COD
|
2211967
|
C17H15BrO4S
|
data_[H60C68S4Br4O16]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.5539]
_cell_length_b [11.1125]
_cell_length_c [9.1650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17SBrO4]
_chemical_formula_sum '[H60 C68 S4 Br4 O16]'
_cell_volume [1659.8330]
_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 0.0766 0.6681 0.0389 1.0
H H1 4 0.1070 0.0399 0.2056 1.0
H H2 4 0.1353 0.5908 0.6753 1.0
H H3 4 0.1890 0.5382 0.3925 1.0
H H4 4 0.2037 0.1106 0.7117 1.0
H H5 4 0.2150 0.0650 0.3985 1.0
H H6 4 0.2660 0.6740 0.8563 1.0
H H7 4 0.3218 0.2366 0.0299 1.0
H H8 4 0.3312 0.6056 0.6498 1.0
H H9 4 0.3804 0.0475 0.9806 1.0
H H10 4 0.4361 0.2463 0.3005 1.0
H H11 4 0.4558 0.6337 0.2317 1.0
H H12 4 0.4757 0.2317 0.9667 1.0
H H13 4 0.4830 0.6781 0.6605 1.0
H H14 4 0.4959 0.5808 0.1020 1.0
C C15 4 0.0105 0.0674 0.6929 1.0
C C16 4 0.0775 0.5818 0.8528 1.0
C C17 4 0.0776 0.1202 0.6504 1.0
C C18 4 0.1112 0.6387 0.9775 1.0
C C19 4 0.1319 0.5325 0.7527 1.0
C C20 4 0.1451 0.5022 0.3307 1.0
C C21 4 0.1534 0.0816 0.7285 1.0
C C22 4 0.1983 0.6569 0.0218 1.0
C C23 4 0.2184 0.5027 0.8314 1.0
C C24 4 0.2556 0.6096 0.9236 1.0
C C25 4 0.2707 0.0341 0.2228 1.0
C C26 4 0.3138 0.1645 0.0769 1.0
C C27 4 0.3184 0.5241 0.6439 1.0
C C28 4 0.3357 0.5766 0.0217 1.0
C C29 4 0.3461 0.0617 0.0490 1.0
C C30 4 0.4663 0.6490 0.1325 1.0
C C31 4 0.4869 0.2452 0.8686 1.0
S S32 4 0.0456 0.5343 0.3335 1.0
Br Br33 4 0.0767 0.2329 0.4986 1.0
O O34 4 0.2257 0.7106 0.1356 1.0
O O35 4 0.2668 0.1521 0.1840 1.0
O O36 4 0.3486 0.0171 0.5838 1.0
O O37 4 0.3889 0.6654 0.0301 1.0
]
|
[0.215,0.383,0.292,0.453,0.801,0.268,0.428,0.816,0.448,0.562,0.251,0.306,0.712,0.853,0.524,0.748,0.274,0.553,0.629,0.531,1.0,0.814,0.745,0.721,0.673,0.668,0.664,0.604,0.564,0.553,0.54,0.534,0.521,0.494,0.493,0.474,0.468,0.461,0.438,0.418]
|
COD
|
2219301
|
C17H22N4S
|
data_[H176C136S8N32]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1939]
_cell_length_b [30.9870]
_cell_length_c [11.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H22C17SN4]
_chemical_formula_sum '[H176 C136 S8 N32]'
_cell_volume [3257.4765]
_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 0.0016 0.6417 0.1954 1.0
H H1 8 0.0134 0.6819 0.9002 1.0
H H2 8 0.0240 0.1365 0.9742 1.0
H H3 8 0.0614 0.5020 0.7075 1.0
H H4 8 0.0636 0.1272 0.4250 1.0
H H5 8 0.0747 0.0479 0.1888 1.0
H H6 8 0.1099 0.5774 0.4683 1.0
H H7 8 0.1202 0.0237 0.6377 1.0
H H8 8 0.1227 0.5557 0.1095 1.0
H H9 8 0.1233 0.1808 0.8205 1.0
H H10 8 0.1260 0.2087 0.6310 1.0
H H11 8 0.1331 0.1582 0.6273 1.0
H H12 8 0.1338 0.1110 0.3080 1.0
H H13 8 0.1363 0.0105 0.0174 1.0
H H14 8 0.1398 0.1976 0.3856 1.0
H H15 8 0.1485 0.5473 0.9759 1.0
H H16 8 0.1579 0.6304 0.8439 1.0
H H17 8 0.1592 0.0329 0.5067 1.0
H H18 8 0.1964 0.0230 0.2569 1.0
H H19 8 0.2094 0.0708 0.7861 1.0
H H20 8 0.2247 0.6669 0.3872 1.0
H H21 8 0.2462 0.0777 0.0453 1.0
C C22 8 0.0328 0.1808 0.7753 1.0
C C23 8 0.0396 0.6236 0.5785 1.0
C C24 8 0.0528 0.6402 0.6910 1.0
C C25 8 0.0530 0.7201 0.6893 1.0
C C26 8 0.0734 0.1826 0.6465 1.0
C C27 8 0.0864 0.1349 0.3458 1.0
C C28 8 0.1202 0.5879 0.5440 1.0
C C29 8 0.1279 0.0213 0.1937 1.0
C C30 8 0.1478 0.6199 0.7682 1.0
C C31 8 0.1772 0.7237 0.0797 1.0
C C32 8 0.1868 0.1739 0.3451 1.0
C C33 8 0.1952 0.5521 0.0498 1.0
C C34 8 0.2003 0.0279 0.5837 1.0
C C35 8 0.2087 0.0136 0.0797 1.0
C C36 8 0.2160 0.5675 0.6202 1.0
C C37 8 0.2250 0.1879 0.2243 1.0
C C38 8 0.2280 0.5839 0.7331 1.0
S S39 8 0.0676 0.7333 0.5394 1.0
N N40 8 0.1194 0.7453 0.7625 1.0
N N41 8 0.1880 0.1692 0.1258 1.0
N N42 8 0.1892 0.7228 0.1986 1.0
N N43 8 0.2493 0.6920 0.0314 1.0
]
|
[0.283,0.231,0.24,0.235,0.309,0.663,0.514,0.175,0.478,0.472,0.233,0.172,0.264,0.444,0.205,0.183,0.323,0.678,0.456,0.288,1.0,0.809,0.553,0.451,0.345,0.279,0.276,0.206,0.194,0.187,0.182,0.182,0.173,0.17,0.167,0.164,0.163,0.153,0.152,0.15]
|
COD
|
2235127
|
C13H17BrN2
|
data_[H68C52Br4N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1009]
_cell_length_b [10.6538]
_cell_length_c [9.6611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C13BrN2]
_chemical_formula_sum '[H68 C52 Br4 N8]'
_cell_volume [1326.8127]
_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 0.0156 0.7349 0.5196 1.0
H H1 4 0.0699 0.5308 0.2213 1.0
H H2 4 0.0828 0.5065 0.9397 1.0
H H3 4 0.1580 0.1745 0.2451 1.0
H H4 4 0.1669 0.7274 0.1829 1.0
H H5 4 0.2002 0.6580 0.8916 1.0
H H6 4 0.2210 0.2030 0.3995 1.0
H H7 4 0.2382 0.2109 0.7699 1.0
H H8 4 0.3140 0.5838 0.4546 1.0
H H9 4 0.3353 0.7131 0.5392 1.0
H H10 4 0.3882 0.5904 0.8731 1.0
H H11 4 0.4065 0.7113 0.7823 1.0
H H12 4 0.4103 0.1100 0.4543 1.0
H H13 4 0.4181 0.2376 0.3695 1.0
H H14 4 0.4305 0.6271 0.5143 1.0
H H15 4 0.4635 0.1100 0.3175 1.0
H H16 4 0.4881 0.5982 0.7992 1.0
C C17 4 0.0216 0.0301 0.7414 1.0
C C18 4 0.0293 0.6884 0.6048 1.0
C C19 4 0.0410 0.0973 0.8672 1.0
C C20 4 0.0687 0.5527 0.8543 1.0
C C21 4 0.1189 0.7107 0.7016 1.0
C C22 4 0.1317 0.0730 0.9696 1.0
C C23 4 0.1384 0.6428 0.8256 1.0
C C24 4 0.2070 0.0549 0.0574 1.0
C C25 4 0.2243 0.2036 0.2990 1.0
C C26 4 0.2936 0.0374 0.1688 1.0
C C27 4 0.3592 0.6266 0.5321 1.0
C C28 4 0.4082 0.1466 0.3608 1.0
C C29 4 0.4145 0.6200 0.7901 1.0
Br Br30 4 0.3139 0.5230 0.1558 1.0
N N31 4 0.3076 0.1201 0.2728 1.0
N N32 4 0.3559 0.5604 0.6638 1.0
]
|
[0.313,0.374,0.185,0.248,0.323,0.251,0.365,0.389,0.28,0.279,0.476,0.153,0.3,0.303,0.421,0.82,0.514,0.519,0.583,0.312,1.0,0.839,0.805,0.662,0.635,0.61,0.587,0.558,0.512,0.509,0.497,0.492,0.465,0.461,0.438,0.427,0.424,0.412,0.412,0.41]
|
COD
|
2232806
|
C16H16N2O4
|
data_[H64C64N8O16]
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 [12.1323]
_cell_length_b [12.9727]
_cell_length_c [9.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H64 C64 N8 O16]'
_cell_volume [1398.9432]
_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 0.0427 0.7345 0.7380 1.0
H H1 4 0.0565 0.0006 0.7150 1.0
H H2 4 0.0817 0.0171 0.1624 1.0
H H3 4 0.1039 0.0790 0.0365 1.0
H H4 4 0.1995 0.0817 0.2025 1.0
H H5 4 0.2022 0.2205 0.0362 1.0
H H6 4 0.2331 0.5735 0.0117 1.0
H H7 4 0.2434 0.6128 0.4677 1.0
H H8 4 0.2554 0.1131 0.5004 1.0
H H9 4 0.2597 0.7299 0.0519 1.0
H H10 4 0.3184 0.0355 0.9036 1.0
H H11 4 0.3518 0.2110 0.8992 1.0
H H12 4 0.4511 0.5645 0.9033 1.0
H H13 4 0.4535 0.1461 0.8792 1.0
H H14 4 0.4715 0.5818 0.1597 1.0
H H15 4 0.4779 0.2394 0.4345 1.0
C C16 4 0.0512 0.1551 0.6964 1.0
C C17 4 0.0852 0.0563 0.6785 1.0
C C18 4 0.0959 0.2397 0.6441 1.0
C C19 4 0.1153 0.0789 0.1405 1.0
C C20 4 0.1629 0.0398 0.6051 1.0
C C21 4 0.1726 0.2237 0.5713 1.0
C C22 4 0.2040 0.5629 0.0863 1.0
C C23 4 0.2050 0.1238 0.5508 1.0
C C24 4 0.2910 0.6966 0.7415 1.0
C C25 4 0.2997 0.5733 0.5426 1.0
C C26 4 0.3380 0.6039 0.6923 1.0
C C27 4 0.3447 0.0157 0.0039 1.0
C C28 4 0.4243 0.5445 0.8031 1.0
C C29 4 0.4291 0.0750 0.1155 1.0
C C30 4 0.4366 0.1983 0.9384 1.0
C C31 4 0.4703 0.0435 0.2657 1.0
N N32 4 0.2014 0.6391 0.1693 1.0
N N33 4 0.2456 0.7297 0.1352 1.0
O O34 4 0.0265 0.6693 0.7345 1.0
O O35 4 0.0570 0.1667 0.1706 1.0
O O36 4 0.2947 0.7040 0.8702 1.0
O O37 4 0.4761 0.1643 0.0904 1.0
]
|
[0.188,0.27,0.38,0.32,0.32,0.281,0.533,0.43,0.282,0.226,0.458,0.188,0.511,0.255,0.27,0.369,0.347,0.552,0.523,0.716,1.0,0.965,0.571,0.456,0.336,0.322,0.213,0.206,0.205,0.196,0.183,0.18,0.179,0.169,0.167,0.15,0.143,0.141,0.14,0.139]
|
COD
|
2203243
|
C14H28O2S4
|
data_[H56C28S8O4]
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 [10.5512]
_cell_length_b [10.4538]
_cell_length_c [8.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C7S2O]
_chemical_formula_sum '[H56 C28 S8 O4]'
_cell_volume [905.9823]
_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 0.0301 0.7477 0.1838 1.0
H H1 4 0.0477 0.5062 0.3098 1.0
H H2 4 0.0743 0.0942 0.5556 1.0
H H3 4 0.0799 0.6498 0.5619 1.0
H H4 4 0.1279 0.1023 0.8937 1.0
H H5 4 0.1339 0.6449 0.9000 1.0
H H6 4 0.1575 0.2003 0.6409 1.0
H H7 4 0.2308 0.6891 0.7684 1.0
H H8 4 0.3108 0.2471 0.4496 1.0
H H9 4 0.3862 0.6692 0.4421 1.0
H H10 4 0.3915 0.2079 0.2986 1.0
H H11 4 0.3980 0.5057 0.9020 1.0
H H12 4 0.4419 0.6591 0.6199 1.0
H H13 4 0.4776 0.1132 0.0275 1.0
C C14 4 0.0513 0.6625 0.6723 1.0
C C15 4 0.0689 0.0840 0.8048 1.0
C C16 4 0.1329 0.1110 0.6454 1.0
C C17 4 0.1603 0.6321 0.7887 1.0
C C18 4 0.3267 0.0511 0.4256 1.0
C C19 4 0.3746 0.1881 0.4115 1.0
C C20 4 0.4619 0.6753 0.5083 1.0
S S21 4 0.2099 0.0316 0.2614 1.0
S S22 4 0.2718 0.0105 0.6272 1.0
O O23 4 0.4864 0.2012 0.5060 1.0
]
|
[0.34,0.309,0.224,0.497,0.624,0.479,0.319,0.5,0.883,0.526,0.504,0.581,0.971,0.682,0.794,0.782,0.537,0.644,0.547,0.637,1.0,0.96,0.098,0.088,0.085,0.083,0.082,0.075,0.073,0.072,0.066,0.065,0.065,0.061,0.061,0.059,0.057,0.057,0.056,0.055]
|
COD
|
2242457
|
C19H15N5O9S3
|
data_[H30C38S6N10O18]
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 [10.0399]
_cell_length_b [10.7585]
_cell_length_c [11.3372]
_cell_angle_alpha [85.6070]
_cell_angle_beta [71.3690]
_cell_angle_gamma [77.1150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C19S3N5O9]
_chemical_formula_sum '[H30 C38 S6 N10 O18]'
_cell_volume [1131.1676]
_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 0.0036 0.2727 0.3995 1.0
H H1 2 0.0849 0.0799 0.4907 1.0
H H2 2 0.1042 0.0484 0.1574 1.0
H H3 2 0.1304 0.8495 0.7311 1.0
H H4 2 0.1480 0.3392 0.2103 1.0
H H5 2 0.1816 0.4289 0.4679 1.0
H H6 2 0.2540 0.8362 0.0270 1.0
H H7 2 0.2792 0.4475 0.9290 1.0
H H8 2 0.2930 0.1380 0.8060 1.0
H H9 2 0.3252 0.9419 0.7122 1.0
H H10 2 0.3540 0.6291 0.9263 1.0
H H11 2 0.3725 0.2748 0.4983 1.0
H H12 2 0.3901 0.6996 0.5941 1.0
H H13 2 0.4570 0.0192 0.1998 1.0
H H14 2 0.4637 0.6378 0.2538 1.0
C C15 2 0.0245 0.0111 0.1649 1.0
C C16 2 0.0427 0.8949 0.1104 1.0
C C17 2 0.0739 0.1601 0.8794 1.0
C C18 2 0.0953 0.2214 0.3595 1.0
C C19 2 0.1144 0.9294 0.7693 1.0
C C20 2 0.1425 0.1075 0.4135 1.0
C C21 2 0.1583 0.7133 0.0003 1.0
C C22 2 0.1811 0.2611 0.2473 1.0
C C23 2 0.2134 0.1007 0.8133 1.0
C C24 2 0.2313 0.9847 0.7583 1.0
C C25 2 0.2760 0.0348 0.3519 1.0
C C26 2 0.2780 0.4386 0.4306 1.0
C C27 2 0.3080 0.5439 0.3573 1.0
C C28 2 0.3161 0.1863 0.1888 1.0
C C29 2 0.3657 0.0711 0.2398 1.0
C C30 2 0.3910 0.3480 0.4486 1.0
C C31 2 0.4429 0.5289 0.6771 1.0
C C32 2 0.4459 0.5640 0.3027 1.0
C C33 2 0.4680 0.6369 0.6058 1.0
S S34 2 0.0167 0.3055 0.9587 1.0
S S35 2 0.2649 0.5085 0.7487 1.0
S S36 2 0.4265 0.2419 0.0483 1.0
N N37 2 0.1726 0.8202 0.0405 1.0
N N38 2 0.1882 0.6384 0.3345 1.0
N N39 2 0.2383 0.5176 0.9000 1.0
N N40 2 0.2697 0.6270 0.9349 1.0
N N41 2 0.3264 0.9130 0.4076 1.0
O O42 2 0.0673 0.6165 0.3756 1.0
O O43 2 0.1708 0.6151 0.7147 1.0
O O44 2 0.2162 0.7348 0.2755 1.0
O O45 2 0.2369 0.8655 0.4877 1.0
O O46 2 0.2548 0.3812 0.7320 1.0
O O47 2 0.3417 0.2655 0.9633 1.0
O O48 2 0.4446 0.8581 0.9923 1.0
O O49 2 0.4547 0.3604 0.0808 1.0
O O50 2 0.4550 0.8649 0.3716 1.0
]
|
[0.24,0.336,0.239,0.491,0.415,0.214,0.27,0.209,0.375,0.641,0.371,0.371,0.196,0.625,0.28,0.21,0.213,0.262,0.365,0.42,1.0,0.895,0.711,0.564,0.553,0.535,0.53,0.527,0.525,0.524,0.487,0.483,0.454,0.453,0.445,0.436,0.427,0.416,0.407,0.405]
|
COD
|
2238361
|
C30H30F2N2O4
|
data_[H120C120N8O16F8]
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 [22.1215]
_cell_length_b [10.8620]
_cell_length_c [11.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15NO2F]
_chemical_formula_sum '[H120 C120 N8 O16 F8]'
_cell_volume [2687.7727]
_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 0.0235 0.7017 0.6017 1.0
H H1 4 0.0258 0.1644 0.0919 1.0
H H2 4 0.0827 0.0313 0.5411 1.0
H H3 4 0.0885 0.6323 0.9105 1.0
H H4 4 0.1175 0.7201 0.7413 1.0
H H5 4 0.1262 0.5058 0.3284 1.0
H H6 4 0.1614 0.2477 0.8262 1.0
H H7 4 0.1665 0.0896 0.1954 1.0
H H8 4 0.1756 0.5439 0.5214 1.0
H H9 4 0.1850 0.7062 0.0726 1.0
H H10 4 0.1934 0.6412 0.1979 1.0
H H11 4 0.2227 0.7425 0.8764 1.0
H H12 4 0.2331 0.5997 0.8697 1.0
H H13 4 0.2702 0.1303 0.0818 1.0
H H14 4 0.2789 0.6017 0.1046 1.0
H H15 4 0.2907 0.7437 0.0945 1.0
H H16 4 0.2957 0.1839 0.6029 1.0
H H17 4 0.2961 0.6209 0.3074 1.0
H H18 4 0.3152 0.2321 0.3265 1.0
H H19 4 0.3201 0.6336 0.7782 1.0
H H20 4 0.3280 0.6992 0.9033 1.0
H H21 4 0.3815 0.5821 0.2058 1.0
H H22 4 0.3966 0.5274 0.4089 1.0
H H23 4 0.4004 0.7185 0.2399 1.0
H H24 4 0.4029 0.5104 0.6124 1.0
H H25 4 0.4186 0.1917 0.7051 1.0
H H26 4 0.4427 0.0392 0.3073 1.0
H H27 4 0.4565 0.7465 0.4355 1.0
H H28 4 0.4588 0.2443 0.8984 1.0
H H29 4 0.4669 0.0495 0.6023 1.0
C C30 4 0.0147 0.6403 0.4314 1.0
C C31 4 0.0443 0.6623 0.5472 1.0
C C32 4 0.0463 0.5826 0.3530 1.0
C C33 4 0.1000 0.0420 0.4720 1.0
C C34 4 0.1036 0.5554 0.8936 1.0
C C35 4 0.1047 0.6262 0.5822 1.0
C C36 4 0.1058 0.5454 0.3836 1.0
C C37 4 0.1225 0.1536 0.4447 1.0
C C38 4 0.1293 0.5390 0.7903 1.0
C C39 4 0.1351 0.5680 0.4993 1.0
C C40 4 0.1363 0.6481 0.7096 1.0
C C41 4 0.1471 0.1747 0.3429 1.0
C C42 4 0.1502 0.0771 0.2653 1.0
C C43 4 0.2089 0.7061 0.1520 1.0
C C44 4 0.2378 0.6775 0.8300 1.0
C C45 4 0.2754 0.6807 0.1429 1.0
C C46 4 0.2829 0.0818 0.9103 1.0
C C47 4 0.2835 0.1659 0.0157 1.0
C C48 4 0.3000 0.2170 0.5289 1.0
C C49 4 0.3047 0.6992 0.8234 1.0
C C50 4 0.3242 0.1286 0.4469 1.0
C C51 4 0.3786 0.6472 0.2632 1.0
C C52 4 0.4067 0.6058 0.3852 1.0
C C53 4 0.4389 0.5474 0.6487 1.0
C C54 4 0.4440 0.6705 0.4611 1.0
C C55 4 0.4546 0.1550 0.7417 1.0
C C56 4 0.4629 0.5172 0.7655 1.0
C C57 4 0.4682 0.6323 0.5852 1.0
C C58 4 0.4787 0.1862 0.8579 1.0
C C59 4 0.4834 0.0707 0.6802 1.0
N N60 4 0.2021 0.6752 0.7096 1.0
N N61 4 0.3121 0.6799 0.2643 1.0
O O62 4 0.2717 0.5285 0.4266 1.0
O O63 4 0.2946 0.1237 0.8124 1.0
O O64 4 0.3269 0.1608 0.3370 1.0
O O65 4 0.3410 0.0277 0.4846 1.0
F F66 4 0.0183 0.5625 0.2391 1.0
F F67 4 0.1207 0.2489 0.5226 1.0
]
|
[0.333,0.332,0.661,0.128,0.378,0.278,0.624,0.567,0.382,0.383,0.568,0.471,0.21,0.41,0.209,0.474,0.328,0.677,0.163,0.571,1.0,0.607,0.565,0.55,0.451,0.451,0.296,0.293,0.277,0.259,0.254,0.236,0.234,0.228,0.22,0.196,0.195,0.191,0.187,0.184]
|
COD
|
2230637
|
C19H15N3
|
data_[H60C76N12]
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 [9.8960]
_cell_length_b [11.0380]
_cell_length_c [14.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N3]
_chemical_formula_sum '[H60 C76 N12]'
_cell_volume [1506.3211]
_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 0.0247 0.5655 0.8241 1.0
H H1 4 0.0509 0.6720 0.5946 1.0
H H2 4 0.1301 0.2154 0.8336 1.0
H H3 4 0.1334 0.1277 0.5644 1.0
H H4 4 0.1345 0.5130 0.4046 1.0
H H5 4 0.1673 0.0875 0.2922 1.0
H H6 4 0.1793 0.6932 0.3136 1.0
H H7 4 0.1931 0.6762 0.0634 1.0
H H8 4 0.1947 0.1066 0.0387 1.0
H H9 4 0.2413 0.0312 0.5465 1.0
H H10 4 0.3005 0.6339 0.8019 1.0
H H11 4 0.3792 0.0550 0.1623 1.0
H H12 4 0.3856 0.5438 0.2521 1.0
H H13 4 0.4475 0.1958 0.4394 1.0
H H14 4 0.4877 0.5799 0.9252 1.0
C C15 4 0.0089 0.0140 0.3408 1.0
C C16 4 0.0351 0.7485 0.1112 1.0
C C17 4 0.0723 0.2230 0.3461 1.0
C C18 4 0.0945 0.1056 0.3217 1.0
C C19 4 0.0994 0.5392 0.1159 1.0
C C20 4 0.1201 0.6574 0.0925 1.0
C C21 4 0.1908 0.0604 0.5935 1.0
C C22 4 0.2095 0.5339 0.4541 1.0
C C23 4 0.2448 0.0365 0.0336 1.0
C C24 4 0.2531 0.7150 0.3637 1.0
C C25 4 0.2886 0.6419 0.4461 1.0
C C26 4 0.3255 0.6828 0.8566 1.0
C C27 4 0.3566 0.0043 0.1085 1.0
C C28 4 0.3770 0.0401 0.7479 1.0
C C29 4 0.4009 0.6718 0.5241 1.0
C C30 4 0.4338 0.5969 0.6069 1.0
C C31 4 0.4384 0.6501 0.9314 1.0
C C32 4 0.4501 0.1228 0.8090 1.0
C C33 4 0.4769 0.7188 0.0123 1.0
N N34 4 0.2899 0.1032 0.6802 1.0
N N35 4 0.3058 0.2222 0.6968 1.0
N N36 4 0.4044 0.2340 0.7762 1.0
]
|
[0.24,0.277,0.213,0.21,0.326,0.142,0.286,0.323,0.232,0.238,0.471,0.283,0.31,0.318,0.369,0.347,0.273,0.374,0.287,0.341,1.0,0.642,0.57,0.517,0.385,0.332,0.275,0.254,0.235,0.193,0.183,0.16,0.152,0.15,0.14,0.139,0.135,0.133,0.132,0.129]
|
COD
|
2208788
|
C15H17N5O2
|
data_[H34C30N10O4]
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 [7.0800]
_cell_length_b [8.7574]
_cell_length_c [13.0492]
_cell_angle_alpha [102.3690]
_cell_angle_beta [103.5110]
_cell_angle_gamma [92.8830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C15N5O2]
_chemical_formula_sum '[H34 C30 N10 O4]'
_cell_volume [764.1293]
_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 0.0419 0.7629 0.4356 1.0
H H1 2 0.0754 0.2683 0.2338 1.0
H H2 2 0.1244 0.2636 0.4366 1.0
H H3 2 0.1432 0.4426 0.2978 1.0
H H4 2 0.1504 0.1221 0.0238 1.0
H H5 2 0.1910 0.8887 0.2851 1.0
H H6 2 0.2669 0.1538 0.7671 1.0
H H7 2 0.2777 0.0568 0.6532 1.0
H H8 2 0.3245 0.0403 0.2910 1.0
H H9 2 0.3388 0.1017 0.9807 1.0
H H10 2 0.3389 0.5764 0.7316 1.0
H H11 2 0.3434 0.2321 0.0846 1.0
H H12 2 0.3476 0.9892 0.7561 1.0
H H13 2 0.3598 0.7010 0.4573 1.0
H H14 2 0.3676 0.9535 0.3860 1.0
H H15 2 0.4702 0.7483 0.2865 1.0
H H16 2 0.4951 0.3942 0.3963 1.0
C C17 2 0.0026 0.7091 0.5717 1.0
C C18 2 0.0293 0.3683 0.2599 1.0
C C19 2 0.0882 0.6522 0.6605 1.0
C C20 2 0.1022 0.7260 0.4956 1.0
C C21 2 0.1750 0.6618 0.9307 1.0
C C22 2 0.2366 0.5534 0.9891 1.0
C C23 2 0.2782 0.6142 0.6721 1.0
C C24 2 0.2904 0.1276 0.0445 1.0
C C25 2 0.2912 0.6883 0.5082 1.0
C C26 2 0.2999 0.8657 0.0653 1.0
C C27 2 0.3221 0.9396 0.3089 1.0
C C28 2 0.3343 0.6038 0.1009 1.0
C C29 2 0.3406 0.0832 0.7292 1.0
C C30 2 0.3776 0.6322 0.5956 1.0
C C31 2 0.4546 0.8383 0.2529 1.0
N N32 2 0.0752 0.5772 0.8327 1.0
N N33 2 0.0768 0.4205 0.8306 1.0
N N34 2 0.1742 0.4055 0.9248 1.0
N N35 2 0.2055 0.8208 0.9640 1.0
N N36 2 0.3612 0.7711 0.1357 1.0
O O37 2 0.3487 0.0169 0.1114 1.0
O O38 2 0.3886 0.5216 0.1645 1.0
]
|
[0.293,0.175,0.263,0.28,0.312,0.327,0.233,0.241,0.08,0.207,0.34,0.542,0.286,0.115,0.604,0.184,0.473,0.186,0.313,0.436,1.0,0.799,0.66,0.638,0.583,0.5,0.436,0.269,0.241,0.227,0.225,0.223,0.2,0.194,0.192,0.192,0.17,0.166,0.164,0.162]
|
COD
|
2239409
|
C9H28Cl4IrP3
|
data_[P12H112Ir4C36Cl16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1814]
_cell_length_b [9.8502]
_cell_length_c [13.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P3H28IrC9Cl4]
_chemical_formula_sum '[P12 H112 Ir4 C36 Cl16]'
_cell_volume [1957.1064]
_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 8 0.0076 0.4953 0.2279 0.5
P P1 8 0.1894 0.0341 0.4815 1.0
H H2 8 0.0236 0.2979 0.3207 0.5
H H3 8 0.0366 0.4618 0.1652 0.5
H H4 8 0.0474 0.0896 0.4228 1.0
H H5 8 0.0560 0.3864 0.1375 0.5
H H6 8 0.0575 0.3129 0.8413 0.5
H H7 8 0.0575 0.3707 0.8632 0.5
H H8 8 0.0677 0.0665 0.8993 1.0
H H9 8 0.0695 0.2995 0.2401 0.5
H H10 8 0.1071 0.0499 0.3287 1.0
H H11 8 0.1100 0.0158 0.6297 1.0
H H12 8 0.1127 0.3672 0.7477 0.5
H H13 8 0.1197 0.3524 0.7678 0.5
H H14 8 0.1215 0.4409 0.8564 0.5
H H15 8 0.1260 0.1314 0.0822 1.0
H H16 8 0.1290 0.4844 0.8386 0.5
H H17 8 0.1903 0.3899 0.0266 1.0
H H18 8 0.2039 0.0563 0.1451 1.0
H H19 8 0.2182 0.4434 0.1385 1.0
H H20 8 0.2263 0.1748 0.9134 1.0
Ir Ir21 4 0.2500 0.2500 0.5000 1.0
C C22 8 0.0275 0.3538 0.1990 0.5
C C23 8 0.0810 0.3940 0.8085 0.5
C C24 8 0.0875 0.4182 0.8085 0.5
C C25 8 0.0917 0.0259 0.3986 1.0
C C26 8 0.1532 0.0433 0.0979 1.0
C C27 8 0.2402 0.4089 0.0739 1.0
Cl Cl28 8 0.1049 0.3308 0.5234 1.0
Cl Cl29 8 0.2321 0.2745 0.3215 1.0
]
|
[0.353,0.643,0.26,0.239,0.394,0.705,0.622,0.353,0.251,0.522,0.445,0.303,0.553,0.746,0.498,0.445,0.428,0.756,0.458,0.258,1.0,0.815,0.796,0.725,0.716,0.709,0.707,0.69,0.69,0.679,0.665,0.658,0.645,0.617,0.606,0.601,0.597,0.587,0.582,0.575]
|
COD
|
2203891
|
C22H14FN6NiS4
|
data_[Ni4H56C88S16N24F4]
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
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 [28.9610]
_cell_length_b [4.2874]
_cell_length_c [20.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH14C22S4N6F]
_chemical_formula_sum '[Ni4 H56 C88 S16 N24 F4]'
_cell_volume [2564.4461]
_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
[
Ni Ni0 4 0.2500 0.2500 0.5000 1.0
H H1 8 0.0254 0.3101 0.7668 1.0
H H2 8 0.0271 0.0191 0.4325 0.75
H H3 8 0.0474 0.3365 0.3541 1.0
H H4 8 0.0497 0.1445 0.5675 1.0
H H5 8 0.0815 0.3371 0.2312 1.0
H H6 8 0.1032 0.0274 0.1509 0.75
H H7 8 0.1601 0.4755 0.2205 0.5
H H8 8 0.2047 0.4907 0.1845 0.5
H H9 8 0.2090 0.4850 0.7602 0.5
C C10 8 0.0050 0.0812 0.4006 1.0
C C11 8 0.0168 0.2689 0.3527 1.0
C C12 8 0.0411 0.0152 0.6000 1.0
C C13 8 0.0593 0.2695 0.1982 1.0
C C14 8 0.0738 0.0842 0.1497 1.0
C C15 8 0.1233 0.3294 0.9901 1.0
C C16 8 0.1373 0.1417 0.8640 1.0
C C17 8 0.1617 0.1356 0.9788 1.0
C C18 8 0.1685 0.0450 0.9183 1.0
C C19 8 0.1923 0.4196 0.2228 0.5
C C20 8 0.1969 0.0844 0.2272 0.5
C C21 4 0.0000 0.4416 0.7500 1.0
S S22 8 0.1997 0.0208 0.0440 1.0
S S23 8 0.2149 0.1827 0.4047 1.0
C C24 8 0.0149 0.3601 0.1961 0.5
N N25 8 0.0149 0.3601 0.1961 0.5
N N26 8 0.0920 0.4812 0.9988 1.0
N N27 8 0.1104 0.2174 0.8209 1.0
N N28 8 0.1978 0.1905 0.7264 0.5
F F29 8 0.0304 0.0214 0.9458 0.25
F F30 8 0.1105 0.0180 0.6459 0.25
]
|
[0.753,0.482,0.511,0.485,0.095,0.772,0.325,0.75,0.629,0.238,0.485,0.52,0.557,0.986,0.394,0.852,0.912,0.727,0.517,0.704,1.0,0.846,0.745,0.423,0.4,0.34,0.318,0.254,0.248,0.247,0.243,0.217,0.217,0.215,0.212,0.207,0.194,0.191,0.19,0.18]
|
COD
|
2242776
|
C9H10O3
|
data_[H40C36O12]
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/c]
_cell_length_a [7.6152]
_cell_length_b [15.5513]
_cell_length_c [7.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [808.5922]
_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 0.0439 0.0967 0.2058 1.0
H H1 4 0.0459 0.7231 0.6468 1.0
H H2 4 0.0861 0.0894 0.4312 1.0
H H3 4 0.1061 0.7281 0.8767 1.0
H H4 4 0.1135 0.6380 0.7781 1.0
H H5 4 0.1273 0.6149 0.2305 1.0
H H6 4 0.2710 0.5829 0.5516 1.0
H H7 4 0.3679 0.2181 0.5297 1.0
H H8 4 0.4110 0.6152 0.1137 1.0
H H9 4 0.4880 0.0305 0.6525 1.0
C C10 4 0.0112 0.5800 0.2041 1.0
C C11 4 0.0433 0.6927 0.7587 1.0
C C12 4 0.2028 0.0326 0.9110 1.0
C C13 4 0.2481 0.1210 0.9339 1.0
C C14 4 0.3014 0.5233 0.5659 1.0
C C15 4 0.3922 0.1516 0.1106 1.0
C C16 4 0.4424 0.2440 0.1338 1.0
C C17 4 0.4450 0.0081 0.2423 1.0
C C18 4 0.4910 0.0945 0.2657 1.0
O O19 4 0.0640 0.0088 0.7317 1.0
O O20 4 0.1558 0.1761 0.7789 1.0
O O21 4 0.4255 0.7261 0.7203 1.0
]
|
[0.317,0.126,0.269,0.459,0.628,0.29,0.598,0.268,0.946,0.581,0.157,0.594,0.291,0.384,0.816,0.975,0.798,0.314,0.571,0.254,1.0,0.402,0.384,0.191,0.165,0.146,0.142,0.142,0.11,0.105,0.091,0.081,0.074,0.065,0.064,0.064,0.062,0.06,0.06,0.058]
|
COD
|
2210420
|
C11H6O4
|
data_[H12C22O8]
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 [7.9892]
_cell_length_b [8.0899]
_cell_length_c [8.2075]
_cell_angle_alpha [67.0890]
_cell_angle_beta [83.8710]
_cell_angle_gamma [62.7380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C11O4]
_chemical_formula_sum '[H12 C22 O8]'
_cell_volume [432.6808]
_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 0.0041 0.6173 0.1091 1.0
H H1 2 0.3078 0.9424 0.9103 1.0
H H2 2 0.3115 0.2575 0.9705 1.0
H H3 2 0.3549 0.6732 0.5249 1.0
H H4 2 0.3693 0.7878 0.8168 1.0
H H5 2 0.4893 0.4007 0.7884 1.0
C C6 2 0.0101 0.1379 0.6160 1.0
C C7 2 0.0168 0.3949 0.3418 1.0
C C8 2 0.0490 0.9911 0.2363 1.0
C C9 2 0.0669 0.4415 0.8170 1.0
C C10 2 0.0901 0.6941 0.5461 1.0
C C11 2 0.1921 0.0762 0.6536 1.0
C C12 2 0.2199 0.3161 0.3874 1.0
C C13 2 0.2553 0.3669 0.8642 1.0
C C14 2 0.2657 0.9062 0.8286 1.0
C C15 2 0.2822 0.6157 0.5971 1.0
C C16 2 0.3619 0.4532 0.7549 1.0
O O17 2 0.1032 0.8731 0.8861 1.0
O O18 2 0.2004 0.9921 0.2133 1.0
O O19 2 0.3018 0.1543 0.5506 1.0
O O20 2 0.3240 0.3771 0.2990 1.0
]
|
[0.313,0.293,0.246,0.607,0.139,0.544,0.647,0.246,0.452,0.41,0.34,0.265,0.262,0.13,0.275,0.28,0.337,0.574,0.424,0.261,1.0,0.401,0.171,0.165,0.153,0.103,0.102,0.084,0.08,0.074,0.074,0.069,0.066,0.063,0.062,0.062,0.055,0.055,0.053,0.052]
|
COD
|
2239990
|
C16H28Cl2O8Re2
|
data_[Re4H56C32Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [6.7292]
_cell_length_b [12.0367]
_cell_length_c [15.1266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReH14C8ClO4]
_chemical_formula_sum '[Re4 H56 C32 Cl4 O16]'
_cell_volume [1173.0357]
_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
[
Re Re0 4 0.1213 0.5590 0.0395 1.0
H H1 4 0.0703 0.7474 0.7464 1.0
H H2 4 0.0842 0.0366 0.8281 1.0
H H3 4 0.0854 0.6040 0.6380 1.0
H H4 4 0.1191 0.1821 0.7334 1.0
H H5 4 0.1430 0.2325 0.8338 1.0
H H6 4 0.1997 0.1111 0.0975 1.0
H H7 4 0.2441 0.0339 0.2486 1.0
H H8 4 0.2667 0.1126 0.0040 1.0
H H9 4 0.3273 0.5877 0.7838 1.0
H H10 4 0.3965 0.5470 0.4129 1.0
H H11 4 0.4300 0.5389 0.5974 1.0
H H12 4 0.4586 0.2445 0.1623 1.0
H H13 4 0.4649 0.5445 0.3200 1.0
H H14 4 0.4765 0.7464 0.4312 1.0
C C15 4 0.0323 0.5899 0.6916 1.0
C C16 4 0.0468 0.1974 0.7798 1.0
C C17 4 0.1365 0.5223 0.8532 1.0
C C18 4 0.2039 0.5386 0.7691 1.0
C C19 4 0.2572 0.1694 0.5595 1.0
C C20 4 0.3179 0.1221 0.0718 1.0
C C21 4 0.4044 0.2376 0.0943 1.0
C C22 4 0.4867 0.0359 0.1127 1.0
Cl Cl23 4 0.4096 0.6875 0.1222 1.0
O O24 4 0.0171 0.5425 0.1506 1.0
O O25 4 0.0737 0.1888 0.5049 1.0
O O26 4 0.2251 0.5753 0.9271 1.0
O O27 4 0.3147 0.0706 0.5844 1.0
]
|
[0.272,0.44,0.475,0.443,0.397,0.504,0.232,0.447,0.48,0.523,0.557,0.38,0.527,0.569,0.45,0.34,0.684,0.597,0.4,0.397,1.0,0.798,0.728,0.607,0.554,0.502,0.5,0.493,0.491,0.483,0.471,0.469,0.467,0.453,0.449,0.446,0.437,0.412,0.388,0.372]
|
COD
|
1545558
|
C11H5Br2ClO3
|
data_[H20C44Br8Cl4O12]
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
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 [7.9086]
_cell_length_b [6.7115]
_cell_length_c [23.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C11Br2ClO3]
_chemical_formula_sum '[H20 C44 Br8 Cl4 O12]'
_cell_volume [1193.3840]
_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 0.0852 0.1700 0.0772 1.0
H H1 4 0.1736 0.1290 0.6616 1.0
H H2 4 0.3014 0.5400 0.9864 1.0
H H3 4 0.3805 0.7200 0.2955 1.0
H H4 4 0.4584 0.6490 0.5364 1.0
C C5 4 0.1470 0.2169 0.5763 1.0
C C6 4 0.1878 0.1603 0.5234 1.0
C C7 4 0.1949 0.0995 0.6258 1.0
C C8 4 0.2769 0.5131 0.0196 1.0
C C9 4 0.2839 0.5745 0.1219 1.0
C C10 4 0.3205 0.7029 0.3257 1.0
C C11 4 0.3263 0.6336 0.0695 1.0
C C12 4 0.4215 0.6857 0.5707 1.0
C C13 4 0.4232 0.6082 0.3827 1.0
C C14 4 0.4243 0.6378 0.6750 1.0
C C15 4 0.4730 0.5758 0.6205 1.0
Br Br16 4 0.1228 0.5278 0.2973 1.0
Br Br17 4 0.2449 0.5337 0.8387 1.0
Cl Cl18 4 0.1312 0.1876 0.9611 1.0
O O19 4 0.3273 0.6902 0.1721 1.0
O O20 4 0.4196 0.6777 0.4304 1.0
O O21 4 0.4564 0.5538 0.7216 1.0
]
|
[0.345,0.354,0.197,0.348,0.34,0.4,0.3,0.308,0.276,0.337,0.478,0.592,0.251,0.333,0.354,0.385,0.408,0.308,0.264,0.524,1.0,0.659,0.646,0.498,0.478,0.465,0.406,0.36,0.354,0.335,0.324,0.3,0.268,0.267,0.261,0.255,0.254,0.247,0.246,0.239]
|
COD
|
2235554
|
C6H6N2O5
|
data_[H12C12N4O10]
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 [6.7530]
_cell_length_b [7.5024]
_cell_length_c [8.4439]
_cell_angle_alpha [81.8950]
_cell_angle_beta [82.2150]
_cell_angle_gamma [66.7690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C6N2O5]
_chemical_formula_sum '[H12 C12 N4 O10]'
_cell_volume [387.6857]
_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 0.2341 0.8874 0.9449 1.0
H H1 2 0.2348 0.1381 0.0758 1.0
H H2 2 0.2399 0.2079 0.5247 1.0
H H3 2 0.2410 0.4182 0.9273 1.0
H H4 2 0.2450 0.4490 0.6540 1.0
H H5 2 0.2770 0.7680 0.4430 1.0
C C6 2 0.2321 0.8596 0.6385 1.0
C C7 2 0.2350 0.0018 0.8862 1.0
C C8 2 0.2350 0.0215 0.7207 1.0
C C9 2 0.2361 0.1507 0.9645 1.0
C C10 2 0.2385 0.1913 0.6360 1.0
C C11 2 0.2393 0.3167 0.8764 1.0
N N12 2 0.2399 0.3328 0.7169 1.0
N N13 2 0.2859 0.5132 0.2675 1.0
O O14 2 0.2000 0.7222 0.7143 1.0
O O15 2 0.2671 0.8809 0.4817 1.0
O O16 2 0.2781 0.5540 0.4086 1.0
O O17 2 0.2861 0.3523 0.2502 1.0
O O18 2 0.2917 0.6324 0.1555 1.0
]
|
[0.321,0.279,0.222,0.461,0.265,0.332,0.354,0.496,0.664,0.525,0.278,0.48,0.397,0.442,0.437,0.237,0.374,0.573,0.86,0.554,1.0,0.298,0.275,0.153,0.128,0.118,0.117,0.109,0.108,0.103,0.101,0.099,0.092,0.09,0.073,0.071,0.062,0.06,0.054,0.052]
|
COD
|
2239617
|
C12H17N3OS
|
data_[H68C48S4N12O4]
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 [7.4253]
_cell_length_b [8.7713]
_cell_length_c [20.7093]
_cell_angle_alpha [96.2380]
_cell_angle_beta [94.4000]
_cell_angle_gamma [100.1770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C12SN3O]
_chemical_formula_sum '[H68 C48 S4 N12 O4]'
_cell_volume [1313.3491]
_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 0.0052 0.1076 0.5677 1.0
H H1 2 0.0458 0.2821 0.2782 1.0
H H2 2 0.0632 0.9968 0.2661 1.0
H H3 2 0.0729 0.2485 0.1834 1.0
H H4 2 0.0741 0.6667 0.8518 1.0
H H5 2 0.0841 0.3033 0.3909 1.0
H H6 2 0.0930 0.0789 0.8901 1.0
H H7 2 0.1121 0.5143 0.0780 1.0
H H8 2 0.1136 0.3192 0.1168 1.0
H H9 2 0.1241 0.3208 0.6008 1.0
H H10 2 0.1657 0.6065 0.4962 1.0
H H11 2 0.1918 0.4440 0.6646 1.0
H H12 2 0.2288 0.4409 0.4944 1.0
H H13 2 0.2443 0.2298 0.9857 1.0
H H14 2 0.2719 0.7627 0.6646 1.0
H H15 2 0.2823 0.0439 0.0662 1.0
H H16 2 0.2987 0.4138 0.9834 1.0
H H17 2 0.3114 0.0004 0.3388 1.0
H H18 2 0.3220 0.3281 0.6389 1.0
H H19 2 0.3247 0.7491 0.2375 1.0
H H20 2 0.3441 0.4479 0.7606 1.0
H H21 2 0.3460 0.8461 0.1511 1.0
H H22 2 0.3606 0.9428 0.6859 1.0
H H23 2 0.3728 0.7410 0.3973 1.0
H H24 2 0.3787 0.5967 0.4950 1.0
H H25 2 0.3970 0.1424 0.1729 1.0
H H26 2 0.3974 0.8800 0.5773 1.0
H H27 2 0.4188 0.9255 0.8358 1.0
H H28 2 0.4254 0.4858 0.8718 1.0
H H29 2 0.4496 0.3057 0.9739 1.0
H H30 2 0.4596 0.7851 0.8745 1.0
H H31 2 0.4692 0.8101 0.7058 1.0
H H32 2 0.4719 0.9883 0.0526 1.0
H H33 2 0.4922 0.7366 0.5942 1.0
C C34 2 0.0573 0.3337 0.1578 1.0
C C35 2 0.0889 0.1338 0.7975 1.0
C C36 2 0.1110 0.2211 0.6855 1.0
C C37 2 0.1111 0.3770 0.3021 1.0
C C38 2 0.1344 0.3891 0.3694 1.0
C C39 2 0.1424 0.1555 0.8639 1.0
C C40 2 0.1480 0.4862 0.1960 1.0
C C41 2 0.1631 0.2420 0.7562 1.0
C C42 2 0.1811 0.5005 0.2677 1.0
C C43 2 0.1944 0.3386 0.6439 1.0
C C44 2 0.2205 0.7315 0.0718 1.0
C C45 2 0.2276 0.0313 0.4231 1.0
C C46 2 0.2306 0.5254 0.4060 1.0
C C47 2 0.2529 0.5440 0.4792 1.0
C C48 2 0.2666 0.2867 0.8930 1.0
C C49 2 0.2771 0.6386 0.3056 1.0
C C50 2 0.2904 0.3726 0.7866 1.0
C C51 2 0.3034 0.6483 0.3730 1.0
C C52 2 0.3194 0.3111 0.9653 1.0
C C53 2 0.3400 0.3951 0.8530 1.0
C C54 2 0.3868 0.0035 0.0863 1.0
C C55 2 0.3870 0.8394 0.6719 1.0
C C56 2 0.4763 0.8432 0.6107 1.0
C C57 2 0.4848 0.1188 0.1420 1.0
S S58 2 0.1663 0.7274 0.9919 1.0
S S59 2 0.2753 0.1163 0.5008 1.0
N N60 2 0.0112 0.9015 0.3372 1.0
N N61 2 0.0643 0.9337 0.4037 1.0
N N62 2 0.1672 0.6022 0.1014 1.0
N N63 2 0.1999 0.6093 0.1683 1.0
N N64 2 0.3196 0.8548 0.1096 1.0
N N65 2 0.3440 0.0524 0.3780 1.0
O O66 2 0.0388 0.9952 0.2257 1.0
O O67 2 0.3485 0.7668 0.2782 1.0
]
|
[0.327,0.246,0.287,0.277,0.241,0.272,0.275,0.287,0.612,0.524,0.277,0.57,0.622,0.215,0.438,0.563,0.35,0.835,0.64,0.281,1.0,0.87,0.87,0.538,0.257,0.252,0.246,0.221,0.216,0.2,0.187,0.173,0.168,0.163,0.159,0.158,0.139,0.138,0.136,0.133]
|
COD
|
2202649
|
C24H37NO7
|
data_[H74C48N2O14]
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 [8.5590]
_cell_length_b [11.1920]
_cell_length_c [13.6890]
_cell_angle_alpha [106.0300]
_cell_angle_beta [96.2700]
_cell_angle_gamma [96.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H37C24NO7]
_chemical_formula_sum '[H74 C48 N2 O14]'
_cell_volume [1237.2122]
_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 0.0017 0.3602 0.5079 1.0
H H1 2 0.0075 0.3501 0.0268 1.0
H H2 2 0.0248 0.2467 0.1532 1.0
H H3 2 0.0439 0.1592 0.5438 1.0
H H4 2 0.0866 0.4011 0.4210 1.0
H H5 2 0.0989 0.6974 0.3200 1.0
H H6 2 0.1227 0.2786 0.8786 1.0
H H7 2 0.1235 0.5566 0.8052 1.0
H H8 2 0.1363 0.0631 0.4710 1.0
H H9 2 0.1608 0.0744 0.1335 1.0
H H10 2 0.1910 0.3994 0.5249 1.0
H H11 2 0.1937 0.7864 0.2653 1.0
H H12 2 0.1952 0.6379 0.2294 1.0
H H13 2 0.2146 0.5219 0.8996 1.0
H H14 2 0.2163 0.9015 0.0776 1.0
H H15 2 0.2290 0.4460 0.7842 1.0
H H16 2 0.2331 0.2600 0.3107 1.0
H H17 2 0.2333 0.1891 0.5519 1.0
H H18 2 0.2393 0.9096 0.8073 1.0
H H19 2 0.2454 0.1879 0.7280 1.0
H H20 2 0.2536 0.1256 0.3257 1.0
H H21 2 0.2590 0.8306 0.4957 1.0
H H22 2 0.2597 0.5924 0.4330 1.0
H H23 2 0.2680 0.6677 0.7046 1.0
H H24 2 0.3174 0.9451 0.7162 1.0
H H25 2 0.3508 0.2513 0.4069 1.0
H H26 2 0.3508 0.9182 0.4386 1.0
H H27 2 0.3534 0.5388 0.3394 1.0
H H28 2 0.3600 0.2733 0.8298 1.0
H H29 2 0.3854 0.5661 0.6780 1.0
H H30 2 0.3918 0.3481 0.1231 1.0
H H31 2 0.4046 0.9479 0.1049 1.0
H H32 2 0.4492 0.8501 0.5076 1.0
H H33 2 0.4499 0.6226 0.4484 1.0
H H34 2 0.4565 0.7113 0.7323 1.0
H H35 2 0.4631 0.4928 0.1795 1.0
H H36 2 0.4869 0.4301 0.0631 1.0
C C37 2 0.0622 0.2797 0.0184 1.0
C C38 2 0.0730 0.2186 0.0934 1.0
C C39 2 0.0757 0.9482 0.7025 1.0
C C40 2 0.0968 0.3576 0.4740 1.0
C C41 2 0.1142 0.2214 0.4245 1.0
C C42 2 0.1321 0.2374 0.9305 1.0
C C43 2 0.1337 0.1520 0.5049 1.0
C C44 2 0.1541 0.1162 0.0818 1.0
C C45 2 0.1943 0.7110 0.2884 1.0
C C46 2 0.2153 0.1361 0.9170 1.0
C C47 2 0.2201 0.5284 0.8301 1.0
C C48 2 0.2254 0.0748 0.9944 1.0
C C49 2 0.2403 0.9679 0.7645 1.0
C C50 2 0.2500 0.2139 0.3614 1.0
C C51 2 0.3167 0.9052 0.0481 1.0
C C52 2 0.3375 0.1889 0.7789 1.0
C C53 2 0.3418 0.7286 0.3669 1.0
C C54 2 0.3450 0.7730 0.9974 1.0
C C55 2 0.3510 0.8419 0.4605 1.0
C C56 2 0.3521 0.6100 0.3999 1.0
C C57 2 0.3650 0.6230 0.8323 1.0
C C58 2 0.3691 0.6438 0.7275 1.0
C C59 2 0.4805 0.4154 0.1300 1.0
C C60 2 0.4814 0.1662 0.7242 1.0
N N61 2 0.2957 0.0954 0.8310 1.0
O O62 2 0.0088 0.9729 0.2946 1.0
O O63 2 0.0397 0.8274 0.6438 1.0
O O64 2 0.3073 0.9753 0.9760 1.0
O O65 2 0.3471 0.7492 0.8966 1.0
O O66 2 0.3591 0.6994 0.0468 1.0
O O67 2 0.4469 0.9210 0.2820 1.0
O O68 2 0.4856 0.7390 0.3169 1.0
]
|
[0.337,0.266,0.239,0.274,0.519,0.486,0.259,0.31,0.536,0.299,0.499,0.938,0.294,0.344,0.448,0.566,0.535,0.968,0.239,0.891,1.0,0.678,0.37,0.33,0.258,0.236,0.225,0.221,0.216,0.197,0.193,0.183,0.17,0.165,0.165,0.163,0.157,0.157,0.156,0.155]
|
COD
|
2210292
|
C18H30MnN4O14
|
data_[Mn4H120C72N16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pbcn]
_cell_length_a [13.5530]
_cell_length_b [8.4219]
_cell_length_c [22.2150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnH30C18(N2O7)2]
_chemical_formula_sum '[Mn4 H120 C72 N16 O56]'
_cell_volume [2535.6648]
_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
[
Mn Mn0 4 0.0000 0.2838 0.2500 1.0
H H1 8 0.0141 0.0025 0.8833 1.0
H H2 8 0.0188 0.3152 0.0490 1.0
H H3 8 0.0400 0.3959 0.5675 1.0
H H4 8 0.0406 0.2725 0.9467 1.0
H H5 8 0.0663 0.0064 0.0715 1.0
H H6 8 0.0724 0.1792 0.7174 1.0
H H7 8 0.0817 0.2579 0.4823 1.0
H H8 8 0.1106 0.4807 0.4188 1.0
H H9 8 0.1385 0.3249 0.7977 1.0
H H10 8 0.1388 0.4790 0.9872 1.0
H H11 8 0.1784 0.0472 0.6508 1.0
H H12 8 0.1899 0.1101 0.9090 1.0
H H13 8 0.1977 0.1546 0.0157 1.0
H H14 8 0.2243 0.2784 0.9087 1.0
H H15 8 0.2369 0.1043 0.0733 1.0
C C16 8 0.0330 0.3453 0.4803 1.0
C C17 8 0.0834 0.4960 0.4598 1.0
C C18 8 0.1167 0.4668 0.1558 1.0
C C19 8 0.1419 0.1849 0.7229 1.0
C C20 8 0.1620 0.1271 0.3230 1.0
C C21 8 0.1805 0.2717 0.7701 1.0
C C22 8 0.1951 0.3847 0.1930 1.0
C C23 8 0.2043 0.1063 0.6836 1.0
C C24 8 0.2178 0.2209 0.2759 1.0
N N25 8 0.0121 0.3700 0.9594 1.0
N N26 8 0.1582 0.2985 0.2380 1.0
O O27 8 0.0094 0.0540 0.5815 1.0
O O28 8 0.0293 0.4512 0.1734 1.0
O O29 8 0.0701 0.1167 0.3164 1.0
O O30 8 0.1441 0.4539 0.6111 1.0
O O31 8 0.1762 0.1367 0.0558 1.0
O O32 8 0.1974 0.1997 0.9345 1.0
O O33 8 0.2119 0.0661 0.3645 1.0
]
|
[0.23,0.74,0.229,0.305,0.419,0.088,0.17,0.291,0.191,0.799,0.304,0.402,0.177,0.144,0.335,0.457,0.451,0.399,0.261,0.626,1.0,0.657,0.473,0.404,0.326,0.319,0.305,0.241,0.196,0.192,0.189,0.184,0.183,0.175,0.171,0.165,0.164,0.159,0.151,0.146]
|
COD
|
2204846
|
C14H11Na3O13S2
|
data_[Na12H44C56S8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [22.5630]
_cell_length_b [5.4640]
_cell_length_c [17.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3H11C14S2O13]
_chemical_formula_sum '[Na12 H44 C56 S8 O52]'
_cell_volume [1784.9756]
_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
[
Na Na0 8 0.0211 0.0441 0.3554 1.0
Na Na1 4 0.2500 0.2500 0.5000 1.0
H H2 8 0.0400 0.4460 0.2780 1.0
H H3 8 0.0960 0.4252 0.1952 1.0
H H4 8 0.1160 0.4550 0.4670 1.0
H H5 8 0.2035 0.9959 0.1173 1.0
H H6 8 0.2120 0.0425 0.2517 1.0
H H7 4 0.0000 0.0000 0.0000 1.0
C C8 8 0.0660 0.3060 0.0332 1.0
C C9 8 0.1093 0.4864 0.5961 1.0
C C10 8 0.1165 0.4590 0.6784 1.0
C C11 8 0.1412 0.3104 0.5727 1.0
C C12 8 0.1538 0.2605 0.7355 1.0
C C13 8 0.1808 0.1161 0.6320 1.0
C C14 8 0.1864 0.9107 0.2128 1.0
S S15 8 0.1532 0.2178 0.8328 1.0
O O16 8 0.0308 0.8268 0.5544 1.0
O O17 8 0.0648 0.2698 0.9638 1.0
O O18 8 0.0810 0.1174 0.7948 1.0
O O19 8 0.1339 0.3181 0.4916 1.0
O O20 8 0.1617 0.4568 0.8721 1.0
O O21 8 0.2115 0.0524 0.8930 1.0
O O22 4 0.0000 0.3655 0.2500 1.0
]
|
[0.559,0.318,0.752,0.512,0.801,0.323,0.711,0.768,0.627,0.559,0.587,0.67,0.901,0.188,0.216,0.414,0.72,0.66,0.844,0.741,1.0,0.449,0.399,0.326,0.262,0.226,0.219,0.208,0.207,0.204,0.187,0.186,0.17,0.146,0.141,0.137,0.133,0.125,0.122,0.107]
|
COD
|
2220298
|
C21H16ClN3O2
|
data_[H32C42N6Cl2O4]
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 [P-1]
_cell_length_a [7.5916]
_cell_length_b [9.7644]
_cell_length_c [12.5474]
_cell_angle_alpha [104.4240]
_cell_angle_beta [94.9600]
_cell_angle_gamma [96.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21N3ClO2]
_chemical_formula_sum '[H32 C42 N6 Cl2 O4]'
_cell_volume [889.5489]
_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 0.0050 0.5984 0.5768 1.0
H H1 2 0.1555 0.5722 0.1756 1.0
H H2 2 0.1807 0.0863 0.6422 1.0
H H3 2 0.1821 0.8552 0.0248 1.0
H H4 2 0.1862 0.1128 0.1912 1.0
H H5 2 0.2137 0.8097 0.3752 1.0
H H6 2 0.2776 0.5344 0.4624 1.0
H H7 2 0.2786 0.1718 0.4979 1.0
H H8 2 0.2852 0.4047 0.0523 1.0
H H9 2 0.3099 0.8964 0.2310 1.0
H H10 2 0.3119 0.6887 0.9006 1.0
H H11 2 0.3961 0.2510 0.9030 1.0
H H12 2 0.4118 0.1521 0.9848 1.0
H H13 2 0.4190 0.7792 0.5126 1.0
H H14 2 0.4880 0.8792 0.8037 1.0
H H15 2 0.4956 0.5508 0.6355 1.0
C C16 2 0.0587 0.2407 0.3019 1.0
C C17 2 0.0658 0.2574 0.0000 1.0
C C18 2 0.0879 0.3692 0.3843 1.0
C C19 2 0.0887 0.4867 0.1355 1.0
C C20 2 0.0898 0.5431 0.8515 1.0
C C21 2 0.1145 0.7699 0.9848 1.0
C C22 2 0.1292 0.8341 0.7194 1.0
C C23 2 0.1515 0.1533 0.9231 1.0
C C24 2 0.1655 0.3862 0.0613 1.0
C C25 2 0.1925 0.6705 0.9106 1.0
C C26 2 0.2037 0.1978 0.2468 1.0
C C27 2 0.2562 0.4483 0.4080 1.0
C C28 2 0.3023 0.1057 0.6385 1.0
C C29 2 0.3351 0.8316 0.3722 1.0
C C30 2 0.3490 0.1615 0.9169 1.0
C C31 2 0.3613 0.1575 0.5520 1.0
C C32 2 0.3652 0.0343 0.8186 1.0
C C33 2 0.3917 0.3962 0.3487 1.0
C C34 2 0.3928 0.8838 0.2856 1.0
C C35 2 0.4250 0.0830 0.7194 1.0
C C36 2 0.4578 0.8123 0.4541 1.0
N N37 2 0.0596 0.0416 0.8556 1.0
N N38 2 0.1759 0.9638 0.7939 1.0
N N39 2 0.3672 0.2730 0.2699 1.0
Cl Cl40 2 0.1876 0.4189 0.7585 1.0
O O41 2 0.2454 0.7770 0.6690 1.0
O O42 2 0.4780 0.9472 0.8559 1.0
]
|
[0.279,0.31,0.59,0.162,0.179,0.27,0.469,0.348,0.454,0.342,0.282,0.233,0.919,0.163,0.622,0.327,0.299,0.479,0.371,0.442,1.0,0.744,0.404,0.315,0.282,0.261,0.213,0.211,0.196,0.179,0.171,0.16,0.144,0.134,0.131,0.125,0.123,0.114,0.112,0.111]
|
COD
|
2208313
|
C16H17ClN4O2S2
|
data_[H68C64S8N16Cl4O8]
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 [16.8253]
_cell_length_b [7.4853]
_cell_length_c [14.8743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16S2N4ClO2]
_chemical_formula_sum '[H68 C64 S8 N16 Cl4 O8]'
_cell_volume [1858.6523]
_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 0.0037 0.6868 0.6546 1.0
H H1 4 0.0576 0.1656 0.6473 1.0
H H2 4 0.1031 0.6924 0.5611 1.0
H H3 4 0.1571 0.1666 0.5535 1.0
H H4 4 0.1974 0.0540 0.1808 1.0
H H5 4 0.2418 0.1208 0.4602 1.0
H H6 4 0.2813 0.6051 0.2728 1.0
H H7 4 0.2846 0.2391 0.7949 1.0
H H8 4 0.3450 0.1626 0.3671 1.0
H H9 4 0.3493 0.6900 0.4949 1.0
H H10 4 0.3493 0.7389 0.0943 1.0
H H11 4 0.4171 0.5478 0.7232 1.0
H H12 4 0.4464 0.0754 0.7783 1.0
H H13 4 0.4505 0.1333 0.1900 1.0
H H14 4 0.4545 0.0163 0.8802 1.0
H H15 4 0.4550 0.6061 0.0336 1.0
H H16 4 0.4875 0.7070 0.5076 1.0
C C17 4 0.0089 0.2170 0.9061 1.0
C C18 4 0.0313 0.7379 0.9489 1.0
C C19 4 0.0456 0.1950 0.5864 1.0
C C20 4 0.0505 0.7195 0.5382 1.0
C C21 4 0.0877 0.2407 0.4393 1.0
C C22 4 0.1049 0.1961 0.5302 1.0
C C23 4 0.1491 0.2443 0.3761 1.0
C C24 4 0.2245 0.5338 0.7168 1.0
C C25 4 0.2374 0.2137 0.4134 1.0
C C26 4 0.2704 0.7267 0.2677 1.0
C C27 4 0.2895 0.1668 0.3401 1.0
C C28 4 0.3416 0.1321 0.0572 1.0
C C29 4 0.3788 0.6898 0.5552 1.0
C C30 4 0.4412 0.0085 0.1745 1.0
C C31 4 0.4608 0.7300 0.0523 1.0
C C32 4 0.4808 0.0806 0.8357 1.0
S S33 4 0.2709 0.0727 0.9626 1.0
S S34 4 0.3463 0.1631 0.6006 1.0
N N35 4 0.2237 0.7050 0.6963 1.0
N N36 4 0.2690 0.5024 0.7956 1.0
N N37 4 0.3000 0.6589 0.8302 1.0
N N38 4 0.3866 0.5051 0.5898 1.0
Cl Cl39 4 0.1057 0.7374 0.8777 1.0
O O40 4 0.1325 0.2254 0.7962 1.0
O O41 4 0.4912 0.2390 0.3629 1.0
]
|
[0.133,0.29,0.426,0.858,0.357,0.561,0.418,0.326,0.858,0.448,0.688,0.544,0.596,0.187,0.194,0.898,0.736,0.162,0.468,0.661,1.0,0.988,0.617,0.505,0.499,0.479,0.476,0.453,0.431,0.389,0.383,0.376,0.372,0.363,0.263,0.251,0.229,0.223,0.223,0.21]
|
COD
|
2009305
|
C4H16Cl2NO9Pr
|
data_[Pr4H64C16N4Cl8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [9.5728]
_cell_length_b [16.3086]
_cell_length_c [9.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrH16C4NCl2O9]
_chemical_formula_sum '[Pr4 H64 C16 N4 Cl8 O36]'
_cell_volume [1301.8103]
_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
[
Pr Pr0 4 0.0170 0.2363 0.0037 1.0
H H1 4 0.0070 0.5720 0.6750 1.0
H H2 4 0.0530 0.0940 0.2170 1.0
H H3 4 0.1270 0.5780 0.6430 1.0
H H4 4 0.1310 0.6270 0.9050 1.0
H H5 4 0.1340 0.6050 0.0490 1.0
H H6 4 0.1540 0.0990 0.5490 1.0
H H7 4 0.1600 0.0830 0.1620 1.0
H H8 4 0.2410 0.1330 0.4910 1.0
H H9 4 0.3550 0.6560 0.2600 1.0
H H10 4 0.3810 0.1310 0.7880 1.0
H H11 4 0.4240 0.5910 0.5210 1.0
H H12 4 0.4260 0.7250 0.3480 1.0
H H13 4 0.4550 0.2080 0.8490 1.0
H H14 4 0.4640 0.1000 0.4180 1.0
H H15 4 0.4720 0.0991 0.0600 1.0
H H16 4 0.4860 0.5950 0.9120 1.0
C C17 4 0.2397 0.6966 0.3924 1.0
C C18 4 0.2755 0.1953 0.9063 1.0
C C19 4 0.3790 0.6780 0.3577 1.0
C C20 4 0.4106 0.1663 0.8734 1.0
N N21 4 0.4811 0.6233 0.4844 1.0
Cl Cl22 4 0.1675 0.5024 0.2448 1.0
Cl Cl23 4 0.3809 0.5002 0.7102 1.0
O O24 4 0.0674 0.6038 0.6755 1.0
O O25 4 0.0849 0.1057 0.1599 1.0
O O26 4 0.1253 0.7253 0.2812 1.0
O O27 4 0.1334 0.6398 0.9926 1.0
O O28 4 0.1594 0.1341 0.4958 1.0
O O29 4 0.1628 0.2228 0.7922 1.0
O O30 4 0.2427 0.6848 0.5303 1.0
O O31 4 0.2794 0.1907 0.0461 1.0
O O32 4 0.4512 0.1283 0.5009 1.0
]
|
[0.498,0.253,0.242,0.477,0.321,0.314,0.118,0.708,0.222,0.609,0.266,0.978,0.761,0.289,0.843,0.51,0.492,0.614,0.686,0.423,1.0,0.819,0.699,0.619,0.617,0.47,0.469,0.449,0.447,0.421,0.42,0.403,0.402,0.387,0.379,0.348,0.348,0.331,0.317,0.317]
|
COD
|
2230292
|
C16H12O4
|
data_[H48C64O16]
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/c]
_cell_length_a [7.1083]
_cell_length_b [12.7072]
_cell_length_c [14.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4O]
_chemical_formula_sum '[H48 C64 O16]'
_cell_volume [1280.5159]
_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 4 0.1003 0.1540 0.7510 1.0
H H1 4 0.1178 0.7228 0.9191 1.0
H H2 4 0.1232 0.1732 0.2064 1.0
H H3 4 0.1361 0.5411 0.1617 1.0
H H4 4 0.1745 0.5999 0.4327 1.0
H H5 4 0.1771 0.0523 0.6015 1.0
H H6 4 0.2481 0.0433 0.3160 1.0
H H7 4 0.3159 0.6928 0.2004 1.0
H H8 4 0.3510 0.5209 0.1577 1.0
H H9 4 0.3634 0.0838 0.4746 1.0
H H10 4 0.3855 0.0379 0.1503 1.0
H H11 4 0.4385 0.6617 0.7855 1.0
C C12 4 0.1532 0.2061 0.7955 1.0
C C13 4 0.1667 0.1909 0.2700 1.0
C C14 4 0.1698 0.7471 0.4785 1.0
C C15 4 0.2042 0.6410 0.4870 1.0
C C16 4 0.2125 0.6904 0.0587 1.0
C C17 4 0.2131 0.5185 0.1224 1.0
C C18 4 0.2222 0.1841 0.8907 1.0
C C19 4 0.2431 0.1123 0.3359 1.0
C C20 4 0.2828 0.5926 0.5751 1.0
C C21 4 0.2883 0.7346 0.1467 1.0
C C22 4 0.3004 0.2399 0.4578 1.0
C C23 4 0.3041 0.0962 0.0256 1.0
C C24 4 0.3112 0.1359 0.4301 1.0
C C25 4 0.3232 0.6579 0.6549 1.0
C C26 4 0.3287 0.0176 0.0878 1.0
C C27 4 0.3590 0.2068 0.0481 1.0
O O28 4 0.1763 0.5860 0.0429 1.0
O O29 4 0.2212 0.0854 0.9285 1.0
O O30 4 0.3978 0.6120 0.7405 1.0
O O31 4 0.4375 0.2419 0.1277 1.0
]
|
[0.293,0.292,0.283,0.159,0.139,0.155,0.313,0.29,0.496,0.578,0.578,0.587,0.391,0.272,0.265,0.523,0.388,0.474,0.422,0.167,1.0,0.882,0.554,0.177,0.171,0.164,0.137,0.117,0.111,0.094,0.093,0.089,0.076,0.074,0.074,0.072,0.06,0.057,0.054,0.05]
|
COD
|
1551062
|
C5H8N2OS
|
data_[H32C20S4N8O4]
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 [6.9440]
_cell_length_b [12.1354]
_cell_length_c [10.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5SN2O]
_chemical_formula_sum '[H32 C20 S4 N8 O4]'
_cell_volume [735.0120]
_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 0.0226 0.1347 0.5936 1.0
H H1 4 0.1041 0.6672 0.8207 1.0
H H2 4 0.1692 0.1649 0.7721 1.0
H H3 4 0.1736 0.5886 0.5414 1.0
H H4 4 0.2006 0.7130 0.6002 1.0
H H5 4 0.3020 0.5470 0.1700 1.0
H H6 4 0.3178 0.6752 0.5101 1.0
H H7 4 0.3520 0.0070 0.5470 1.0
C C8 4 0.0296 0.1815 0.6731 1.0
C C9 4 0.0312 0.1977 0.1332 1.0
C C10 4 0.0587 0.1262 0.2641 1.0
C C11 4 0.1844 0.6658 0.5181 1.0
C C12 4 0.3928 0.0851 0.2950 1.0
S S13 4 0.2895 0.1685 0.1333 1.0
N N14 4 0.2596 0.0710 0.3491 1.0
N N15 4 0.4069 0.5375 0.1419 1.0
O O16 4 0.0955 0.6229 0.2117 1.0
]
|
[0.24,0.427,0.46,0.162,0.423,0.284,0.351,0.445,0.38,0.593,0.608,0.262,0.534,0.212,0.269,0.387,0.288,0.754,0.414,0.165,1.0,0.448,0.384,0.371,0.36,0.345,0.339,0.337,0.318,0.264,0.241,0.226,0.221,0.217,0.21,0.189,0.186,0.173,0.163,0.158]
|
COD
|
2104889
|
C6H24CuN6O4S
|
data_[Cu2H48C12S2N12O7.9999]
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 [P-31c]
_cell_length_a [8.9572]
_cell_length_b [8.9572]
_cell_length_c [9.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cu2H48C12S2N12O7.9999]
_chemical_formula_sum '[Cu2 H48 C12 S2 N12 O7.9999]'
_cell_volume [666.5174]
_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 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0375 0.1962 0.8604 1.0
H H2 12 0.0460 0.4360 0.8650 1.0
H H3 12 0.0526 0.2946 0.6303 1.0
H H4 12 0.1650 0.4690 0.9570 1.0
C C5 12 0.1436 0.2980 0.8287 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1445 0.4560 0.8727 1.0
O O8 12 0.2085 0.5636 0.3536 0.3333
O O9 12 0.2210 0.5057 0.1813 0.3333
]
|
[0.205,0.302,0.496,0.255,0.22,0.577,0.475,0.127,0.684,0.475,0.813,0.447,0.624,0.624,0.602,0.354,0.727,0.767,0.464,0.832,1.0,0.631,0.631,0.36,0.351,0.252,0.25,0.246,0.24,0.239,0.231,0.219,0.209,0.205,0.195,0.192,0.189,0.182,0.178,0.166]
|
COD
|
2210874
|
C18H16BrN3O
|
data_[H128C144Br8N24O8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9803]
_cell_length_b [17.5191]
_cell_length_c [26.9377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C18BrN3O]
_chemical_formula_sum '[H128 C144 Br8 N24 O8]'
_cell_volume [3294.1729]
_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 0.0015 0.6668 0.0332 1.0
H H1 8 0.0091 0.5269 0.6736 1.0
H H2 8 0.0231 0.0387 0.3783 1.0
H H3 8 0.0249 0.1607 0.6265 1.0
H H4 8 0.0424 0.7398 0.6078 1.0
H H5 8 0.0540 0.0096 0.5441 1.0
H H6 8 0.0691 0.0746 0.9043 1.0
H H7 8 0.0819 0.7430 0.0109 1.0
H H8 8 0.0848 0.6843 0.1367 1.0
H H9 8 0.1278 0.6650 0.9851 1.0
H H10 8 0.1376 0.5894 0.8144 1.0
H H11 8 0.1480 0.2182 0.2555 1.0
H H12 8 0.1750 0.1501 0.7552 1.0
H H13 8 0.1826 0.7393 0.6533 1.0
H H14 8 0.1902 0.6464 0.3145 1.0
H H15 8 0.2260 0.5685 0.4929 1.0
C C16 8 0.0497 0.5519 0.6009 1.0
C C17 8 0.0504 0.6850 0.8498 1.0
C C18 8 0.0544 0.1414 0.0366 1.0
C C19 8 0.0658 0.7357 0.3498 1.0
C C20 8 0.0741 0.6463 0.4205 1.0
C C21 8 0.0955 0.5159 0.1165 1.0
C C22 8 0.0964 0.5233 0.6476 1.0
C C23 8 0.1081 0.6899 0.0164 1.0
C C24 8 0.1380 0.5747 0.5185 1.0
C C25 8 0.1385 0.7316 0.1253 1.0
C C26 8 0.1418 0.0129 0.5700 1.0
C C27 8 0.1478 0.6423 0.8144 1.0
C C28 8 0.1793 0.6993 0.3145 1.0
C C29 8 0.1804 0.5466 0.5622 1.0
C C30 8 0.2138 0.1818 0.0479 1.0
C C31 8 0.2238 0.2424 0.2791 1.0
C C32 8 0.2258 0.5107 0.1552 1.0
C C33 8 0.2396 0.1787 0.7790 1.0
Br Br34 8 0.1610 0.5488 0.2194 1.0
N N35 8 0.0180 0.1102 0.9908 1.0
N N36 8 0.0271 0.1895 0.1155 1.0
N N37 8 0.2004 0.2160 0.0920 1.0
O O38 8 0.2378 0.6227 0.4131 1.0
]
|
[0.251,0.342,0.403,0.358,0.233,0.276,0.289,0.285,0.397,0.237,0.331,0.325,0.159,0.293,0.503,0.225,0.195,0.291,0.605,0.258,1.0,0.29,0.285,0.28,0.275,0.269,0.252,0.237,0.227,0.213,0.204,0.198,0.196,0.194,0.185,0.182,0.175,0.17,0.165,0.161]
|
COD
|
2221226
|
C16H17NOS2
|
data_[H136C128S16N8O8]
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 [Pbcn]
_cell_length_a [21.7617]
_cell_length_b [8.4992]
_cell_length_c [15.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H17C16S2NO]
_chemical_formula_sum '[H136 C128 S16 N8 O8]'
_cell_volume [2813.4740]
_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 0.0400 0.3333 0.5085 1.0
H H1 8 0.0434 0.0834 0.1961 1.0
H H2 8 0.0550 0.4690 0.7343 1.0
H H3 8 0.0664 0.2483 0.3448 1.0
H H4 8 0.0668 0.1762 0.7320 1.0
H H5 8 0.0728 0.0632 0.1023 1.0
H H6 8 0.0750 0.3874 0.1753 1.0
H H7 8 0.0901 0.3040 0.9620 1.0
H H8 8 0.1214 0.2135 0.5637 1.0
H H9 8 0.1276 0.0942 0.7008 1.0
H H10 8 0.1700 0.2973 0.3616 1.0
H H11 8 0.1812 0.2894 0.1545 1.0
H H12 8 0.1985 0.1393 0.9546 1.0
H H13 8 0.2299 0.0269 0.1750 1.0
H H14 8 0.2347 0.1070 0.4150 1.0
H H15 8 0.2401 0.3149 0.0961 1.0
H H16 8 0.2493 0.4053 0.2469 1.0
C C17 8 0.0096 0.0488 0.8860 1.0
C C18 8 0.0161 0.1990 0.9163 1.0
C C19 8 0.0343 0.3146 0.5715 1.0
C C20 8 0.0504 0.0095 0.1485 1.0
C C21 8 0.0670 0.4996 0.1754 1.0
C C22 8 0.0686 0.0223 0.3898 1.0
C C23 8 0.0874 0.1302 0.6817 1.0
C C24 8 0.0923 0.1705 0.3667 1.0
C C25 8 0.0954 0.2553 0.6109 1.0
C C26 8 0.1098 0.0910 0.9229 1.0
C C27 8 0.1240 0.4098 0.6461 1.0
C C28 8 0.1542 0.1994 0.3767 1.0
C C29 8 0.1721 0.0627 0.9329 1.0
C C30 8 0.1930 0.0844 0.4091 1.0
C C31 8 0.2079 0.3682 0.1286 1.0
C C32 8 0.2351 0.4701 0.1985 1.0
S S33 8 0.1650 0.4938 0.0571 1.0
S S34 8 0.1782 0.3923 0.7376 1.0
N N35 8 0.0762 0.2254 0.9390 1.0
O O36 8 0.0199 0.4628 0.6141 1.0
]
|
[0.129,0.181,0.258,0.272,0.296,0.434,0.63,0.794,0.303,0.383,0.318,0.147,0.215,0.14,0.275,0.549,0.397,0.7,0.603,0.822,1.0,0.673,0.628,0.603,0.473,0.464,0.4,0.347,0.325,0.292,0.274,0.244,0.225,0.212,0.193,0.193,0.185,0.183,0.177,0.164]
|
COD
|
2213251
|
C14H20MnN2O10
|
data_[Mn1H20C14N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.4191]
_cell_length_b [9.0498]
_cell_length_c [10.0440]
_cell_angle_alpha [108.1600]
_cell_angle_beta [99.3200]
_cell_angle_gamma [103.3800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH20C14(NO5)2]
_chemical_formula_sum '[Mn1 H20 C14 N2 O10]'
_cell_volume [440.4967]
_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
[
Mn Mn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0439 0.1340 0.9250 1.0
H H2 2 0.0450 0.5298 0.3660 1.0
H H3 2 0.0790 0.0990 0.6924 1.0
H H4 2 0.1039 0.5406 0.8897 1.0
H H5 2 0.1060 0.2110 0.4340 1.0
H H6 2 0.1955 0.2578 0.1691 1.0
H H7 2 0.2250 0.6807 0.4382 1.0
H H8 2 0.2760 0.6657 0.1325 1.0
H H9 2 0.3070 0.1727 0.3760 1.0
H H10 2 0.3194 0.2135 0.6687 1.0
C C11 2 0.2162 0.2010 0.9640 1.0
C C12 2 0.2691 0.1374 0.7164 1.0
C C13 2 0.2777 0.6057 0.9247 1.0
C C14 2 0.3070 0.2742 0.1103 1.0
C C15 2 0.3723 0.9922 0.6589 1.0
C C16 2 0.3808 0.6810 0.0702 1.0
C C17 2 0.4293 0.6243 0.8253 1.0
N N18 2 0.3688 0.2227 0.8737 1.0
O O19 2 0.2058 0.5814 0.3884 1.0
O O20 2 0.2242 0.8826 0.5439 1.0
O O21 2 0.2524 0.2510 0.4197 1.0
O O22 2 0.3337 0.5528 0.6887 1.0
O O23 2 0.4111 0.0038 0.2754 1.0
]
|
[0.266,0.225,0.565,0.357,0.193,0.459,0.354,0.269,0.374,0.55,0.348,0.465,0.474,0.639,0.257,0.332,0.456,0.491,0.203,0.631,1.0,0.912,0.862,0.818,0.797,0.764,0.616,0.562,0.462,0.455,0.43,0.428,0.42,0.407,0.388,0.381,0.379,0.359,0.355,0.355]
|
COD
|
2223992
|
C16H16N2O3
|
data_[H128C128N16O24]
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 [8.0760]
_cell_length_b [24.1220]
_cell_length_c [14.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C16N2O3]
_chemical_formula_sum '[H128 C128 N16 O24]'
_cell_volume [2920.1910]
_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 0.0170 0.0868 0.3803 1.0
H H1 8 0.0342 0.6396 0.5480 1.0
H H2 8 0.0374 0.5479 0.2962 1.0
H H3 8 0.0480 0.6882 0.7470 1.0
H H4 8 0.0547 0.6204 0.8353 1.0
H H5 8 0.0571 0.5775 0.5759 1.0
H H6 8 0.1079 0.5586 0.9637 1.0
H H7 8 0.1376 0.1841 0.1811 1.0
H H8 8 0.1493 0.0310 0.7364 1.0
H H9 8 0.1668 0.7440 0.3927 1.0
H H10 8 0.1838 0.1630 0.3979 1.0
H H11 8 0.2071 0.6998 0.9405 1.0
H H12 8 0.2109 0.6127 0.5468 1.0
H H13 8 0.2268 0.0194 0.5260 1.0
H H14 8 0.2328 0.2441 0.4822 1.0
H H15 8 0.2432 0.0967 0.1560 1.0
C C16 8 0.0107 0.2205 0.3677 1.0
C C17 8 0.0268 0.6220 0.1284 1.0
C C18 8 0.0735 0.1676 0.3817 1.0
C C19 8 0.0952 0.6062 0.5366 1.0
C C20 8 0.1079 0.5261 0.3305 1.0
C C21 8 0.1438 0.5415 0.4177 1.0
C C22 8 0.1510 0.6060 0.8105 1.0
C C23 8 0.1534 0.7267 0.1588 1.0
C C24 8 0.1755 0.0210 0.7946 1.0
C C25 8 0.1812 0.5375 0.9299 1.0
C C26 8 0.1889 0.6277 0.1508 1.0
C C27 8 0.2177 0.5539 0.8439 1.0
C C28 8 0.2352 0.7190 0.6768 1.0
C C29 8 0.2475 0.7363 0.9275 1.0
C C30 8 0.2486 0.1801 0.1658 1.0
C C31 8 0.2488 0.5096 0.4675 1.0
N N32 8 0.1476 0.6816 0.7228 1.0
N N33 8 0.2230 0.6320 0.7476 1.0
O O34 8 0.0703 0.5894 0.4458 1.0
O O35 8 0.1010 0.2323 0.8781 1.0
O O36 8 0.1210 0.2107 0.6534 1.0
]
|
[0.179,0.498,0.131,0.266,0.503,0.379,0.506,0.51,0.396,0.258,0.639,0.257,0.324,0.163,0.302,0.385,0.244,0.282,0.197,0.519,1.0,0.625,0.59,0.529,0.513,0.484,0.413,0.291,0.278,0.225,0.215,0.209,0.181,0.161,0.161,0.157,0.152,0.143,0.141,0.138]
|
COD
|
2230614
|
C13H10BrN3
|
data_[H80C104Br8N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7088]
_cell_length_b [25.3217]
_cell_length_c [13.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C13BrN3]
_chemical_formula_sum '[H80 C104 Br8 N24]'
_cell_volume [2329.6759]
_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 0.0027 0.0628 0.5441 1.0
H H1 8 0.0254 0.0952 0.6409 1.0
H H2 8 0.0518 0.6230 0.9539 1.0
H H3 8 0.0975 0.1853 0.3783 1.0
H H4 8 0.1475 0.6778 0.8022 1.0
H H5 8 0.1476 0.7307 0.3043 1.0
H H6 8 0.1610 0.7306 0.0506 1.0
H H7 8 0.1644 0.6782 0.5525 1.0
H H8 8 0.2210 0.5138 0.1620 1.0
H H9 8 0.2281 0.5934 0.3907 1.0
C C10 8 0.0313 0.5318 0.6369 1.0
C C11 8 0.0361 0.0604 0.1368 1.0
C C12 8 0.0528 0.5908 0.9171 1.0
C C13 8 0.0574 0.7490 0.0801 1.0
C C14 8 0.0590 0.6963 0.5811 1.0
C C15 8 0.0838 0.1103 0.8743 1.0
C C16 8 0.0945 0.1683 0.8759 1.0
C C17 8 0.0963 0.2220 0.3774 1.0
C C18 8 0.1434 0.0142 0.1481 1.0
C C19 8 0.1653 0.5609 0.3840 1.0
C C20 8 0.1709 0.0269 0.8837 1.0
C C21 8 0.2485 0.2492 0.3335 1.0
C C22 8 0.2488 0.1960 0.8322 1.0
Br Br23 8 0.1666 0.1265 0.1526 1.0
N N24 8 0.0833 0.5844 0.6427 1.0
N N25 8 0.2251 0.0172 0.3952 1.0
N N26 8 0.2430 0.0775 0.8906 1.0
]
|
[0.608,0.456,0.461,0.343,0.422,0.441,0.383,0.313,0.181,0.277,0.168,0.9,0.242,0.784,0.515,0.823,0.326,0.647,0.573,0.618,1.0,0.142,0.141,0.137,0.134,0.097,0.09,0.084,0.075,0.073,0.073,0.072,0.069,0.068,0.065,0.06,0.058,0.058,0.057,0.052]
|
COD
|
2312669
|
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 [13.7578]
_cell_length_b [12.5548]
_cell_length_c [35.5412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4374]
_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 [5674.1728]
_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 0.1368 0.0115 0.8375 1.0
B B1 4 0.3676 0.5130 0.1376 1.0
H H2 4 0.0023 0.5281 0.5993 0.524
H H3 4 0.0036 0.1556 0.9064 0.524
H H4 4 0.0047 0.6284 0.5271 1.0
H H5 4 0.0061 0.5140 0.0612 1.0
H H6 4 0.0077 0.6737 0.9859 1.0
H H7 4 0.0226 0.1878 0.4746 1.0
H H8 4 0.0333 0.1174 0.9112 0.476
H H9 4 0.0398 0.6697 0.3971 1.0
H H10 4 0.0446 0.0261 0.3831 1.0
H H11 4 0.0482 0.5223 0.6093 0.476
H H12 4 0.0602 0.7381 0.8694 1.0
H H13 4 0.0703 0.7395 0.6828 1.0
H H14 4 0.0848 0.5293 0.1827 1.0
H H15 4 0.0909 0.2155 0.2774 1.0
H H16 4 0.0913 0.7238 0.7925 1.0
H H17 4 0.0926 0.7394 0.6053 0.476
H H18 4 0.0973 0.1374 0.2207 1.0
H H19 4 0.0985 0.1824 0.6301 1.0
H H20 4 0.1006 0.6721 0.5157 1.0
H H21 4 0.1146 0.1978 0.6974 1.0
H H22 4 0.1152 0.2055 0.3705 1.0
H H23 4 0.1232 0.6306 0.7052 1.0
H H24 4 0.1316 0.6987 0.2654 1.0
H H25 4 0.1353 0.0616 0.3370 1.0
H H26 4 0.1373 0.6224 0.9447 1.0
H H27 4 0.1392 0.1972 0.1296 1.0
H H28 4 0.1448 0.0915 0.0181 1.0
H H29 4 0.1491 0.0799 0.1924 1.0
H H30 4 0.1558 0.2059 0.5510 1.0
H H31 4 0.1559 0.5160 0.4588 1.0
H H32 4 0.1631 0.6384 0.6037 0.476
H H33 4 0.1731 0.6286 0.6054 0.524
H H34 4 0.1785 0.7496 0.1511 0.524
H H35 4 0.1793 0.2413 0.5118 1.0
H H36 4 0.1804 0.1250 0.0652 1.0
H H37 4 0.1825 0.5057 0.0715 1.0
H H38 4 0.1836 0.5310 0.6363 0.524
H H39 4 0.1894 0.0259 0.4776 1.0
H H40 4 0.1938 0.2175 0.7809 1.0
H H41 4 0.2071 0.6272 0.4542 1.0
H H42 4 0.2087 0.6138 0.7821 1.0
H H43 4 0.2137 0.0821 0.2913 1.0
H H44 4 0.2139 0.7461 0.6681 0.476
H H45 4 0.2200 0.2448 0.1976 1.0
H H46 4 0.2290 0.6187 0.6708 0.476
H H47 4 0.2313 0.6868 0.9783 1.0
H H48 4 0.2390 0.2316 0.3884 1.0
H H49 4 0.2450 0.1551 0.9536 1.0
H H50 4 0.2468 0.0113 0.7611 1.0
H H51 4 0.2469 0.6603 0.6819 0.524
H H52 4 0.2567 0.0670 0.3678 1.0
H H53 4 0.2589 0.6970 0.0976 1.0
H H54 4 0.2616 0.5247 0.1925 1.0
H H55 4 0.2624 0.5558 0.4940 1.0
H H56 4 0.2635 0.6216 0.8516 1.0
H H57 4 0.2739 0.5419 0.0140 1.0
H H58 4 0.2842 0.7108 0.7808 1.0
H H59 4 0.2909 0.7202 0.3824 1.0
H H60 4 0.2969 0.6692 0.5601 1.0
H H61 4 0.3059 0.1564 0.3218 1.0
H H62 4 0.3085 0.0747 0.4535 1.0
H H63 4 0.3377 0.5485 0.7403 1.0
H H64 4 0.3429 0.5659 0.2866 1.0
H H65 4 0.3505 0.1142 0.9891 1.0
H H66 4 0.3527 0.1507 0.9463 1.0
H H67 4 0.3553 0.1544 0.7687 1.0
H H68 4 0.3572 0.6765 0.3569 1.0
H H69 4 0.3580 0.1076 0.2094 1.0
H H70 4 0.3634 0.1881 0.6677 1.0
H H71 4 0.3708 0.6321 0.4416 1.0
H H72 4 0.3714 0.6506 0.8460 1.0
H H73 4 0.3801 0.1557 0.8588 1.0
H H74 4 0.3838 0.1411 0.1474 1.0
H H75 4 0.3860 0.6785 0.1906 1.0
H H76 4 0.3935 0.5618 0.9343 1.0
H H77 4 0.3939 0.0394 0.4973 1.0
H H78 4 0.4086 0.0696 0.5705 1.0
H H79 4 0.4098 0.6302 0.9747 1.0
H H80 4 0.4171 0.1126 0.0886 1.0
H H81 4 0.4273 0.5240 0.4373 1.0
H H82 4 0.4275 0.2408 0.5501 1.0
H H83 4 0.4285 0.1859 0.4238 1.0
H H84 4 0.4295 0.0592 0.7647 1.0
H H85 4 0.4300 0.5601 0.4809 1.0
H H86 4 0.4334 0.0408 0.8729 1.0
H H87 4 0.4519 0.6758 0.5476 1.0
H H88 4 0.4562 0.5935 0.8050 1.0
H H89 4 0.4640 0.0563 0.3842 1.0
H H90 4 0.4775 0.5523 0.6673 1.0
H H91 4 0.4931 0.1770 0.8288 1.0
H H92 4 0.4978 0.2221 0.2441 1.0
C C93 4 0.0124 0.7034 0.3699 1.0
C C94 4 0.0232 0.6689 0.5069 1.0
C C95 4 0.0254 0.2214 0.5002 1.0
C C96 4 0.0277 0.5231 0.1210 1.0
C C97 4 0.0298 0.5969 0.6128 1.0
C C98 4 0.0579 0.5161 0.0881 1.0
C C99 4 0.0950 0.6680 0.6786 1.0
C C100 4 0.0987 0.2445 0.1406 1.0
C C101 4 0.1020 0.1383 0.1936 1.0
C C102 4 0.1044 0.5256 0.1599 1.0
C C103 4 0.1184 0.6687 0.6172 0.476
C C104 4 0.1289 0.1387 0.0373 1.0
C C105 4 0.1310 0.2490 0.0263 1.0
C C106 4 0.1421 0.2426 0.1861 1.0
C C107 4 0.1511 0.6016 0.6271 0.524
C C108 4 0.1535 0.7390 0.2913 1.0
C C109 4 0.1628 0.2360 0.2959 1.0
C C110 4 0.1637 0.5122 0.0945 1.0
C C111 4 0.1768 0.6769 0.6609 1.0
C C112 4 0.1781 0.2114 0.3636 1.0
C C113 4 0.1992 0.1067 0.3468 1.0
C C114 4 0.2103 0.5228 0.1655 1.0
C C115 4 0.2144 0.6240 0.9601 1.0
C C116 4 0.2222 0.5542 0.4646 1.0
C C117 4 0.2301 0.1389 0.3121 1.0
C C118 4 0.2385 0.6832 0.7943 1.0
C C119 4 0.2444 0.5173 0.1333 1.0
C C120 4 0.2480 0.5259 0.9846 1.0
C C121 4 0.2858 0.0023 0.9438 1.0
C C122 4 0.2942 0.7175 0.3550 1.0
C C123 4 0.2980 0.6734 0.8397 1.0
C C124 4 0.3107 0.1156 0.9596 1.0
C C125 4 0.3145 0.0072 0.7848 1.0
C C126 4 0.3230 0.6935 0.0934 1.0
C C127 4 0.3331 0.0153 0.4731 1.0
C C128 4 0.3452 0.7261 0.5707 1.0
C C129 4 0.3610 0.5827 0.9537 1.0
C C130 4 0.3772 0.1972 0.6437 1.0
C C131 4 0.3847 0.1065 0.6221 1.0
C C132 4 0.3876 0.5590 0.4516 1.0
C C133 4 0.3891 0.2001 0.1315 1.0
C C134 4 0.3909 0.6080 0.1101 1.0
C C135 4 0.3911 0.0874 0.7811 1.0
C C136 4 0.3946 0.5020 0.7542 1.0
C C137 4 0.3965 0.0868 0.8490 1.0
C C138 4 0.4034 0.1279 0.5867 1.0
C C139 4 0.4062 0.0901 0.2360 1.0
C C140 4 0.4085 0.1828 0.0968 1.0
C C141 4 0.4150 0.2306 0.5744 1.0
C C142 4 0.4371 0.7291 0.5637 1.0
C C143 4 0.4417 0.6307 0.2044 1.0
C C144 4 0.4496 0.5371 0.1845 1.0
C C145 4 0.4637 0.1040 0.8246 1.0
C C146 4 0.4657 0.5285 0.7932 1.0
C C147 4 0.4852 0.6103 0.1038 1.0
C C148 4 0.4886 0.1578 0.2565 1.0
C C149 4 0.4924 0.1887 0.4194 1.0
Cl Cl150 4 0.0207 0.0231 0.7537 1.0
O O151 4 0.0016 0.6259 0.3384 1.0
O O152 4 0.0101 0.6080 0.6495 1.0
O O153 4 0.0278 0.1225 0.0350 1.0
O O154 4 0.1613 0.2105 0.8320 1.0
O O155 4 0.1991 0.6687 0.3257 1.0
O O156 4 0.2259 0.0054 0.9013 1.0
O O157 4 0.2644 0.6322 0.9336 1.0
O O158 4 0.3010 0.0356 0.8219 1.0
]
|
[0.268,0.408,0.433,0.288,0.411,0.288,0.487,0.432,0.435,0.397,0.361,0.28,0.143,0.389,0.325,0.258,0.463,0.376,0.274,0.386,1.0,0.823,0.751,0.703,0.649,0.649,0.625,0.611,0.607,0.602,0.556,0.549,0.541,0.53,0.521,0.519,0.508,0.501,0.492,0.485]
|
COD
|
2227726
|
C19H19N3NiO3
|
data_[Ni8H152C152N24O24]
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_12_12_1]
_cell_length_a [11.5089]
_cell_length_b [16.6194]
_cell_length_c [18.9934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH19C19(NO)3]
_chemical_formula_sum '[Ni8 H152 C152 N24 O24]'
_cell_volume [3632.8869]
_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
[
Ni Ni0 4 0.2092 0.1917 0.8112 1.0
Ni Ni1 4 0.2422 0.5757 0.4447 1.0
H H2 4 0.0083 0.3277 0.3801 1.0
H H3 4 0.0242 0.1806 0.1399 1.0
H H4 4 0.0269 0.3415 0.2993 1.0
H H5 4 0.0536 0.4367 0.5663 1.0
H H6 4 0.0537 0.0988 0.6134 1.0
H H7 4 0.0583 0.5334 0.0269 1.0
H H8 4 0.0584 0.2313 0.6558 1.0
H H9 4 0.0646 0.8067 0.5992 1.0
H H10 4 0.0839 0.3456 0.0544 1.0
H H11 4 0.0844 0.4800 0.3117 1.0
H H12 4 0.0923 0.2714 0.3378 1.0
H H13 4 0.0951 0.5974 0.5799 1.0
H H14 4 0.1032 0.9748 0.4223 1.0
H H15 4 0.1139 0.0529 0.8964 1.0
H H16 4 0.1208 0.8683 0.9316 1.0
H H17 4 0.1264 0.0905 0.2036 1.0
H H18 4 0.1277 0.3259 0.1775 1.0
H H19 4 0.1380 0.1911 0.5420 1.0
H H20 4 0.1391 0.0296 0.0186 1.0
H H21 4 0.1403 0.0297 0.7022 1.0
H H22 4 0.1537 0.4599 0.6682 1.0
H H23 4 0.1584 0.0120 0.3126 1.0
H H24 4 0.1663 0.6253 0.0871 1.0
H H25 4 0.1680 0.6392 0.6909 1.0
H H26 4 0.1715 0.7995 0.6986 1.0
H H27 4 0.1716 0.3572 0.4639 1.0
H H28 4 0.1936 0.8213 0.8260 1.0
H H29 4 0.1960 0.7759 0.4666 1.0
H H30 4 0.2007 0.1082 0.5319 1.0
H H31 4 0.2043 0.0087 0.6317 1.0
H H32 4 0.2170 0.5983 0.9368 1.0
H H33 4 0.2209 0.3747 0.3202 1.0
H H34 4 0.2295 0.4898 0.7631 1.0
H H35 4 0.2344 0.6900 0.9209 1.0
H H36 4 0.2388 0.9313 0.1853 1.0
H H37 4 0.2402 0.8238 0.0766 1.0
H H38 4 0.2441 0.2901 0.6422 1.0
H H39 4 0.2492 0.8608 0.5656 1.0
C C40 4 0.0003 0.6677 0.3148 1.0
C C41 4 0.0176 0.1559 0.7381 1.0
C C42 4 0.0240 0.4179 0.6088 1.0
C C43 4 0.0286 0.0921 0.2927 1.0
C C44 4 0.0366 0.5477 0.0724 1.0
C C45 4 0.0384 0.8327 0.6395 1.0
C C46 4 0.0449 0.4031 0.7361 1.0
C C47 4 0.0478 0.4921 0.4158 1.0
C C48 4 0.0604 0.0130 0.3976 1.0
C C49 4 0.0608 0.1140 0.2234 1.0
C C50 4 0.0611 0.8608 0.7630 1.0
C C51 4 0.0637 0.3254 0.3424 1.0
C C52 4 0.0662 0.3775 0.8634 1.0
C C53 4 0.0734 0.6266 0.1773 1.0
C C54 4 0.0799 0.8769 0.8901 1.0
C C55 4 0.0844 0.4312 0.6702 1.0
C C56 4 0.0923 0.0350 0.3324 1.0
C C57 4 0.0985 0.1883 0.6815 1.0
C C58 4 0.1009 0.8266 0.6993 1.0
C C59 4 0.1015 0.6029 0.1087 1.0
C C60 4 0.1022 0.7048 0.2868 1.0
C C61 4 0.1076 0.4143 0.8014 1.0
C C62 4 0.1231 0.8486 0.8268 1.0
C C63 4 0.1261 0.4706 0.3559 1.0
C C64 4 0.1286 0.1202 0.6293 1.0
C C65 4 0.1375 0.6856 0.2179 1.0
C C66 4 0.1567 0.0862 0.9260 1.0
C C67 4 0.1644 0.3819 0.3583 1.0
C C68 4 0.1689 0.0729 0.9934 1.0
C C69 4 0.1712 0.6139 0.5877 1.0
C C70 4 0.1775 0.3436 0.1422 1.0
C C71 4 0.1871 0.1518 0.5640 1.0
C C72 4 0.1891 0.0504 0.6654 1.0
C C73 4 0.2082 0.4631 0.8041 1.0
C C74 4 0.2107 0.6369 0.6493 1.0
C C75 4 0.2269 0.3607 0.4262 1.0
C C76 4 0.2308 0.1320 0.0186 1.0
C C77 4 0.2362 0.7240 0.1880 1.0
N N78 4 0.1506 0.3547 0.0732 1.0
N N79 4 0.1990 0.2233 0.7190 1.0
N N80 4 0.2109 0.1510 0.9043 1.0
N N81 4 0.2269 0.5262 0.3590 1.0
N N82 4 0.2387 0.8183 0.4640 1.0
N N83 4 0.2483 0.3831 0.0379 1.0
O O84 4 0.0518 0.9670 0.0799 1.0
O O85 4 0.0638 0.1452 0.7992 1.0
O O86 4 0.0840 0.6387 0.7751 1.0
O O87 4 0.0951 0.5366 0.4644 1.0
O O88 4 0.1178 0.3809 0.9248 1.0
O O89 4 0.1546 0.7567 0.3282 1.0
]
|
[0.237,0.253,0.253,0.421,0.157,0.312,0.312,0.243,0.258,0.237,0.258,0.31,0.116,0.215,0.116,0.269,0.269,0.215,0.103,0.188,1.0,0.654,0.629,0.623,0.567,0.507,0.503,0.447,0.436,0.424,0.409,0.365,0.324,0.323,0.319,0.309,0.307,0.3,0.288,0.28]
|
COD
|
2222414
|
C14H10O6S2
|
data_[H40C56S8O24]
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_12_12_1]
_cell_length_a [5.3065]
_cell_length_b [11.1657]
_cell_length_c [23.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5C7SO3]
_chemical_formula_sum '[H40 C56 S8 O24]'
_cell_volume [1416.4493]
_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 0.0637 0.4155 0.1207 1.0
H H1 4 0.1396 0.2349 0.9606 1.0
H H2 4 0.1534 0.3870 0.8959 1.0
H H3 4 0.1715 0.9271 0.8893 1.0
H H4 4 0.1880 0.9057 0.0942 1.0
H H5 4 0.2170 0.3570 0.7123 1.0
H H6 4 0.2310 0.1620 0.7714 1.0
H H7 4 0.2337 0.7470 0.0341 1.0
H H8 4 0.2460 0.5660 0.8089 1.0
H H9 4 0.2480 0.9200 0.7099 1.0
C C10 4 0.0058 0.7582 0.2980 1.0
C C11 4 0.0236 0.2360 0.9315 1.0
C C12 4 0.0317 0.3274 0.8927 1.0
C C13 4 0.0378 0.7624 0.8137 1.0
C C14 4 0.0443 0.1441 0.4339 1.0
C C15 4 0.0804 0.8402 0.0970 1.0
C C16 4 0.1095 0.7447 0.0615 1.0
C C17 4 0.1095 0.3396 0.3628 1.0
C C18 4 0.1407 0.8315 0.6512 1.0
C C19 4 0.1560 0.6450 0.5725 1.0
C C20 4 0.1790 0.3533 0.1168 1.0
C C21 4 0.1795 0.2604 0.1565 1.0
C C22 4 0.2280 0.1406 0.3931 1.0
C C23 4 0.2355 0.7614 0.8571 1.0
S S24 4 0.0244 0.0240 0.4836 1.0
S S25 4 0.1565 0.5319 0.5199 1.0
O O26 4 0.0066 0.6784 0.7811 1.0
O O27 4 0.0215 0.6743 0.2644 1.0
O O28 4 0.1036 0.3601 0.6873 1.0
O O29 4 0.1235 0.9241 0.6877 1.0
O O30 4 0.1299 0.4391 0.3306 1.0
O O31 4 0.1551 0.8528 0.2954 1.0
]
|
[0.264,0.264,0.195,0.5,0.431,0.242,0.187,0.305,0.306,0.306,0.176,0.331,0.661,0.331,0.366,0.438,0.608,0.608,0.286,0.375,1.0,0.959,0.824,0.621,0.618,0.606,0.569,0.526,0.469,0.456,0.395,0.39,0.37,0.37,0.361,0.335,0.299,0.28,0.27,0.269]
|
COD
|
2226570
|
C16H13IO2S
|
data_[H104C128S8I8O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4560]
_cell_length_b [34.0313]
_cell_length_c [11.7297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C16SIO2]
_chemical_formula_sum '[H104 C128 S8 I8 O16]'
_cell_volume [2976.2633]
_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 0.0172 0.6537 0.8526 1.0
H H1 8 0.0327 0.6334 0.9722 1.0
H H2 8 0.0824 0.2286 0.0261 1.0
H H3 8 0.1047 0.6120 0.8631 1.0
H H4 8 0.1171 0.2042 0.5101 1.0
H H5 8 0.1420 0.5494 0.4594 1.0
H H6 8 0.1639 0.7186 0.1990 1.0
H H7 8 0.1685 0.0844 0.5900 1.0
H H8 8 0.1774 0.1876 0.8802 1.0
H H9 8 0.1894 0.1069 0.7060 1.0
H H10 8 0.1937 0.5221 0.1263 1.0
H H11 8 0.1990 0.7143 0.7171 1.0
H H12 8 0.2483 0.5882 0.0802 1.0
C C13 8 0.0131 0.6290 0.8923 1.0
C C14 8 0.1340 0.2392 0.9609 1.0
C C15 8 0.1549 0.2205 0.4512 1.0
C C16 8 0.1628 0.5302 0.2959 1.0
C C17 8 0.1631 0.5572 0.3845 1.0
C C18 8 0.1683 0.1103 0.6250 1.0
C C19 8 0.1900 0.2147 0.8734 1.0
C C20 8 0.1945 0.5411 0.1832 1.0
C C21 8 0.1963 0.5963 0.3566 1.0
C C22 8 0.2055 0.6328 0.4196 1.0
C C23 8 0.2139 0.7291 0.2650 1.0
C C24 8 0.2273 0.6067 0.2435 1.0
C C25 8 0.2274 0.5804 0.1550 1.0
C C26 8 0.2320 0.2042 0.3539 1.0
C C27 8 0.2353 0.7308 0.7760 1.0
C C28 8 0.2429 0.6617 0.3434 1.0
S S29 8 0.1515 0.6392 0.5649 1.0
I I30 8 0.1108 0.0288 0.8371 1.0
O O31 8 0.0183 0.1168 0.9133 1.0
O O32 8 0.2433 0.1467 0.2346 1.0
]
|
[0.472,0.35,0.216,0.32,0.363,0.222,0.168,0.862,0.716,0.278,0.534,0.854,0.763,0.231,0.494,0.542,0.232,0.373,0.927,0.418,1.0,0.956,0.873,0.771,0.686,0.682,0.674,0.665,0.65,0.613,0.601,0.582,0.577,0.575,0.575,0.559,0.554,0.526,0.519,0.501]
|
COD
|
2233857
|
C16H13N3O3
|
data_[H104C128N24O24]
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 [C2/c]
_cell_length_a [14.4614]
_cell_length_b [16.5383]
_cell_length_c [12.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C16(NO)3]
_chemical_formula_sum '[H104 C128 N24 O24]'
_cell_volume [2716.7767]
_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 0.0095 0.3101 0.4134 1.0
H H1 8 0.0619 0.3734 0.3637 1.0
H H2 8 0.1051 0.0028 0.6790 1.0
H H3 8 0.1137 0.4999 0.9589 1.0
H H4 8 0.1268 0.3989 0.8013 1.0
H H5 8 0.1329 0.3043 0.4537 1.0
H H6 8 0.1629 0.4154 0.1202 1.0
H H7 8 0.1709 0.4655 0.2929 1.0
H H8 8 0.1715 0.2788 0.2356 1.0
H H9 8 0.1964 0.1702 0.9795 1.0
H H10 8 0.2084 0.1989 0.1962 1.0
H H11 8 0.2148 0.0293 0.9859 1.0
H H12 8 0.2199 0.2044 0.3248 1.0
C C13 8 0.0220 0.2588 0.8998 1.0
C C14 8 0.0345 0.1708 0.8995 1.0
C C15 8 0.0450 0.0372 0.6463 1.0
C C16 8 0.0556 0.0060 0.9037 1.0
C C17 8 0.0563 0.1219 0.6478 1.0
C C18 8 0.0734 0.3413 0.4324 1.0
C C19 8 0.0979 0.3969 0.5340 1.0
C C20 8 0.1021 0.3692 0.6373 1.0
C C21 8 0.1187 0.4787 0.5293 1.0
C C22 8 0.1267 0.4194 0.7330 1.0
C C23 8 0.1356 0.1365 0.9486 1.0
C C24 8 0.1466 0.0535 0.9517 1.0
C C25 8 0.1467 0.4705 0.1248 1.0
C C26 8 0.1512 0.4998 0.7271 1.0
C C27 8 0.1679 0.2302 0.6913 1.0
C C28 8 0.2236 0.2350 0.2623 1.0
N N29 8 0.0678 0.0829 0.4062 1.0
N N30 8 0.0830 0.2839 0.6461 1.0
N N31 8 0.1576 0.1527 0.6947 1.0
O O32 8 0.0126 0.1244 0.1372 1.0
O O33 8 0.0949 0.3073 0.9378 1.0
O O34 8 0.1577 0.1106 0.4523 1.0
]
|
[0.681,0.39,0.889,0.88,0.441,0.955,0.538,0.62,0.366,0.661,0.709,0.84,0.477,0.607,0.336,0.538,0.964,0.68,0.285,0.863,1.0,0.455,0.371,0.332,0.302,0.288,0.28,0.268,0.259,0.259,0.251,0.242,0.241,0.238,0.237,0.231,0.229,0.21,0.208,0.205]
|
COD
|
2208548
|
C25H35O3PS
|
data_[P4H140C100S4O12]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6199]
_cell_length_b [16.8240]
_cell_length_c [26.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH35C25SO3]
_chemical_formula_sum '[P4 H140 C100 S4 O12]'
_cell_volume [2540.5369]
_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 0.0091 0.7100 0.2641 1.0
H H1 4 0.0013 0.0447 0.8343 1.0
H H2 4 0.0230 0.4321 0.4337 1.0
H H3 4 0.0263 0.9076 0.3173 1.0
H H4 4 0.0273 0.0348 0.3484 1.0
H H5 4 0.0309 0.8436 0.3945 1.0
H H6 4 0.0323 0.6425 0.6075 1.0
H H7 4 0.0413 0.7132 0.5335 1.0
H H8 4 0.0458 0.9952 0.6585 1.0
H H9 4 0.0607 0.4161 0.9310 1.0
H H10 4 0.0646 0.6951 0.3999 1.0
H H11 4 0.0665 0.7953 0.6027 1.0
H H12 4 0.0713 0.8653 0.5286 1.0
H H13 4 0.0764 0.4785 0.1105 1.0
H H14 4 0.0783 0.1048 0.7927 1.0
H H15 4 0.0844 0.0014 0.0345 1.0
H H16 4 0.1113 0.8679 0.6884 1.0
H H17 4 0.1120 0.1672 0.5113 1.0
H H18 4 0.1147 0.1996 0.3367 1.0
H H19 4 0.1267 0.2492 0.4431 1.0
H H20 4 0.1298 0.7485 0.7520 1.0
H H21 4 0.1330 0.0997 0.9311 1.0
H H22 4 0.1571 0.2292 0.8267 1.0
H H23 4 0.1571 0.8408 0.8144 1.0
H H24 4 0.1607 0.0159 0.7900 1.0
H H25 4 0.1698 0.4364 0.2866 1.0
H H26 4 0.1728 0.9075 0.1711 1.0
H H27 4 0.1861 0.0093 0.3936 1.0
H H28 4 0.1869 0.3080 0.2781 1.0
H H29 4 0.2042 0.4395 0.5327 1.0
H H30 4 0.2072 0.3703 0.9715 1.0
H H31 4 0.2225 0.3571 0.6000 1.0
H H32 4 0.2258 0.6508 0.3612 1.0
H H33 4 0.2357 0.5625 0.2575 1.0
H H34 4 0.2368 0.2204 0.9667 1.0
H H35 4 0.2466 0.0602 0.5602 1.0
C C36 4 0.0566 0.4759 0.2920 1.0
C C37 4 0.0638 0.9924 0.3710 1.0
C C38 4 0.0663 0.1117 0.2185 1.0
C C39 4 0.0681 0.3687 0.9508 1.0
C C40 4 0.0740 0.7960 0.9143 1.0
C C41 4 0.0801 0.2967 0.9170 1.0
C C42 4 0.0874 0.4009 0.5370 1.0
C C43 4 0.0922 0.8942 0.9977 1.0
C C44 4 0.0954 0.5517 0.2745 1.0
C C45 4 0.0973 0.3521 0.5776 1.0
C C46 4 0.0976 0.2189 0.9454 1.0
C C47 4 0.1027 0.9468 0.0440 1.0
C C48 4 0.1148 0.1473 0.9111 1.0
C C49 4 0.1268 0.0595 0.8119 1.0
C C50 4 0.1470 0.9587 0.1831 1.0
C C51 4 0.1509 0.9199 0.3416 1.0
C C52 4 0.1761 0.8469 0.3745 1.0
C C53 4 0.1857 0.9834 0.6755 1.0
C C54 4 0.1976 0.7693 0.3469 1.0
C C55 4 0.2113 0.6987 0.3810 1.0
C C56 4 0.2247 0.2528 0.2714 1.0
C C57 4 0.2257 0.9070 0.6934 1.0
C C58 4 0.2335 0.7901 0.8208 1.0
C C59 4 0.2372 0.1620 0.4889 1.0
C C60 4 0.2447 0.2112 0.4479 1.0
S S61 4 0.0496 0.7319 0.8618 1.0
O O62 4 0.0071 0.2624 0.1867 1.0
O O63 4 0.1887 0.6593 0.8732 1.0
O O64 4 0.2430 0.7115 0.2394 1.0
]
|
[0.207,0.19,0.223,0.218,0.223,0.238,0.238,0.246,0.207,0.442,0.235,0.25,0.185,0.283,0.289,0.289,0.236,0.446,0.236,0.199,1.0,0.636,0.592,0.582,0.564,0.53,0.519,0.479,0.319,0.3,0.298,0.25,0.218,0.211,0.206,0.204,0.199,0.197,0.195,0.193]
|
COD
|
2210175
|
C17H15N3O2
|
data_[H60C68N12O8]
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 [10.5985]
_cell_length_b [11.2970]
_cell_length_c [12.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17N3O2]
_chemical_formula_sum '[H60 C68 N12 O8]'
_cell_volume [1456.0659]
_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 -0.0000 0.2100 0.6410 1.0
H H1 4 0.0070 0.0060 0.9000 1.0
H H2 4 0.0350 0.6590 0.1770 1.0
H H3 4 0.1370 0.0340 0.4010 1.0
H H4 4 0.1800 0.0600 0.7240 1.0
H H5 4 0.1930 0.0390 0.2230 1.0
H H6 4 0.1970 0.1660 0.4000 1.0
H H7 4 0.2170 0.7170 0.4030 1.0
H H8 4 0.2570 0.7310 0.2250 1.0
H H9 4 0.3198 0.5046 0.0616 1.0
H H10 4 0.3682 0.0190 0.4590 1.0
H H11 4 0.3807 0.1185 0.5471 1.0
H H12 4 0.3960 0.1320 0.7740 1.0
H H13 4 0.4120 0.1140 0.2810 1.0
H H14 4 0.4810 0.6560 0.3490 1.0
C C15 4 0.0033 0.1804 0.4876 1.0
C C16 4 0.0516 0.7167 0.9313 1.0
C C17 4 0.0718 0.6857 0.1212 1.0
C C18 4 0.1649 0.0541 0.8771 1.0
C C19 4 0.1798 0.7449 0.4581 1.0
C C20 4 0.1915 0.0986 0.4463 1.0
C C21 4 0.2011 0.7261 0.1477 1.0
C C22 4 0.2259 0.0746 0.7982 1.0
C C23 4 0.2358 0.0730 0.9898 1.0
C C24 4 0.2397 0.0631 0.1694 1.0
C C25 4 0.2572 0.7405 0.5680 1.0
C C26 4 0.3274 0.0538 0.5092 1.0
C C27 4 0.3561 0.1150 0.8272 1.0
C C28 4 0.3682 0.1139 0.0189 1.0
C C29 4 0.3701 0.1035 0.2059 1.0
C C30 4 0.4276 0.1363 0.9346 1.0
C C31 4 0.4344 0.1294 0.1318 1.0
N N32 4 0.1715 0.0480 0.0650 1.0
N N33 4 0.3911 0.7017 0.6054 1.0
N N34 4 0.4391 0.6776 0.5291 1.0
O O35 4 0.0387 0.0154 0.8463 1.0
O O36 4 0.1316 0.1420 0.5251 1.0
]
|
[0.28,0.827,0.162,0.3,0.945,0.283,0.259,0.498,0.572,0.292,0.893,0.38,0.309,0.544,0.796,0.366,0.368,0.91,0.575,0.161,1.0,0.357,0.247,0.226,0.206,0.205,0.179,0.173,0.171,0.147,0.125,0.124,0.123,0.11,0.108,0.102,0.097,0.096,0.094,0.091]
|
COD
|
2231269
|
C6H11N3O2S
|
data_[H88C48S8N24O16]
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 [16.6820]
_cell_length_b [7.2558]
_cell_length_c [17.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C6SN3O2]
_chemical_formula_sum '[H88 C48 S8 N24 O16]'
_cell_volume [1873.7195]
_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 0.0023 0.2412 0.4387 1.0
H H1 8 0.0272 0.0350 0.0831 1.0
H H2 8 0.0374 0.0223 0.3228 1.0
H H3 8 0.0632 0.2323 0.3393 1.0
H H4 8 0.0713 0.1878 0.1537 1.0
H H5 8 0.0773 0.4590 0.9598 1.0
H H6 8 0.0969 0.3880 0.8430 1.0
H H7 8 0.1298 0.2811 0.0069 1.0
H H8 8 0.1365 0.4602 0.0601 1.0
H H9 8 0.2260 0.0240 0.6712 1.0
H H10 8 0.2477 0.4750 0.7361 1.0
C C11 8 0.0168 0.1487 0.1056 1.0
C C12 8 0.0546 0.1204 0.3653 1.0
C C13 8 0.1315 0.5866 0.5063 1.0
C C14 8 0.1594 0.4177 0.7745 1.0
C C15 8 0.2078 0.0361 0.4270 1.0
C C16 8 0.2106 0.4756 0.9938 1.0
S S17 8 0.0782 0.3310 0.6827 1.0
N N18 8 0.1479 0.4213 0.8483 1.0
N N19 8 0.2183 0.4785 0.9232 1.0
N N20 8 0.2363 0.4821 0.7811 1.0
O O21 8 0.1371 0.0717 0.4412 1.0
O O22 8 0.2064 0.0489 0.3569 1.0
]
|
[0.237,0.305,0.613,0.454,0.216,0.748,0.469,0.361,0.49,0.304,0.786,0.677,0.888,0.737,0.98,0.959,0.833,0.835,0.815,0.479,1.0,0.969,0.622,0.453,0.414,0.41,0.332,0.324,0.297,0.272,0.268,0.255,0.24,0.238,0.214,0.197,0.197,0.195,0.191,0.191]
|
COD
|
2203927
|
C35H31CdN3O9
|
data_[Cd4H124C140N12O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3760]
_cell_length_b [20.5760]
_cell_length_c [11.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH31C35(NO3)3]
_chemical_formula_sum '[Cd4 H124 C140 N12 O36]'
_cell_volume [3367.0515]
_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
[
Cd Cd0 4 0.4049 0.6691 0.0003 1.0
H H1 4 0.0036 0.0703 0.1893 1.0
H H2 4 0.0112 0.1820 0.9088 1.0
H H3 4 0.0187 0.5688 0.6903 1.0
H H4 4 0.0363 0.1615 0.3151 1.0
H H5 4 0.0556 0.7388 0.6280 1.0
H H6 4 0.0692 0.0667 0.4550 1.0
H H7 4 0.0917 0.6831 0.5462 1.0
H H8 4 0.0968 0.0470 0.0252 1.0
H H9 4 0.1015 0.5648 0.7803 1.0
H H10 4 0.1029 0.1649 0.5644 1.0
H H11 4 0.1065 0.7333 0.8165 1.0
H H12 4 0.1126 0.5357 0.0333 1.0
H H13 4 0.1215 0.5698 0.6453 1.0
H H14 4 0.1674 0.2271 0.2805 1.0
H H15 4 0.1776 0.1589 0.7508 1.0
H H16 4 0.1838 0.6012 0.1930 1.0
H H17 4 0.2295 0.6922 0.0698 1.0
H H18 4 0.2589 0.7500 0.0209 1.0
H H19 4 0.2679 0.0290 0.2452 1.0
H H20 4 0.2999 0.1128 0.3857 1.0
H H21 4 0.3049 0.2438 0.6525 1.0
H H22 4 0.3064 0.5800 0.7887 1.0
H H23 4 0.3110 0.5525 0.5528 1.0
H H24 4 0.3199 0.7316 0.8002 1.0
H H25 4 0.3729 0.0852 0.5691 1.0
H H26 4 0.4114 0.7160 0.7619 1.0
H H27 4 0.4216 0.1700 0.8104 1.0
H H28 4 0.4372 0.0554 0.7235 1.0
H H29 4 0.4574 0.0963 0.0780 1.0
H H30 4 0.4903 0.5171 0.5997 1.0
H H31 4 0.4973 0.6684 0.2698 1.0
C C32 4 0.0532 0.6923 0.6134 1.0
C C33 4 0.0567 0.0980 0.1717 1.0
C C34 4 0.0759 0.1522 0.2473 1.0
C C35 4 0.0814 0.5843 0.7077 1.0
C C36 4 0.1010 0.0643 0.5314 1.0
C C37 4 0.1067 0.6848 0.8187 1.0
C C38 4 0.1122 0.0848 0.0767 1.0
C C39 4 0.1206 0.1222 0.5969 1.0
C C40 4 0.1252 0.0043 0.5776 1.0
C C41 4 0.1532 0.1906 0.2255 1.0
C C42 4 0.1638 0.1188 0.7069 1.0
C C43 4 0.1702 0.5007 0.1907 1.0
C C44 4 0.1894 0.0573 0.7578 1.0
C C45 4 0.1919 0.1245 0.0495 1.0
C C46 4 0.1955 0.5626 0.2387 1.0
C C47 4 0.2110 0.1791 0.1248 1.0
C C48 4 0.2326 0.0519 0.8729 1.0
C C49 4 0.2381 0.5687 0.3486 1.0
C C50 4 0.2497 0.1122 0.9493 1.0
C C51 4 0.2549 0.5100 0.4163 1.0
C C52 4 0.2645 0.6353 0.3970 1.0
C C53 4 0.2897 0.2195 0.0984 1.0
C C54 4 0.2979 0.0189 0.3215 1.0
C C55 4 0.3159 0.0675 0.4034 1.0
C C56 4 0.3213 0.5452 0.8474 1.0
C C57 4 0.3232 0.1548 0.9241 1.0
C C58 4 0.3459 0.2095 0.0015 1.0
C C59 4 0.3591 0.0510 0.5096 1.0
C C60 4 0.3814 0.5147 0.0322 1.0
C C61 4 0.4278 0.5359 0.1456 1.0
C C62 4 0.4302 0.2484 0.4805 1.0
C C63 4 0.4506 0.0087 0.7341 1.0
C C64 4 0.4872 0.6215 0.2598 1.0
C C65 4 0.4885 0.0796 0.1489 1.0
C C66 4 0.4932 0.5135 0.3373 1.0
N N67 4 0.0822 0.6557 0.7174 1.0
N N68 4 0.3643 0.5614 0.9504 1.0
N N69 4 0.4464 0.6008 0.1579 1.0
O O70 4 0.1286 0.6569 0.9123 1.0
O O71 4 0.2537 0.6846 0.3302 1.0
O O72 4 0.2763 0.7187 0.0678 1.0
O O73 4 0.2954 0.5148 0.5250 1.0
O O74 4 0.2969 0.6382 0.5025 1.0
O O75 4 0.3660 0.7055 0.8073 1.0
O O76 4 0.3755 0.1444 0.8256 1.0
O O77 4 0.4501 0.2034 0.5542 1.0
O O78 4 0.4810 0.2402 0.8892 1.0
]
|
[0.359,0.278,0.379,0.129,0.275,0.449,0.331,0.4,0.417,0.66,0.358,0.298,0.293,0.302,0.198,0.168,0.251,0.228,0.31,0.362,1.0,0.556,0.454,0.401,0.37,0.359,0.321,0.28,0.245,0.239,0.234,0.225,0.217,0.202,0.202,0.197,0.197,0.188,0.187,0.186]
|
COD
|
2211664
|
C15H13N3O3
|
data_[H104C120N24O24]
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 [7.0477]
_cell_length_b [15.1868]
_cell_length_c [24.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C15(NO)3]
_chemical_formula_sum '[H104 C120 N24 O24]'
_cell_volume [2614.3639]
_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 0.0108 0.1179 0.3654 1.0
H H1 8 0.0142 0.2373 0.7000 1.0
H H2 8 0.0347 0.0272 0.4420 1.0
H H3 8 0.0459 0.6662 0.3197 1.0
H H4 8 0.1381 0.7373 0.9125 1.0
H H5 8 0.1405 0.0529 0.2320 1.0
H H6 8 0.1439 0.6165 0.4483 1.0
H H7 8 0.1541 0.5159 0.5208 1.0
H H8 8 0.1564 0.7191 0.6291 1.0
H H9 8 0.1594 0.6806 0.0562 1.0
H H10 8 0.1732 0.1938 0.1813 1.0
H H11 8 0.2205 0.1626 0.8500 1.0
H H12 8 0.2417 0.0730 0.7737 1.0
C C13 8 0.0506 0.2005 0.1998 1.0
C C14 8 0.0643 0.0607 0.3620 1.0
C C15 8 0.0666 0.1677 0.2576 1.0
C C16 8 0.0779 0.0063 0.4075 1.0
C C17 8 0.1297 0.0309 0.3113 1.0
C C18 8 0.1479 0.7126 0.9482 1.0
C C19 8 0.1488 0.6373 0.4850 1.0
C C20 8 0.1518 0.7274 0.4950 1.0
C C21 8 0.1529 0.5775 0.5276 1.0
C C22 8 0.1531 0.5780 0.9038 1.0
C C23 8 0.1551 0.6096 0.5804 1.0
C C24 8 0.1560 0.6989 0.5923 1.0
C C25 8 0.1562 0.7421 0.0491 1.0
C C26 8 0.2108 0.5527 0.8078 1.0
C C27 8 0.2230 0.6060 0.8531 1.0
N N28 8 0.1152 0.0809 0.2627 1.0
N N29 8 0.1535 0.5461 0.6257 1.0
N N30 8 0.1571 0.6290 0.9525 1.0
O O31 8 0.0379 0.2157 0.2969 1.0
O O32 8 0.1144 0.0310 0.1155 1.0
O O33 8 0.1914 0.5726 0.6719 1.0
]
|
[0.291,0.3,0.177,0.207,0.576,0.58,0.313,0.288,0.394,0.539,0.321,0.489,0.388,0.548,0.313,0.547,0.292,0.263,0.991,0.583,1.0,0.816,0.723,0.569,0.48,0.456,0.391,0.373,0.261,0.22,0.206,0.199,0.196,0.187,0.182,0.153,0.15,0.149,0.144,0.131]
|
COD
|
2016940
|
F2O3TeTi
|
data_[Ti8Te8O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3917]
_cell_length_b [16.3690]
_cell_length_c [6.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiTeO3F2]
_chemical_formula_sum '[Ti8 Te8 O24 F16]'
_cell_volume [785.0865]
_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
[
Ti Ti0 8 0.1123 0.1306 0.7526 1.0
Te Te1 8 0.1396 0.6356 0.7715 1.0
O O2 8 0.0519 0.1398 0.0401 1.0
O O3 8 0.1719 0.1321 0.4639 1.0
O O4 4 0.1477 0.7500 0.7243 1.0
O O5 8 0.1374 0.6355 0.3215 0.5
F F6 8 0.1374 0.6355 0.3215 0.5
F F7 8 0.1105 0.0200 0.7690 1.0
F F8 4 0.1149 0.2500 0.7442 1.0
]
|
[0.12,0.241,0.871,0.667,0.683,0.64,0.882,0.562,0.605,0.434,0.788,0.917,0.364,0.532,0.701,0.718,0.776,0.356,0.86,0.745,1.0,0.621,0.441,0.391,0.334,0.332,0.328,0.328,0.31,0.295,0.254,0.176,0.172,0.169,0.156,0.155,0.154,0.153,0.133,0.118]
|
COD
|
2201980
|
C4H12CdCl2N2
|
data_[Cd4H48C16N8Cl8]
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 [P2_1/c]
_cell_length_a [9.4550]
_cell_length_b [6.7310]
_cell_length_c [13.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH12C4(NCl)2]
_chemical_formula_sum '[Cd4 H48 C16 N8 Cl8]'
_cell_volume [846.3741]
_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
[
Cd Cd0 4 0.0671 0.5760 0.8745 1.0
H H1 4 0.1070 0.5309 0.4202 1.0
H H2 4 0.1264 0.6346 0.5164 1.0
H H3 4 0.2435 0.7071 0.6843 1.0
H H4 4 0.2669 0.0232 0.1925 1.0
H H5 4 0.2964 0.5892 0.3040 1.0
H H6 4 0.3316 0.0131 0.9708 1.0
H H7 4 0.3475 0.7092 0.5063 1.0
H H8 4 0.3595 0.1621 0.3505 1.0
H H9 4 0.3984 0.6202 0.7001 1.0
H H10 4 0.4012 0.0213 0.4426 1.0
H H11 4 0.4442 0.6642 0.3558 1.0
H H12 4 0.4888 0.0162 0.3505 1.0
C C13 4 0.3009 0.6219 0.4548 1.0
C C14 4 0.3029 0.6039 0.7161 1.0
C C15 4 0.3420 0.6795 0.3544 1.0
C C16 4 0.3956 0.0331 0.3708 1.0
N N17 4 0.1490 0.6361 0.4531 1.0
N N18 4 0.3027 0.6154 0.8247 1.0
Cl Cl19 4 0.0464 0.2316 0.7980 1.0
Cl Cl20 4 0.1711 0.0968 0.5544 1.0
]
|
[0.472,0.626,0.397,0.367,0.429,0.696,0.146,0.358,0.298,0.65,0.199,0.639,0.661,0.521,0.504,0.333,0.443,0.692,0.559,0.274,1.0,0.712,0.504,0.487,0.41,0.408,0.393,0.341,0.336,0.33,0.302,0.299,0.288,0.285,0.276,0.263,0.256,0.256,0.256,0.246]
|
COD
|
2244022
|
C48H56Co4N8O16S4
|
data_[Co8H112C96S8N16O32]
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
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-42_1c]
_cell_length_a [15.6121]
_cell_length_b [15.6121]
_cell_length_c [11.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [CoH14C12S(NO2)2]
_chemical_formula_sum '[Co8 H112 C96 S8 N16 O32]'
_cell_volume [2884.8546]
_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
[
Co Co0 8 0.0095 0.8536 0.9139 1.0
H H1 8 0.0176 0.5903 0.5404 1.0
H H2 8 0.0261 0.3330 0.6036 1.0
H H3 8 0.0346 0.3137 0.0528 1.0
H H4 8 0.0417 0.3023 0.3767 1.0
H H5 8 0.0536 0.4273 0.6309 1.0
H H6 8 0.0537 0.8883 0.6671 1.0
H H7 8 0.0843 0.8284 0.4264 1.0
H H8 8 0.0909 0.1221 0.5127 1.0
H H9 8 0.1152 0.6960 0.8611 1.0
H H10 8 0.1235 0.2292 0.7671 1.0
H H11 8 0.1341 0.6932 0.2181 1.0
H H12 8 0.1485 0.2970 0.2424 1.0
H H13 8 0.1612 0.1837 0.5611 1.0
H H14 8 0.2006 0.7015 0.5450 1.0
C C15 8 0.0350 0.3890 0.5724 1.0
C C16 8 0.0691 0.3217 0.9896 1.0
C C17 8 0.0817 0.8362 0.6768 1.0
C C18 8 0.0916 0.3340 0.3863 1.0
C C19 8 0.1024 0.3844 0.4819 1.0
C C20 8 0.1183 0.7234 0.7914 1.0
C C21 8 0.1210 0.2719 0.8218 1.0
C C22 8 0.1262 0.8022 0.5853 1.0
C C23 8 0.1293 0.8488 0.4745 1.0
C C24 8 0.1549 0.3310 0.3064 1.0
C C25 8 0.1649 0.6857 0.7062 1.0
C C26 8 0.1689 0.7259 0.6032 1.0
S S27 8 0.0252 0.8600 0.1448 1.0
N N28 8 0.0711 0.2598 0.9121 1.0
N N29 8 0.0771 0.7983 0.7775 1.0
O O30 8 0.0086 0.1915 0.2353 1.0
O O31 8 0.0440 0.0989 0.0745 1.0
O O32 8 0.0721 0.0817 0.8091 1.0
O O33 8 0.0730 0.8077 0.0604 1.0
]
|
[0.424,0.364,0.364,0.253,0.261,0.407,0.775,0.261,0.407,0.383,0.317,0.164,0.164,0.499,0.209,0.499,0.253,0.557,0.557,0.554,1.0,0.721,0.712,0.661,0.606,0.605,0.6,0.598,0.565,0.477,0.454,0.454,0.43,0.416,0.412,0.403,0.397,0.393,0.389,0.374]
|
COD
|
2233834
|
C27H26Br2N2O
|
data_[H104C108Br8N8O4]
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
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 [10.0500]
_cell_length_b [11.6220]
_cell_length_c [21.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C27Br2N2O]
_chemical_formula_sum '[H104 C108 Br8 N8 O4]'
_cell_volume [2431.3074]
_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 0.0008 0.1616 0.9831 1.0
H H1 4 0.0165 0.5536 0.8364 1.0
H H2 4 0.0306 0.1615 0.1368 1.0
H H3 4 0.0653 0.5883 0.7333 1.0
H H4 4 0.0757 0.6624 0.6275 1.0
H H5 4 0.0897 0.5380 0.6009 1.0
H H6 4 0.1009 0.2089 0.8194 1.0
H H7 4 0.1051 0.5326 0.0978 1.0
H H8 4 0.1059 0.0643 0.9771 1.0
H H9 4 0.1344 0.5419 0.9724 1.0
H H10 4 0.1576 0.7432 0.9529 1.0
H H11 4 0.1798 0.6314 0.3092 1.0
H H12 4 0.1901 0.1957 0.6382 1.0
H H13 4 0.2085 0.1157 0.8104 1.0
H H14 4 0.2707 0.0050 0.2810 1.0
H H15 4 0.2823 0.6011 0.4349 1.0
H H16 4 0.3026 0.2449 0.8953 1.0
H H17 4 0.3027 0.1185 0.9217 1.0
H H18 4 0.3092 0.7154 0.2452 1.0
H H19 4 0.3247 0.1087 0.4448 1.0
H H20 4 0.3815 0.0766 0.0554 1.0
H H21 4 0.4065 0.1976 0.5819 1.0
H H22 4 0.4240 0.1510 0.2907 1.0
H H23 4 0.4449 0.0848 0.1290 1.0
H H24 4 0.4668 0.5376 0.9343 1.0
H H25 4 0.4845 0.5096 0.4160 1.0
C C26 4 0.0218 0.5187 0.7125 1.0
C C27 4 0.0250 0.5964 0.6075 1.0
C C28 4 0.0476 0.5019 0.1803 1.0
C C29 4 0.0594 0.1313 0.9560 1.0
C C30 4 0.0647 0.5317 0.2443 1.0
C C31 4 0.1108 0.1585 0.1676 1.0
C C32 4 0.1220 0.5515 0.1412 1.0
C C33 4 0.1307 0.0670 0.2094 1.0
C C34 4 0.1507 0.1731 0.4724 1.0
C C35 4 0.1526 0.1435 0.8395 1.0
C C36 4 0.1647 0.6108 0.2661 1.0
C C37 4 0.2044 0.2464 0.1691 1.0
C C38 4 0.2158 0.5239 0.9604 1.0
C C39 4 0.2210 0.6285 0.1649 1.0
C C40 4 0.2433 0.6612 0.2286 1.0
C C41 4 0.2448 0.0862 0.4569 1.0
C C42 4 0.2449 0.1819 0.9032 1.0
C C43 4 0.2454 0.7326 0.9462 1.0
C C44 4 0.2514 0.0676 0.2534 1.0
C C45 4 0.2995 0.6208 0.9470 1.0
C C46 4 0.3201 0.2465 0.2176 1.0
C C47 4 0.3214 0.6737 0.4355 1.0
C C48 4 0.3449 0.1542 0.2592 1.0
C C49 4 0.4292 0.6105 0.9354 1.0
C C50 4 0.4521 0.6817 0.4257 1.0
C C51 4 0.4649 0.0788 0.0868 1.0
C C52 4 0.4941 0.2074 0.5748 1.0
Br Br53 4 0.3281 0.6958 0.1103 1.0
Br Br54 4 0.4404 0.1267 0.7295 1.0
N N55 4 0.0588 0.0520 0.8505 1.0
N N56 4 0.1598 0.2188 0.9479 1.0
O O57 4 0.0717 0.1521 0.5069 1.0
]
|
[0.322,0.255,0.253,0.285,0.195,0.327,0.275,0.232,0.295,0.298,0.293,0.282,0.213,0.261,0.457,0.203,0.518,0.346,0.3,0.507,1.0,0.536,0.464,0.351,0.32,0.308,0.306,0.293,0.277,0.277,0.263,0.255,0.228,0.225,0.224,0.201,0.196,0.194,0.193,0.193]
|
COD
|
2231351
|
C18H17NO
|
data_[H68C72N4O4]
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 [Pca2_1]
_cell_length_a [30.0240]
_cell_length_b [5.9898]
_cell_length_c [7.6862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H17C18NO]
_chemical_formula_sum '[H68 C72 N4 O4]'
_cell_volume [1382.2690]
_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 0.0100 0.6005 0.5329 1.0
H H1 4 0.0127 0.0657 0.7449 1.0
H H2 4 0.0572 0.0843 0.2595 1.0
H H3 4 0.0601 0.5464 0.0207 1.0
H H4 4 0.0777 0.2155 0.7792 1.0
H H5 4 0.0843 0.6095 0.4671 1.0
H H6 4 0.0920 0.0462 0.6340 1.0
H H7 4 0.1243 0.7305 0.0326 1.0
H H8 4 0.1245 0.6351 0.8426 1.0
H H9 4 0.1269 0.1979 0.1427 1.0
H H10 4 0.1274 0.1382 0.7654 1.0
H H11 4 0.1336 0.0736 0.3221 1.0
H H12 4 0.1526 0.8481 0.8876 1.0
H H13 4 0.1902 0.3971 0.7518 1.0
H H14 4 0.2119 0.0594 0.6343 1.0
H H15 4 0.2137 0.9565 0.1298 1.0
H H16 4 0.2427 0.6401 0.8643 1.0
C C17 4 0.0056 0.4669 0.4738 1.0
C C18 4 0.0085 0.9305 0.8021 1.0
C C19 4 0.0337 0.1601 0.3111 1.0
C C20 4 0.0368 0.6211 0.9663 1.0
C C21 4 0.0420 0.3632 0.3959 1.0
C C22 4 0.0453 0.8216 0.8779 1.0
C C23 4 0.0851 0.4734 0.4089 1.0
C C24 4 0.0970 0.0926 0.7520 1.0
C C25 4 0.1254 0.7689 0.9114 1.0
C C26 4 0.1255 0.4142 0.3522 1.0
C C27 4 0.1407 0.2075 0.2567 1.0
C C28 4 0.1649 0.5593 0.3853 1.0
C C29 4 0.1907 0.2391 0.2417 1.0
C C30 4 0.2039 0.4420 0.3119 1.0
C C31 4 0.2202 0.3589 0.7499 1.0
C C32 4 0.2222 0.0936 0.1759 1.0
C C33 4 0.2333 0.1555 0.6796 1.0
C C34 4 0.2487 0.5039 0.3169 1.0
N N35 4 0.0877 0.9089 0.8681 1.0
O O36 4 0.1648 0.7381 0.4621 1.0
]
|
[0.065,0.219,0.338,0.144,0.211,0.362,0.358,0.689,0.381,0.389,0.37,0.522,0.209,0.523,0.59,0.333,0.692,0.745,0.128,0.231,1.0,0.312,0.3,0.272,0.252,0.24,0.198,0.182,0.078,0.075,0.067,0.065,0.063,0.062,0.06,0.059,0.058,0.053,0.045,0.042]
|
COD
|
1546554
|
C11H10N2O2
|
data_[H20C22N4O4]
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 [3.7716]
_cell_length_b [10.3959]
_cell_length_c [12.3280]
_cell_angle_alpha [78.0170]
_cell_angle_beta [83.4310]
_cell_angle_gamma [81.2660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C11(NO)2]
_chemical_formula_sum '[H20 C22 N4 O4]'
_cell_volume [465.6347]
_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 0.0390 0.5650 0.0762 1.0
H H1 2 0.0600 0.9109 0.5944 1.0
H H2 2 0.0640 0.2165 0.6808 1.0
H H3 2 0.0670 0.9853 0.8906 1.0
H H4 2 0.0880 0.8263 0.9286 1.0
H H5 2 0.1010 0.8065 0.5156 1.0
H H6 2 0.1610 0.2370 0.8647 1.0
H H7 2 0.2520 0.5959 0.4387 1.0
H H8 2 0.4080 0.8939 0.5069 1.0
H H9 2 0.4140 0.8972 0.9429 1.0
C C10 2 0.0194 0.7033 0.2938 1.0
C C11 2 0.0399 0.3075 0.8152 1.0
C C12 2 0.0787 0.5783 0.1480 1.0
C C13 2 0.1954 0.5986 0.3612 1.0
C C14 2 0.2269 0.8985 0.8965 1.0
C C15 2 0.2329 0.8475 0.5587 1.0
C C16 2 0.3175 0.4776 0.3240 1.0
C C17 2 0.3588 0.3494 0.1742 1.0
C C18 2 0.3912 0.8908 0.7803 1.0
C C19 2 0.4173 0.7401 0.6424 1.0
C C20 2 0.4815 0.7583 0.7476 1.0
N N21 2 0.2518 0.4707 0.2172 1.0
N N22 2 0.4884 0.3759 0.3918 1.0
O O23 2 0.2926 0.3497 0.0789 1.0
O O24 2 0.4443 0.9916 0.7133 1.0
]
|
[0.296,0.271,0.336,0.164,0.398,0.609,0.919,0.408,0.849,0.514,0.647,0.353,0.357,0.936,0.806,0.512,0.993,0.59,0.479,0.556,1.0,0.37,0.231,0.205,0.166,0.16,0.114,0.114,0.112,0.111,0.109,0.108,0.106,0.099,0.097,0.092,0.088,0.082,0.08,0.08]
|
COD
|
2223284
|
C14H15FO4S
|
data_[H60C56S4O16F4]
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 [11.6332]
_cell_length_b [14.9522]
_cell_length_c [8.2333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14SO4F]
_chemical_formula_sum '[H60 C56 S4 O16 F4]'
_cell_volume [1399.3651]
_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 0.0094 0.6618 0.1718 1.0
H H1 4 0.0191 0.5572 0.1699 1.0
H H2 4 0.0302 0.1206 0.8773 1.0
H H3 4 0.0555 0.6121 0.9218 1.0
H H4 4 0.1226 0.6143 0.2721 1.0
H H5 4 0.1258 0.0468 0.9356 1.0
H H6 4 0.1344 0.7467 0.5147 1.0
H H7 4 0.1529 0.1275 0.8282 1.0
H H8 4 0.2183 0.7028 0.9199 1.0
H H9 4 0.2482 0.7064 0.1146 1.0
H H10 4 0.2725 0.1169 0.4689 1.0
H H11 4 0.3120 0.6050 0.5889 1.0
H H12 4 0.3278 0.5536 0.3256 1.0
H H13 4 0.3516 0.1922 0.8155 1.0
H H14 4 0.3743 0.0476 0.5239 1.0
C C15 4 0.0620 0.6122 0.1728 1.0
C C16 4 0.1130 0.1094 0.9135 1.0
C C17 4 0.1168 0.6175 0.0234 1.0
C C18 4 0.1857 0.7028 0.0176 1.0
C C19 4 0.2231 0.5105 0.8949 1.0
C C20 4 0.3108 0.0652 0.4330 1.0
C C21 4 0.3141 0.1310 0.1411 1.0
C C22 4 0.3611 0.0907 0.2872 1.0
C C23 4 0.3820 0.6115 0.5527 1.0
C C24 4 0.3906 0.5812 0.3968 1.0
C C25 4 0.4053 0.1345 0.0455 1.0
C C26 4 0.4142 0.1649 0.8875 1.0
C C27 4 0.4783 0.6517 0.6542 1.0
C C28 4 0.4975 0.5940 0.3530 1.0
S S29 4 0.1689 0.1718 0.0990 1.0
O O30 4 0.1718 0.2324 0.5486 1.0
O O31 4 0.1789 0.5381 0.7583 1.0
O O32 4 0.1983 0.5413 0.0362 1.0
O O33 4 0.4761 0.0667 0.2955 1.0
F F34 4 0.4662 0.6788 0.8080 1.0
]
|
[0.371,0.402,0.279,0.479,0.349,0.277,0.177,0.573,0.269,0.18,0.494,0.474,0.652,0.779,0.776,0.231,0.519,0.418,0.338,0.242,1.0,0.97,0.922,0.652,0.605,0.556,0.517,0.471,0.426,0.392,0.389,0.341,0.339,0.323,0.32,0.314,0.296,0.276,0.273,0.251]
|
COD
|
2237816
|
C36H57NO6
|
data_[H228C144N4O24]
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 [8.5444]
_cell_length_b [10.9406]
_cell_length_c [37.8017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H57C36NO6]
_chemical_formula_sum '[H228 C144 N4 O24]'
_cell_volume [3533.7355]
_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 -0.0000 0.3541 0.2733 1.0
H H1 4 0.0022 0.8928 0.5204 1.0
H H2 4 0.0025 0.2885 0.7294 0.682
H H3 4 0.0072 0.4868 0.0119 1.0
H H4 4 0.0165 0.2011 0.3198 1.0
H H5 4 0.0182 0.1026 0.0808 1.0
H H6 4 0.0194 0.5049 0.5177 1.0
H H7 4 0.0216 0.2079 0.2003 1.0
H H8 4 0.0265 0.9004 0.7654 0.318
H H9 4 0.0316 0.4941 0.1117 1.0
H H10 4 0.0384 0.2154 0.5728 1.0
H H11 4 0.0390 0.3522 0.1218 1.0
H H12 4 0.0462 0.7643 0.6659 1.0
H H13 4 0.0501 0.8451 0.1139 1.0
H H14 4 0.0607 0.8958 0.4117 1.0
H H15 4 0.0612 0.8522 0.4820 1.0
H H16 4 0.0701 0.5308 0.2134 1.0
H H17 4 0.0716 0.1182 0.2498 0.318
H H18 4 0.0751 0.6445 0.5191 1.0
H H19 4 0.0771 0.8255 0.7338 0.682
H H20 4 0.0828 0.6256 0.6199 1.0
H H21 4 0.0849 0.9574 0.1820 1.0
H H22 4 0.0854 0.3712 0.9103 1.0
H H23 4 0.0875 0.9691 0.9215 1.0
H H24 4 0.1022 0.8777 0.7273 0.318
H H25 4 0.1031 0.1138 0.2541 0.682
H H26 4 0.1070 0.9070 0.7683 0.682
H H27 4 0.1186 0.7664 0.2472 1.0
H H28 4 0.1242 0.7192 0.9887 1.0
H H29 4 0.1247 0.6472 0.8810 1.0
H H30 4 0.1274 0.3247 0.2092 1.0
H H31 4 0.1298 0.5225 0.3202 1.0
H H32 4 0.1498 0.9970 0.6671 1.0
H H33 4 0.1563 0.3653 0.4182 1.0
H H34 4 0.1621 0.2413 0.7952 1.0
H H35 4 0.1627 0.4271 0.6027 1.0
H H36 4 0.1635 0.8641 0.8975 1.0
H H37 4 0.1673 0.9225 0.3020 1.0
H H38 4 0.1673 0.9850 0.7520 0.318
H H39 4 0.1714 0.4614 0.0702 1.0
H H40 4 0.1787 0.0484 0.6280 1.0
H H41 4 0.1801 0.5471 0.1795 1.0
H H42 4 0.1803 0.5446 0.4994 1.0
H H43 4 0.1819 0.2066 0.0075 1.0
H H44 4 0.1856 0.0581 0.5562 1.0
H H45 4 0.1918 0.7316 0.7701 0.318
H H46 4 0.1940 0.2996 0.4800 1.0
H H47 4 0.1962 0.2788 0.9315 1.0
H H48 4 0.2013 0.5165 0.8346 1.0
H H49 4 0.2036 0.0622 0.3478 1.0
H H50 4 0.2052 0.2272 0.0657 1.0
H H51 4 0.2082 0.1956 0.2012 1.0
H H52 4 0.2113 0.1947 0.6923 1.0
H H53 4 0.2155 0.6603 0.7607 0.682
H H54 4 0.2162 0.6047 0.3493 1.0
H H55 4 0.2223 0.8272 0.9707 1.0
H H56 4 0.2302 0.0063 0.9851 1.0
H H57 4 0.2319 0.0720 0.1410 1.0
H H58 4 0.2352 0.4805 0.9517 1.0
H H59 4 0.2353 0.1595 0.2927 0.318
H H60 4 0.2399 0.5907 0.2176 1.0
H H61 4 0.2409 0.3194 0.8921 1.0
H H62 4 0.2476 0.7436 0.7947 0.682
C C63 4 0.0026 0.1152 0.8643 1.0
C C64 4 0.0131 0.0952 0.0292 1.0
C C65 4 0.0193 0.8972 0.1328 1.0
C C66 4 0.0243 0.1979 0.8369 1.0
C C67 4 0.0280 0.7675 0.2309 1.0
C C68 4 0.0341 0.4107 0.1022 1.0
C C69 4 0.0488 0.5839 0.4385 1.0
C C70 4 0.0538 0.9205 0.4987 1.0
C C71 4 0.0729 0.5701 0.5047 1.0
C C72 4 0.0781 0.7101 0.1956 1.0
C C73 4 0.0793 0.3631 0.6040 1.0
C C74 4 0.0796 0.9264 0.8985 1.0
C C75 4 0.0910 0.8236 0.7595 0.682
C C76 4 0.0996 0.2927 0.6385 1.0
C C77 4 0.1035 0.0179 0.8689 1.0
C C78 4 0.1103 0.2044 0.2509 1.0
C C79 4 0.1175 0.2359 0.2120 1.0
C C80 4 0.1219 0.4472 0.3701 1.0
C C81 4 0.1239 0.9020 0.7517 0.318
C C82 4 0.1368 0.9127 0.1621 1.0
C C83 4 0.1469 0.1842 0.8139 1.0
C C84 4 0.1484 0.5832 0.2021 1.0
C C85 4 0.1814 0.1353 0.0241 1.0
C C86 4 0.1940 0.3463 0.9144 1.0
C C87 4 0.1972 0.7903 0.1764 1.0
C C88 4 0.1984 0.5210 0.3410 1.0
C C89 4 0.2092 0.4324 0.4048 1.0
C C90 4 0.2095 0.0751 0.5321 1.0
C C91 4 0.2128 0.5450 0.4292 1.0
C C92 4 0.2185 0.9668 0.5075 1.0
C C93 4 0.2215 0.2885 0.5515 1.0
C C94 4 0.2262 0.0046 0.8452 1.0
C C95 4 0.2266 0.7595 0.9876 1.0
C C96 4 0.2276 0.0080 0.6483 1.0
C C97 4 0.2315 0.1918 0.5237 1.0
C C98 4 0.2340 0.7452 0.7687 0.682
C C99 4 0.2430 0.8125 0.7683 0.318
C C100 4 0.2478 0.0876 0.8179 1.0
N N101 4 0.1034 0.2772 0.5751 1.0
O O102 4 0.0054 0.7499 0.8441 1.0
O O103 4 0.1309 0.6047 0.8995 1.0
O O104 4 0.1574 0.3974 0.0820 1.0
O O105 4 0.1857 0.6254 0.0519 1.0
O O106 4 0.2428 0.8285 0.5559 1.0
O O107 4 0.2484 0.7186 0.1456 1.0
]
|
[0.222,0.214,0.214,0.44,0.234,0.179,0.234,0.194,0.231,0.179,0.272,0.22,0.22,0.239,0.187,0.244,0.313,0.397,0.313,0.313,1.0,0.657,0.64,0.554,0.515,0.511,0.51,0.504,0.5,0.498,0.473,0.451,0.449,0.434,0.425,0.398,0.381,0.378,0.362,0.358]
|
COD
|
2229492
|
C26H24CuN2O7
|
data_[Cu4H96C104N8O28]
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 [C2/c]
_cell_length_a [19.8880]
_cell_length_b [10.8870]
_cell_length_c [11.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH24C26N2O7]
_chemical_formula_sum '[Cu4 H96 C104 N8 O28]'
_cell_volume [2443.5346]
_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 0.4722 0.2500 1.0
H H1 8 0.0138 0.2109 0.7025 1.0
H H2 8 0.0282 0.0381 0.1785 1.0
H H3 8 0.0705 0.4198 0.0451 1.0
H H4 8 0.0838 0.0566 0.0243 1.0
H H5 8 0.0898 0.2643 0.5410 1.0
H H6 8 0.1055 0.2493 0.9589 1.0
H H7 8 0.1674 0.0022 0.8223 1.0
H H8 8 0.1979 0.3298 0.2170 1.0
H H9 8 0.2028 0.0410 0.9524 1.0
H H10 8 0.2312 0.4210 0.4003 1.0
H H11 8 0.2317 0.3089 0.8477 1.0
H H12 8 0.2340 0.0664 0.3915 1.0
C C13 8 0.0181 0.2206 0.2010 1.0
C C14 8 0.0373 0.1151 0.1510 1.0
C C15 8 0.0623 0.3422 0.0724 1.0
C C16 8 0.0703 0.1263 0.0593 1.0
C C17 8 0.0830 0.2406 0.0202 1.0
C C18 8 0.1058 0.3907 0.7410 1.0
C C19 8 0.1327 0.2456 0.5901 1.0
C C20 8 0.1529 0.3013 0.7005 1.0
C C21 8 0.1757 0.1625 0.5521 1.0
C C22 8 0.1920 0.0270 0.3986 1.0
C C23 8 0.2172 0.2726 0.7735 1.0
C C24 8 0.2395 0.1344 0.6246 1.0
C C25 8 0.2408 0.3105 0.2658 1.0
N N26 8 0.0303 0.3328 0.1621 1.0
O O27 8 0.0456 0.4039 0.6729 1.0
O O28 8 0.1249 0.4471 0.8358 1.0
O O29 8 0.1500 0.1126 0.4424 1.0
O O30 4 0.0000 0.1586 0.7500 1.0
]
|
[0.478,0.288,0.951,0.378,0.401,0.698,0.376,0.607,0.288,0.174,0.213,0.274,0.616,0.545,0.376,0.892,0.646,0.58,0.756,0.505,1.0,0.5,0.466,0.458,0.445,0.425,0.421,0.312,0.304,0.283,0.259,0.255,0.237,0.202,0.177,0.171,0.168,0.132,0.124,0.124]
|
COD
|
2221243
|
C22H28N2O4
|
data_[H28C22N2O4]
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 [6.8647]
_cell_length_b [6.9052]
_cell_length_c [10.8083]
_cell_angle_alpha [92.7790]
_cell_angle_beta [99.9080]
_cell_angle_gamma [101.2390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C11NO2]
_chemical_formula_sum '[H28 C22 N2 O4]'
_cell_volume [493.2296]
_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 0.0561 0.2041 0.0735 1.0
H H1 2 0.0741 0.1372 0.6854 1.0
H H2 2 0.1064 0.5488 0.1276 1.0
H H3 2 0.1398 0.1690 0.3921 1.0
H H4 2 0.1478 0.2459 0.9483 1.0
H H5 2 0.2076 0.5946 0.0065 1.0
H H6 2 0.2713 0.4857 0.5032 1.0
H H7 2 0.2866 0.8291 0.4964 1.0
H H8 2 0.3346 0.0238 0.1046 1.0
H H9 2 0.3370 0.4755 0.3676 1.0
H H10 2 0.3448 0.8205 0.3593 1.0
H H11 2 0.3942 0.1462 0.8036 1.0
H H12 2 0.4208 0.5098 0.8130 1.0
H H13 2 0.4997 0.2177 0.5205 1.0
C C14 2 0.0092 0.1657 0.3444 1.0
C C15 2 0.0536 0.6582 0.6788 1.0
C C16 2 0.1039 0.5011 0.0393 1.0
C C17 2 0.1182 0.0173 0.7019 1.0
C C18 2 0.1552 0.2967 0.0366 1.0
C C19 2 0.2480 0.6630 0.7488 1.0
C C20 2 0.2644 0.5448 0.4214 1.0
C C21 2 0.3084 0.0224 0.7715 1.0
C C22 2 0.3571 0.7633 0.4408 1.0
C C23 2 0.3755 0.8459 0.7952 1.0
C C24 2 0.4217 0.1483 0.1332 1.0
N N25 2 0.3593 0.3073 0.1085 1.0
O O26 2 0.0573 0.5279 0.3607 1.0
O O27 2 0.3050 0.4887 0.7679 1.0
]
|
[0.292,0.601,0.232,0.252,0.473,0.246,0.269,0.955,0.438,0.166,0.16,0.451,0.454,0.771,0.524,0.88,0.931,0.459,0.794,0.179,1.0,0.253,0.098,0.091,0.09,0.09,0.084,0.08,0.078,0.075,0.074,0.069,0.068,0.068,0.067,0.065,0.065,0.064,0.063,0.06]
|
COD
|
1556638
|
C9H11MnN5S3
|
data_[Mn4H44C36S12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9355]
_cell_length_b [17.0250]
_cell_length_c [9.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH11C9S3N5]
_chemical_formula_sum '[Mn4 H44 C36 S12 N20]'
_cell_volume [1484.6572]
_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
[
Mn Mn0 4 0.4612 0.1644 0.0614 1.0
H H1 4 0.0310 0.7221 0.3470 1.0
H H2 4 0.0350 0.1570 0.9760 1.0
H H3 4 0.1010 0.6020 0.5590 1.0
H H4 4 0.1080 0.5150 0.3150 1.0
H H5 4 0.1130 0.5420 0.9110 1.0
H H6 4 0.1350 0.6890 0.6050 1.0
H H7 4 0.1700 0.6698 0.3900 1.0
H H8 4 0.2090 0.1732 0.3620 1.0
H H9 4 0.3510 0.0510 0.6440 1.0
H H10 4 0.3920 0.0040 0.5390 1.0
H H11 4 0.4190 0.0860 0.5520 1.0
C C12 4 0.0165 0.5382 0.2487 1.0
C C13 4 0.0690 0.6529 0.5318 1.0
C C14 4 0.0702 0.6707 0.3813 1.0
C C15 4 0.1005 0.0059 0.3692 1.0
C C16 4 0.1592 0.1270 0.3450 1.0
C C17 4 0.2818 0.2189 0.6940 1.0
C C18 4 0.3582 0.0516 0.5528 1.0
C C19 4 0.3830 0.5303 0.5652 1.0
C C20 4 0.3865 0.7023 0.0658 1.0
S S21 4 0.2148 0.1597 0.7818 1.0
S S22 4 0.3093 0.6542 0.1592 1.0
S S23 4 0.3211 0.0439 0.1284 1.0
N N24 4 0.0219 0.1144 0.2376 1.0
N N25 4 0.2096 0.0621 0.4264 1.0
N N26 4 0.3295 0.2384 0.1338 1.0
N N27 4 0.4243 0.5830 0.5184 1.0
N N28 4 0.4413 0.7363 0.0010 1.0
]
|
[0.253,0.161,0.522,0.927,0.531,0.58,0.63,0.407,0.588,0.494,0.243,0.693,0.315,0.62,0.339,0.415,0.403,0.263,0.359,0.718,1.0,0.678,0.602,0.403,0.385,0.328,0.319,0.275,0.269,0.26,0.236,0.222,0.21,0.203,0.198,0.196,0.194,0.194,0.189,0.183]
|
COD
|
2017375
|
C18H20F2N4O2S
|
data_[H40C36S2N8O4F4]
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 [6.6019]
_cell_length_b [11.1195]
_cell_length_c [13.9076]
_cell_angle_alpha [106.6930]
_cell_angle_beta [102.3620]
_cell_angle_gamma [103.7150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C18SN4(OF)2]
_chemical_formula_sum '[H40 C36 S2 N8 O4 F4]'
_cell_volume [905.3079]
_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 0.0010 0.1573 0.7088 1.0
H H1 2 0.0047 0.4544 0.3846 1.0
H H2 2 0.0092 0.1569 0.1365 1.0
H H3 2 0.0478 0.0253 0.2357 1.0
H H4 2 0.0526 0.4541 0.8405 1.0
H H5 2 0.0566 0.9726 0.3885 1.0
H H6 2 0.0647 0.1647 0.6078 1.0
H H7 2 0.1205 0.5664 0.7952 1.0
H H8 2 0.1342 0.8073 0.0158 1.0
H H9 2 0.2550 0.7087 0.0395 1.0
H H10 2 0.3116 0.7447 0.4627 1.0
H H11 2 0.3319 0.6823 0.2183 1.0
H H12 2 0.3847 0.0940 0.1346 1.0
H H13 2 0.4081 0.7018 0.6226 1.0
H H14 2 0.4399 0.8662 0.4400 1.0
H H15 2 0.4429 0.7467 0.9336 1.0
H H16 2 0.4516 0.8774 0.5562 1.0
H H17 2 0.4816 0.5355 0.1084 1.0
H H18 2 0.4883 0.5765 0.7236 1.0
H H19 2 0.4961 0.3672 0.7206 1.0
C C20 2 0.0081 0.5224 0.8198 1.0
C C21 2 0.0492 0.1131 0.6522 1.0
C C22 2 0.0860 0.9607 0.7842 1.0
C C23 2 0.1091 0.8813 0.8439 1.0
C C24 2 0.1229 0.4232 0.3821 1.0
C C25 2 0.1714 0.3471 0.4391 1.0
C C26 2 0.1813 0.7335 0.9836 1.0
C C27 2 0.1997 0.4075 0.0620 1.0
C C28 2 0.2519 0.4536 0.3201 1.0
C C29 2 0.2572 0.0193 0.7537 1.0
C C30 2 0.3054 0.8580 0.8748 1.0
C C31 2 0.3456 0.2986 0.4404 1.0
C C32 2 0.3618 0.6043 0.2274 1.0
C C33 2 0.4253 0.4052 0.3184 1.0
C C34 2 0.4427 0.8193 0.4882 1.0
C C35 2 0.4521 0.9960 0.7865 1.0
C C36 2 0.4728 0.3289 0.3788 1.0
C C37 2 0.4804 0.9185 0.8452 1.0
S S38 2 0.2324 0.3086 0.9513 1.0
N N39 2 0.0144 0.3805 0.0883 1.0
N N40 2 0.1966 0.5376 0.2644 1.0
N N41 2 0.3316 0.7745 0.9308 1.0
N N42 2 0.3653 0.5162 0.1269 1.0
O O43 2 0.2537 0.0984 0.6940 1.0
O O44 2 0.3728 0.2255 0.5033 1.0
F F45 2 0.0469 0.3201 0.5010 1.0
F F46 2 0.3762 0.9453 0.2419 1.0
]
|
[0.291,0.171,0.299,0.255,0.492,0.249,0.216,0.284,0.31,0.271,0.373,0.311,0.538,0.268,0.201,0.598,0.213,0.256,0.304,0.477,1.0,0.337,0.259,0.227,0.203,0.154,0.148,0.144,0.134,0.115,0.103,0.103,0.101,0.1,0.097,0.093,0.092,0.091,0.089,0.087]
|
COD
|
2215597
|
C11H14O3
|
data_[H56C44O12]
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/c]
_cell_length_a [5.2691]
_cell_length_b [16.1279]
_cell_length_c [11.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11O3]
_chemical_formula_sum '[H56 C44 O12]'
_cell_volume [1002.3083]
_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 0.0711 0.6866 0.1714 1.0
H H1 4 0.1450 0.0003 0.2619 1.0
H H2 4 0.2152 0.0187 0.0719 1.0
H H3 4 0.2185 0.1869 0.8072 1.0
H H4 4 0.2484 0.1433 0.1730 1.0
H H5 4 0.2599 0.5806 0.0834 1.0
H H6 4 0.2720 0.5816 0.7175 1.0
H H7 4 0.3198 0.0408 0.6906 1.0
H H8 4 0.3466 0.7280 0.9889 1.0
H H9 4 0.3738 0.6271 0.4752 1.0
H H10 4 0.4392 0.0995 0.3982 1.0
H H11 4 0.4536 0.2157 0.5991 1.0
H H12 4 0.4843 0.5440 0.9006 1.0
H H13 4 0.4860 0.0002 0.8929 1.0
C C14 4 0.1897 0.7476 0.3242 1.0
C C15 4 0.2014 0.6864 0.2354 1.0
C C16 4 0.2656 0.1670 0.9566 1.0
C C17 4 0.3024 0.5224 0.7370 1.0
C C18 4 0.3614 0.0247 0.1335 1.0
C C19 4 0.3883 0.6296 0.2400 1.0
C C20 4 0.4071 0.7484 0.4208 1.0
C C21 4 0.4120 0.1176 0.1566 1.0
C C22 4 0.4188 0.5769 0.1387 1.0
C C23 4 0.4741 0.0146 0.6674 1.0
C C24 4 0.4880 0.1606 0.0523 1.0
O O25 4 0.0175 0.7002 0.8193 1.0
O O26 4 0.0424 0.1618 0.9680 1.0
O O27 4 0.3457 0.1821 0.8581 1.0
]
|
[0.264,0.242,0.189,0.299,0.329,0.513,0.259,0.311,0.347,0.27,0.385,0.517,0.608,0.423,0.122,0.481,0.492,0.812,0.402,0.569,1.0,0.821,0.595,0.576,0.554,0.454,0.45,0.444,0.308,0.303,0.28,0.258,0.222,0.221,0.219,0.218,0.197,0.191,0.182,0.179]
|
COD
|
2010791
|
C18H18N9O12Sm
|
data_[Sm2H28C36N18O24]
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 [P-1]
_cell_length_a [9.5920]
_cell_length_b [11.9890]
_cell_length_c [12.5740]
_cell_angle_alpha [115.2190]
_cell_angle_beta [102.6800]
_cell_angle_gamma [94.7340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH14C18(N3O4)3]
_chemical_formula_sum '[Sm2 H28 C36 N18 O24]'
_cell_volume [1250.6150]
_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
[
Sm Sm0 2 0.2666 0.3420 0.2380 1.0
H H1 2 0.0033 0.4893 0.6717 1.0
H H2 2 0.1075 0.8719 0.6773 1.0
H H3 2 0.1304 0.1215 0.3989 1.0
H H4 2 0.2112 0.6317 0.0818 1.0
H H5 2 0.2116 0.1556 0.6002 1.0
H H6 2 0.2278 0.4485 0.7360 1.0
H H7 2 0.2578 0.8511 0.8951 1.0
H H8 2 0.2599 0.8310 0.5539 1.0
H H9 2 0.3367 0.5211 0.9419 1.0
H H10 2 0.3411 0.9306 0.1036 1.0
H H11 2 0.3991 0.7509 0.7721 1.0
H H12 2 0.4302 0.1011 0.8131 1.0
H H13 2 0.4310 0.2320 0.3840 1.0
H H14 2 0.4780 0.6520 0.5710 1.0
C C15 2 0.0191 0.1813 0.6381 1.0
C C16 2 0.0379 0.6277 0.9537 1.0
C C17 2 0.0433 0.3005 0.9605 1.0
C C18 2 0.0458 0.5192 0.7552 1.0
C C19 2 0.0674 0.1376 0.4480 1.0
C C20 2 0.0703 0.2107 0.7695 1.0
C C21 2 0.0729 0.8584 0.5968 1.0
C C22 2 0.1156 0.1578 0.5675 1.0
C C23 2 0.1640 0.8342 0.5223 1.0
C C24 2 0.1716 0.6037 0.9982 1.0
C C25 2 0.1812 0.4941 0.7933 1.0
C C26 2 0.2427 0.2169 0.9271 1.0
C C27 2 0.2455 0.5365 0.9148 1.0
C C28 2 0.3491 0.8419 0.9305 1.0
C C29 2 0.3860 0.1924 0.9748 1.0
C C30 2 0.3970 0.8881 0.0535 1.0
C C31 2 0.4347 0.7809 0.8563 1.0
C C32 2 0.4664 0.1304 0.8972 1.0
N N33 2 0.0124 0.7314 0.1578 1.0
N N34 2 0.0264 0.4157 0.1669 1.0
N N35 2 0.0877 0.0903 0.1548 1.0
N N36 2 0.1200 0.8151 0.4060 1.0
N N37 2 0.1686 0.2754 0.0079 1.0
N N38 2 0.1970 0.1838 0.8080 1.0
N N39 2 0.2169 0.4944 0.4779 1.0
N N40 2 0.4334 0.2362 0.0982 1.0
N N41 2 0.4680 0.5547 0.2546 1.0
O O42 2 0.0166 0.9878 0.1245 1.0
O O43 2 0.0301 0.1826 0.1646 1.0
O O44 2 0.1516 0.3822 0.4118 1.0
O O45 2 0.1984 0.5616 0.5752 1.0
O O46 2 0.2244 0.1123 0.1788 1.0
O O47 2 0.3043 0.5373 0.4331 1.0
O O48 2 0.3350 0.5199 0.1934 1.0
O O49 2 0.3719 0.8431 0.3342 1.0
O O50 2 0.4386 0.1045 0.4304 1.0
O O51 2 0.4424 0.2997 0.3794 1.0
O O52 2 0.4566 0.3549 0.7433 1.0
O O53 2 0.4836 0.5053 0.6911 1.0
]
|
[0.285,0.334,0.332,0.278,0.47,0.262,0.262,0.211,0.454,0.436,0.231,0.165,0.412,0.486,0.462,0.447,0.445,0.507,0.54,0.227,1.0,0.346,0.343,0.318,0.288,0.287,0.279,0.278,0.26,0.253,0.253,0.236,0.224,0.224,0.221,0.218,0.201,0.198,0.196,0.191]
|
COD
|
2211525
|
C17H11ClN2O2S
|
data_[H44C68S4N8Cl4O8]
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 [7.0890]
_cell_length_b [8.5220]
_cell_length_c [26.0420]
_cell_angle_alpha [97.7240]
_cell_angle_beta [91.6590]
_cell_angle_gamma [93.2570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C17SN2ClO2]
_chemical_formula_sum '[H44 C68 S4 N8 Cl4 O8]'
_cell_volume [1555.4041]
_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 0.0401 0.1394 0.2017 1.0
H H1 2 0.0457 0.2185 0.4834 1.0
H H2 2 0.0573 0.8572 0.5688 1.0
H H3 2 0.0580 0.5005 0.9161 1.0
H H4 2 0.0636 0.8245 0.0217 1.0
H H5 2 0.0831 0.7994 0.2942 1.0
H H6 2 0.1184 0.9903 0.3668 1.0
H H7 2 0.1536 0.5467 0.8357 1.0
H H8 2 0.2203 0.3970 0.4371 1.0
H H9 2 0.2284 0.0677 0.9824 1.0
H H10 2 0.2294 0.2807 0.5805 1.0
H H11 2 0.2578 0.5652 0.9871 1.0
H H12 2 0.2642 0.0442 0.8296 1.0
H H13 2 0.2665 0.2199 0.4211 1.0
H H14 2 0.2756 0.1031 0.5654 1.0
H H15 2 0.3754 0.5138 0.6345 1.0
H H16 2 0.3862 0.9959 0.9075 1.0
H H17 2 0.4156 0.7050 0.7068 1.0
H H18 2 0.4377 0.3304 0.0222 1.0
H H19 2 0.4470 0.6440 0.4300 1.0
H H20 2 0.4475 0.2807 0.5181 1.0
H H21 2 0.4684 0.3690 0.7996 1.0
C C22 2 0.0008 0.2407 0.4498 1.0
C C23 2 0.0030 0.1501 0.9484 1.0
C C24 2 0.0223 0.1378 0.8560 1.0
C C25 2 0.0465 0.8228 0.1955 1.0
C C26 2 0.0552 0.1095 0.2346 1.0
C C27 2 0.0588 0.9504 0.2409 1.0
C C28 2 0.0690 0.8226 0.0992 1.0
C C29 2 0.0747 0.2238 0.2786 1.0
C C30 2 0.0818 0.9063 0.2904 1.0
C C31 2 0.1002 0.1781 0.3272 1.0
C C32 2 0.1029 0.0198 0.3339 1.0
C C33 2 0.1113 0.4537 0.3487 1.0
C C34 2 0.1415 0.6419 0.5429 1.0
C C35 2 0.1689 0.2948 0.4200 1.0
C C36 2 0.1759 0.0842 0.9505 1.0
C C37 2 0.1787 0.5454 0.9125 1.0
C C38 2 0.1976 0.0703 0.8595 1.0
C C39 2 0.2360 0.5734 0.8643 1.0
C C40 2 0.2713 0.0428 0.9059 1.0
C C41 2 0.2977 0.5830 0.9546 1.0
C C42 2 0.3273 0.2061 0.5818 1.0
C C43 2 0.3640 0.8591 0.4565 1.0
C C44 2 0.3922 0.0515 0.6532 1.0
C C45 2 0.3940 0.4848 0.6674 1.0
C C46 2 0.3994 0.3264 0.6744 1.0
C C47 2 0.4166 0.6414 0.8579 1.0
C C48 2 0.4171 0.5982 0.7108 1.0
C C49 2 0.4298 0.2825 0.7237 1.0
C C50 2 0.4427 0.5560 0.7606 1.0
C C51 2 0.4500 0.3980 0.7667 1.0
C C52 2 0.4634 0.6822 0.8055 1.0
C C53 2 0.4691 0.3211 0.0981 1.0
C C54 2 0.4783 0.6478 0.9493 1.0
C C55 2 0.4938 0.2583 0.5516 1.0
S S56 2 0.0775 0.4282 0.2810 1.0
S S57 2 0.4343 0.0776 0.7208 1.0
N N58 2 0.1220 0.3085 0.3660 1.0
N N59 2 0.2528 0.5519 0.5366 1.0
N N60 2 0.2537 0.9502 0.4634 1.0
N N61 2 0.3785 0.1960 0.6359 1.0
Cl Cl62 2 0.2399 0.2376 0.1025 1.0
Cl Cl63 2 0.2885 0.7406 0.0999 1.0
O O64 2 0.0869 0.6893 0.1998 1.0
O O65 2 0.1242 0.5812 0.3767 1.0
O O66 2 0.3772 0.9225 0.6259 1.0
O O67 2 0.4892 0.1808 0.1991 1.0
]
|
[0.287,0.284,0.188,0.315,0.281,0.574,0.306,0.314,0.232,0.275,0.21,0.379,0.453,0.582,0.191,0.491,0.541,0.196,0.28,0.448,1.0,0.704,0.497,0.425,0.413,0.336,0.289,0.273,0.264,0.247,0.244,0.232,0.229,0.223,0.218,0.211,0.208,0.192,0.174,0.172]
|
COD
|
2229209
|
C58H96N2O4
|
data_[H192C116N4O8.0]
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 [P1]
_cell_length_a [9.5892]
_cell_length_b [16.1622]
_cell_length_c [19.5255]
_cell_angle_alpha [65.8320]
_cell_angle_beta [89.5620]
_cell_angle_gamma [81.3640]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H48C29NO2]
_chemical_formula_sum '[H192 C116 N4 O8.0]'
_cell_volume [2724.7027]
_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 1 0.0008 0.5017 0.0345 1.0
H H1 1 0.0022 0.2386 0.3297 1.0
H H2 1 0.0121 0.4823 0.2559 1.0
H H3 1 0.0203 0.8684 0.7934 1.0
H H4 1 0.0254 0.3627 0.8191 1.0
H H5 1 0.0295 0.6233 0.0781 1.0
H H6 1 0.0341 0.6391 0.2961 0.06
H H7 1 0.0351 0.7363 0.2307 0.06
H H8 1 0.0360 0.2999 0.1330 1.0
H H9 1 0.0474 0.9642 0.9838 1.0
H H10 1 0.0530 0.3795 0.5014 1.0
H H11 1 0.0555 0.6110 0.8541 1.0
H H12 1 0.0590 0.6299 0.3525 0.94
H H13 1 0.0659 0.1157 0.9042 1.0
H H14 1 0.0672 0.0831 0.4475 1.0
H H15 1 0.0672 0.8309 0.9521 1.0
H H16 1 0.0758 0.7212 0.2835 0.94
H H17 1 0.0846 0.3891 0.3195 1.0
H H18 1 0.0942 0.0934 0.5869 1.0
H H19 1 0.0962 0.2774 0.8052 1.0
H H20 1 0.1004 0.9940 0.2151 1.0
H H21 1 0.1052 0.1039 0.3131 1.0
H H22 1 0.1182 0.3110 0.9780 1.0
H H23 1 0.1208 0.3884 0.6184 1.0
H H24 1 0.1258 0.9454 0.8411 1.0
H H25 1 0.1272 0.4059 0.9113 1.0
H H26 1 0.1284 0.1647 0.5073 1.0
H H27 1 0.1292 0.4177 0.2365 1.0
H H28 1 0.1294 0.4888 0.7815 1.0
H H29 1 0.1369 0.7344 0.6050 1.0
H H30 1 0.1404 0.7396 0.4774 1.0
H H31 1 0.1412 0.3559 0.1495 1.0
H H32 1 0.1498 0.9307 0.5847 1.0
H H33 1 0.1540 0.1583 0.0224 1.0
H H34 1 0.1602 0.9397 0.4367 1.0
H H35 1 0.1632 0.3344 0.4620 1.0
H H36 1 0.1675 0.9551 0.2976 1.0
H H37 1 0.1710 0.4330 0.4565 1.0
H H38 1 0.1787 0.6327 0.9752 1.0
H H39 1 0.1879 0.0530 0.7369 1.0
H H40 1 0.1895 0.5503 0.9064 1.0
H H41 1 0.1902 0.6984 0.7719 1.0
H H42 1 0.1915 0.4693 0.7141 1.0
H H43 1 0.1994 0.2681 0.1361 1.0
H H44 1 0.2190 0.2722 0.5866 1.0
H H45 1 0.2225 0.1186 0.1769 1.0
H H46 1 0.2229 0.5552 0.7258 1.0
H H47 1 0.2246 0.7809 0.9696 1.0
H H48 1 0.2250 0.9390 0.9072 1.0
H H49 1 0.2324 0.8015 0.4170 1.0
H H50 1 0.2350 0.7871 0.6307 1.0
H H51 1 0.2365 0.4474 0.5777 1.0
H H52 1 0.2366 0.8642 0.7537 1.0
H H53 1 0.2573 0.1974 0.3365 1.0
H H54 1 0.2631 0.3472 0.9621 1.0
H H55 1 0.2663 0.0076 0.6871 1.0
H H56 1 0.2786 0.3562 0.6500 1.0
H H57 1 0.2799 0.6279 0.2825 0.791
H H58 1 0.2831 0.5417 0.2940 0.209
H H59 1 0.2858 0.2888 0.2710 1.0
H H60 1 0.2867 0.5210 0.3174 0.791
H H61 1 0.2895 0.1693 0.8912 1.0
H H62 1 0.2908 0.0138 0.9860 1.0
H H63 1 0.3002 0.6997 0.6183 1.0
H H64 1 0.3103 0.0966 0.6882 1.0
H H65 1 0.3242 0.0581 0.8442 1.0
H H66 1 0.3244 0.5506 0.1949 0.209
H H67 1 0.3249 0.6328 0.8212 1.0
H H68 1 0.3304 0.0313 0.0562 1.0
H H69 1 0.3317 0.0239 0.4728 1.0
H H70 1 0.3331 0.0184 0.5550 1.0
H H71 1 0.3349 0.6480 0.4532 1.0
H H72 1 0.3355 0.7137 0.8896 1.0
H H73 1 0.3364 0.3092 0.7982 1.0
H H74 1 0.3365 0.5169 0.1967 0.791
H H75 1 0.3385 0.4498 0.3636 0.209
H H76 1 0.3412 0.6316 0.5382 1.0
H H77 1 0.3462 0.6216 0.1541 0.791
H H78 1 0.3498 0.4559 0.8403 1.0
H H79 1 0.3505 0.0439 0.3245 1.0
H H80 1 0.3818 0.5656 0.3531 0.791
H H81 1 0.3925 0.4590 0.1899 0.209
H H82 1 0.3946 0.4723 0.0260 1.0
H H83 1 0.3957 0.2698 0.4631 1.0
H H84 1 0.4009 0.2079 0.2063 1.0
H H85 1 0.4022 0.5387 0.3499 0.209
H H86 1 0.4046 0.8788 0.4554 1.0
H H87 1 0.4092 0.8558 0.8737 1.0
H H88 1 0.4119 0.2077 0.0033 1.0
H H89 1 0.4201 0.1918 0.5445 1.0
H H90 1 0.4250 0.3762 0.5081 1.0
H H91 1 0.4274 0.0946 0.1360 1.0
H H92 1 0.4281 0.8972 0.3192 1.0
H H93 1 0.4291 0.7776 0.7271 1.0
H H94 1 0.4354 0.1606 0.7462 1.0
H H95 1 0.4504 0.4593 0.7040 1.0
H H96 1 0.4550 0.2990 0.5895 1.0
H H97 1 0.4650 0.5901 0.7245 1.0
H H98 1 0.4680 0.9923 0.8763 1.0
H H99 1 0.4721 0.1671 0.2878 1.0
H H100 1 0.4723 0.5438 0.1611 0.209
H H101 1 0.4723 0.7957 0.1021 1.0
H H102 1 0.4739 0.5473 0.1565 0.791
H H103 1 0.4810 0.7335 0.0577 1.0
H H104 1 0.4815 0.1401 0.9682 1.0
H H105 1 0.4828 0.1414 0.4381 1.0
H H106 1 0.4851 0.4854 0.9561 1.0
H H107 1 0.4918 0.5482 0.9992 1.0
H H108 1 0.4971 0.3096 0.0907 1.0
H H109 1 0.5025 0.7435 0.4265 1.0
H H110 1 0.5038 0.3181 0.9111 1.0
H H111 1 0.5043 0.6162 0.2409 0.791
H H112 1 0.5095 0.4105 0.2971 0.209
H H113 1 0.5136 0.1425 0.8226 1.0
H H114 1 0.5168 0.7159 0.5799 1.0
H H115 1 0.5181 0.7678 0.7980 1.0
H H116 1 0.5302 0.4231 0.3053 0.791
H H117 1 0.5362 0.7997 0.2670 1.0
H H118 1 0.5395 0.2561 0.8666 1.0
H H119 1 0.5457 0.3978 0.7773 1.0
H H120 1 0.5480 0.0759 0.6676 1.0
H H121 1 0.5513 0.5303 0.8011 1.0
H H122 1 0.5649 0.1203 0.1598 1.0
H H123 1 0.5716 0.0283 0.1499 1.0
H H124 1 0.5860 0.8830 0.2009 1.0
H H125 1 0.5875 0.3165 0.0219 1.0
H H126 1 0.5893 0.9111 0.7995 1.0
H H127 1 0.5913 0.7097 0.1245 1.0
H H128 1 0.5919 0.1919 0.3824 1.0
H H129 1 0.5919 0.4762 0.3463 0.791
H H130 1 0.5956 0.9798 0.3510 1.0
H H131 1 0.6000 0.4234 0.1043 1.0
H H132 1 0.6009 0.5860 0.2536 0.209
H H133 1 0.6069 0.7771 0.5174 1.0
H H134 1 0.6188 0.0845 0.4243 1.0
H H135 1 0.6241 0.2856 0.4554 1.0
H H136 1 0.6389 0.5071 0.3355 0.209
H H137 1 0.6399 0.0117 0.9551 1.0
H H138 1 0.6433 0.0961 0.5403 1.0
H H139 1 0.6492 0.0633 0.2874 1.0
H H140 1 0.6535 0.5548 0.6595 1.0
H H141 1 0.6544 0.2364 0.5426 1.0
H H142 1 0.6577 0.6850 0.6874 1.0
H H143 1 0.6592 0.4727 0.2152 0.209
H H144 1 0.6615 0.2794 0.1025 1.0
H H145 1 0.6746 0.0226 0.0291 1.0
H H146 1 0.6777 0.8174 0.3549 1.0
H H147 1 0.6869 0.4880 0.2043 0.791
H H148 1 0.6941 0.0111 0.6971 1.0
H H149 1 0.6943 0.0394 0.8059 1.0
H H150 1 0.6965 0.6142 0.8169 1.0
H H151 1 0.7185 0.5801 0.9833 1.0
H H152 1 0.7347 0.4964 0.5269 0.06
H H153 1 0.7359 0.4712 0.5367 0.94
H H154 1 0.7398 0.4929 0.7358 1.0
H H155 1 0.7497 0.4388 0.9755 1.0
H H156 1 0.7498 0.3370 0.2981 1.0
H H157 1 0.7508 0.1413 0.9280 1.0
H H158 1 0.7588 0.5238 0.2565 0.791
H H159 1 0.7713 0.9666 0.2370 1.0
H H160 1 0.7731 0.5188 0.2335 0.209
H H161 1 0.7769 0.5330 0.0674 1.0
H H162 1 0.7807 0.9651 0.5972 1.0
H H163 1 0.7810 0.4805 0.4569 0.94
H H164 1 0.7837 0.9647 0.4710 1.0
H H165 1 0.8120 0.2692 0.2103 1.0
H H166 1 0.8137 0.1977 0.2946 1.0
H H167 1 0.8165 0.6728 0.7831 1.0
H H168 1 0.8196 0.3899 0.0572 1.0
H H169 1 0.8201 0.6660 0.6060 1.0
H H170 1 0.8202 0.9292 0.3224 1.0
H H171 1 0.8235 0.2804 0.6406 1.0
H H172 1 0.8292 0.0692 0.0869 1.0
H H173 1 0.8334 0.3765 0.3430 1.0
H H174 1 0.8342 0.1630 0.4294 1.0
H H175 1 0.8365 0.8977 0.9797 1.0
H H176 1 0.8400 0.0710 0.9020 1.0
H H177 1 0.8414 0.1710 0.0337 1.0
H H178 1 0.8470 0.5658 0.8098 1.0
H H179 1 0.8514 0.5312 0.4973 0.94
H H180 1 0.8589 0.4981 0.5778 0.06
H H181 1 0.8661 0.6563 0.0620 1.0
H H182 1 0.8744 0.1684 0.5706 1.0
H H183 1 0.8798 0.2757 0.7175 1.0
H H184 1 0.8828 0.5132 0.4943 0.06
H H185 1 0.8859 0.0180 0.4116 1.0
H H186 1 0.8868 0.6841 0.9360 1.0
H H187 1 0.8895 0.2433 0.8664 1.0
H H188 1 0.8908 0.0107 0.6230 1.0
H H189 1 0.8920 0.9177 0.1143 1.0
H H190 1 0.8963 0.6985 0.6591 1.0
H H191 1 0.9089 0.2400 0.4914 1.0
H H192 1 0.9115 0.0908 0.2568 1.0
H H193 1 0.9131 0.3994 0.1983 1.0
H H194 1 0.9162 0.8213 0.8542 1.0
H H195 1 0.9242 0.5948 0.6725 1.0
H H196 1 0.9390 0.2682 0.9308 1.0
H H197 1 0.9402 0.9198 0.6126 1.0
H H198 1 0.9404 0.1658 0.1776 1.0
H H199 1 0.9486 0.5285 0.9512 1.0
H H200 1 0.9628 0.6628 0.2786 0.94
H H201 1 0.9661 0.8481 0.5375 1.0
H H202 1 0.9666 0.6623 0.2162 0.06
H H203 1 0.9709 0.7264 0.0268 1.0
H H204 1 0.9723 0.1056 0.0854 1.0
H H205 1 0.9734 0.8629 0.4532 1.0
H H206 1 0.9790 0.2341 0.6714 1.0
H H207 1 0.9803 0.7740 0.8026 1.0
H H208 1 0.9807 0.8454 0.0898 1.0
C C209 1 0.0096 0.6826 0.3112 0.94
C C210 1 0.0186 0.9779 0.0268 1.0
C C211 1 0.0386 0.1406 0.9413 1.0
C C212 1 0.0516 0.4195 0.2675 1.0
C C213 1 0.0561 0.0523 0.5017 1.0
C C214 1 0.0636 0.1232 0.5340 1.0
C C215 1 0.0724 0.2995 0.8438 1.0
C C216 1 0.1013 0.1370 0.2583 1.0
C C217 1 0.1039 0.6588 0.9348 1.0
C C218 1 0.1238 0.7599 0.8864 1.0
C C219 1 0.1241 0.2356 0.2423 1.0
C C220 1 0.1253 0.2955 0.1572 1.0
C C221 1 0.1402 0.9049 0.4892 1.0
C C222 1 0.1409 0.6128 0.8793 1.0
C C223 1 0.1495 0.3735 0.4883 1.0
C C224 1 0.1527 0.8167 0.9295 1.0
C C225 1 0.1531 0.9711 0.0693 1.0
C C226 1 0.1643 0.9652 0.5313 1.0
C C227 1 0.1763 0.3446 0.9394 1.0
C C228 1 0.1768 0.1345 0.9842 1.0
C C229 1 0.1847 0.9880 0.2450 1.0
C C230 1 0.2025 0.9067 0.8774 1.0
C C231 1 0.2088 0.2962 0.8863 1.0
C C232 1 0.2090 0.4924 0.7509 1.0
C C233 1 0.2170 0.0840 0.2311 1.0
C C234 1 0.2174 0.3861 0.6051 1.0
C C235 1 0.2282 0.7531 0.6008 1.0
C C236 1 0.2315 0.7603 0.4696 1.0
C C237 1 0.2364 0.6704 0.8219 1.0
C C238 1 0.2434 0.3332 0.5570 1.0
C C239 1 0.2481 0.8139 0.5182 1.0
C C240 1 0.2524 0.0343 0.0235 1.0
C C241 1 0.2615 0.7435 0.8489 1.0
C C242 1 0.2650 0.2277 0.2826 1.0
C C243 1 0.2728 0.1937 0.9294 1.0
C C244 1 0.2773 0.0400 0.7178 1.0
C C245 1 0.3076 0.9350 0.2242 1.0
C C246 1 0.3107 0.8305 0.7940 1.0
C C247 1 0.3172 0.9854 0.5247 1.0
C C248 1 0.3328 0.8909 0.8351 1.0
C C249 1 0.3339 0.3313 0.8381 1.0
C C250 1 0.3407 0.4350 0.8002 1.0
C C251 1 0.3407 0.5698 0.3069 0.791
C C252 1 0.3480 0.6765 0.4873 1.0
C C253 1 0.3599 0.0776 0.2704 1.0
C C254 1 0.3650 0.5050 0.3260 0.209
C C255 1 0.3849 0.9806 0.7837 1.0
C C256 1 0.3862 0.1733 0.2590 1.0
C C257 1 0.3983 0.5619 0.1842 0.791
C C258 1 0.3997 0.8394 0.5088 1.0
C C259 1 0.4008 0.3177 0.5424 1.0
C C260 1 0.4120 0.5110 0.1984 0.209
C C261 1 0.4137 0.0343 0.8303 1.0
C C262 1 0.4176 0.1969 0.9579 1.0
C C263 1 0.4203 0.8972 0.5508 1.0
C C264 1 0.4452 0.9247 0.2656 1.0
C C265 1 0.4466 0.2500 0.5113 1.0
C C266 1 0.4479 0.8087 0.7585 1.0
C C267 1 0.4583 0.5617 0.2552 0.791
C C268 1 0.4664 0.2782 0.8924 1.0
C C269 1 0.4736 0.4518 0.7547 1.0
C C270 1 0.4827 0.4875 0.0046 1.0
C C271 1 0.4840 0.4776 0.2761 0.209
C C272 1 0.4851 0.0210 0.2490 1.0
C C273 1 0.4914 0.7047 0.4794 1.0
C C274 1 0.4938 0.1144 0.7891 1.0
C C275 1 0.5048 0.8951 0.7119 1.0
C C276 1 0.5150 0.0707 0.1659 1.0
C C277 1 0.5158 0.7566 0.5271 1.0
C C278 1 0.5283 0.9520 0.7548 1.0
C C279 1 0.5345 0.5356 0.7505 1.0
C C280 1 0.5351 0.7588 0.0833 1.0
C C281 1 0.5649 0.8592 0.2535 1.0
C C282 1 0.5697 0.4780 0.2973 0.791
C C283 1 0.5812 0.1406 0.4285 1.0
C C284 1 0.5858 0.3223 0.0689 1.0
C C285 1 0.6035 0.4190 0.0557 1.0
C C286 1 0.6039 0.2347 0.5005 1.0
C C287 1 0.6048 0.0330 0.7125 1.0
C C288 1 0.6150 0.5201 0.2836 0.209
C C289 1 0.6187 0.0048 0.2987 1.0
C C290 1 0.6312 0.8179 0.0289 1.0
C C291 1 0.6315 0.0815 0.7623 1.0
C C292 1 0.6525 0.5945 0.4535 0.94
C C293 1 0.6616 0.1469 0.4938 1.0
C C294 1 0.6707 0.5479 0.7106 1.0
C C295 1 0.6961 0.8487 0.3017 1.0
C C296 1 0.7095 0.4757 0.2563 1.0
C C297 1 0.7161 0.0091 0.9886 1.0
C C298 1 0.7322 0.6312 0.7084 1.0
C C299 1 0.7409 0.9392 0.2878 1.0
C C300 1 0.7475 0.4392 0.0250 1.0
C C301 1 0.7654 0.5119 0.4893 0.94
C C302 1 0.7772 0.6199 0.7868 1.0
C C303 1 0.7857 0.5302 0.0188 1.0
C C304 1 0.8021 0.9137 0.0208 1.0
C C305 1 0.8045 0.3850 0.2928 1.0
C C306 1 0.8079 0.0808 0.9457 1.0
C C307 1 0.8218 0.1326 0.4834 1.0
C C308 1 0.8347 0.1534 0.7255 1.0
C C309 1 0.8545 0.6493 0.6567 1.0
C C310 1 0.8721 0.2235 0.2526 1.0
C C311 1 0.8762 0.9770 0.5937 1.0
C C312 1 0.8785 0.9798 0.4644 1.0
C C313 1 0.8836 0.2440 0.6852 1.0
C C314 1 0.8907 0.1090 0.0556 1.0
C C315 1 0.9021 0.7356 0.3407 0.94
C C316 1 0.9033 0.0338 0.5110 1.0
C C317 1 0.9113 0.1751 0.5225 1.0
C C318 1 0.9258 0.9066 0.0714 1.0
C C319 1 0.9334 0.5439 0.9940 1.0
C C320 1 0.9375 0.0786 0.9929 1.0
C C321 1 0.9382 0.3707 0.2525 1.0
C C322 1 0.9489 0.1476 0.2315 1.0
C C323 1 0.9567 0.6640 0.0412 1.0
C C324 1 0.9626 0.6420 0.9724 1.0
C C325 1 0.9714 0.2414 0.8961 1.0
C C326 1 0.9859 0.8907 0.4878 1.0
C C327 1 0.9878 0.2680 0.2748 1.0
C C328 1 0.9984 0.8107 0.8287 1.0
C C329 1 0.7710 0.6260 0.5030 0.06
C C330 1 0.8160 0.5240 0.5280 0.06
C C331 1 0.8440 0.7210 0.2740 0.06
C C332 1 0.9820 0.6870 0.2520 0.06
N N333 1 0.1741 0.9142 0.1379 1.0
N N334 1 0.3059 0.9048 0.1731 1.0
N N335 1 0.5109 0.8658 0.6065 1.0
N N336 1 0.5282 0.9244 0.6422 1.0
O O337 1 0.6010 0.6239 0.5050 1.0
O O338 1 0.6156 0.6299 0.3886 0.94
O O339 1 0.6342 0.8375 0.9626 1.0
O O340 1 0.6940 0.1624 0.7215 1.0
O O341 1 0.7134 0.8483 0.0662 1.0
O O342 1 0.7670 0.6620 0.3250 0.06
O O343 1 0.7940 0.7090 0.4639 0.06
O O344 1 0.8082 0.7922 0.2831 1.0
O O345 1 0.8981 0.7296 0.4043 0.94
O O346 1 0.9115 0.0813 0.7579 1.0
]
|
[0.238,0.245,0.278,0.278,0.307,0.246,0.307,0.493,0.493,0.228,0.258,0.299,0.263,0.263,0.254,0.254,0.204,0.299,0.315,0.315,1.0,0.906,0.9,0.856,0.803,0.8,0.799,0.755,0.739,0.736,0.698,0.678,0.672,0.647,0.644,0.633,0.611,0.606,0.605,0.598]
|
COD
|
2008299
|
C22H18N2O2
|
data_[H72C88N8O8]
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 [10.8952]
_cell_length_b [9.9647]
_cell_length_c [18.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C11NO]
_chemical_formula_sum '[H72 C88 N8 O8]'
_cell_volume [1764.0769]
_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 0.0345 0.1313 0.2106 1.0
H H1 4 0.0383 0.1807 0.4071 1.0
H H2 4 0.0578 0.6171 0.6508 1.0
H H3 4 0.0826 0.5184 0.9656 1.0
H H4 4 0.1438 0.1681 0.7620 1.0
H H5 4 0.1801 0.0492 0.0302 1.0
H H6 4 0.1858 0.7231 0.0096 1.0
H H7 4 0.2089 0.5245 0.4259 1.0
H H8 4 0.2226 0.2204 0.1217 1.0
H H9 4 0.2637 0.5240 0.8286 1.0
H H10 4 0.2838 0.5055 0.2919 1.0
H H11 4 0.3411 0.0886 0.6210 1.0
H H12 4 0.3655 0.7133 0.3452 1.0
H H13 4 0.3920 0.0505 0.2727 1.0
H H14 4 0.3976 0.6044 0.6388 1.0
H H15 4 0.4184 0.0694 0.5293 1.0
H H16 4 0.4622 0.7164 0.2281 1.0
H H17 4 0.4819 0.5915 0.5502 1.0
C C18 4 0.0100 0.2032 0.1745 1.0
C C19 4 0.0433 0.0664 0.6543 1.0
C C20 4 0.0440 0.6841 0.1447 1.0
C C21 4 0.0570 0.5881 0.9280 1.0
C C22 4 0.0766 0.1762 0.7061 1.0
C C23 4 0.1024 0.6945 0.6804 1.0
C C24 4 0.1084 0.5669 0.1862 1.0
C C25 4 0.1184 0.7118 0.9540 1.0
C C26 4 0.2286 0.1258 0.0299 1.0
C C27 4 0.2335 0.5811 0.2623 1.0
C C28 4 0.2537 0.2283 0.0845 1.0
C C29 4 0.2754 0.1361 0.9747 1.0
C C30 4 0.2826 0.7068 0.2937 1.0
C C31 4 0.3246 0.1579 0.5843 1.0
C C32 4 0.3491 0.2490 0.4741 1.0
C C33 4 0.3655 0.1300 0.3615 1.0
C C34 4 0.3710 0.1470 0.5294 1.0
C C35 4 0.4027 0.2380 0.4158 1.0
C C36 4 0.4169 0.1229 0.3085 1.0
C C37 4 0.4573 0.6712 0.6389 1.0
C C38 4 0.4920 0.1641 0.9141 1.0
C C39 4 0.4956 0.7219 0.1918 1.0
N N40 4 0.0872 0.6826 0.4041 1.0
N N41 4 0.2190 0.6805 0.7550 1.0
O O42 4 0.2496 0.0387 0.9188 1.0
O O43 4 0.2751 0.0357 0.3612 1.0
]
|
[0.232,0.231,0.304,0.253,0.181,0.33,0.319,0.333,0.319,0.116,0.54,0.228,0.315,0.432,0.315,0.338,0.376,0.551,0.209,0.444,1.0,0.868,0.577,0.383,0.369,0.258,0.248,0.221,0.215,0.199,0.165,0.164,0.144,0.143,0.135,0.133,0.128,0.113,0.11,0.108]
|
COD
|
2204706
|
C18H15F6FeP
|
data_[Fe4P4H60C72F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3373]
_cell_length_b [9.5498]
_cell_length_c [24.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePH15(C3F)6]
_chemical_formula_sum '[Fe4 P4 H60 C72 F24]'
_cell_volume [1661.4800]
_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 0.1382 0.7445 0.3363 1.0
P P1 4 0.4352 0.6977 0.1513 1.0
H H2 4 0.0003 0.6059 0.0451 0.74
H H3 4 0.0107 0.0276 0.8591 0.74
H H4 4 0.0445 0.5908 0.5949 0.26
H H5 4 0.0582 0.7301 0.2223 1.0
H H6 4 0.0861 0.6482 0.0131 0.26
H H7 4 0.1116 0.0258 0.3446 1.0
H H8 4 0.1590 0.0108 0.1401 0.26
H H9 4 0.1618 0.1850 0.4378 0.26
H H10 4 0.1690 0.1164 0.6486 1.0
H H11 4 0.1898 0.0360 0.8206 0.26
H H12 4 0.2042 0.2018 0.2243 1.0
H H13 4 0.2176 0.0151 0.0697 0.74
H H14 4 0.2234 0.5781 0.9563 0.74
H H15 4 0.2423 0.0211 0.8034 0.74
H H16 4 0.2537 0.5711 0.7658 1.0
H H17 4 0.2725 0.2171 0.4448 0.74
H H18 4 0.3334 0.6853 0.9999 0.74
H H19 4 0.3389 0.6450 0.9410 0.26
H H20 4 0.3541 0.5066 0.5438 0.26
H H21 4 0.3807 0.0916 0.0002 0.74
H H22 4 0.3913 0.1536 0.9719 0.26
H H23 4 0.4432 0.6061 0.3132 0.26
H H24 4 0.4796 0.6421 0.3193 0.74
H H25 4 0.4948 0.1958 0.6308 0.26
H H26 4 0.4961 0.6957 0.8921 0.74
C C27 4 0.0010 0.2177 0.4980 0.26
C C28 4 0.0102 0.6970 0.4580 0.26
C C29 4 0.0154 0.1587 0.0521 0.74
C C30 4 0.0373 0.7159 0.7527 1.0
C C31 4 0.0437 0.1815 0.4777 0.74
C C32 4 0.0502 0.7302 0.9818 0.74
C C33 4 0.0657 0.0062 0.1062 0.26
C C34 4 0.0672 0.5495 0.8217 1.0
C C35 4 0.0908 0.1292 0.6747 1.0
C C36 4 0.1063 0.5374 0.3661 0.74
C C37 4 0.1104 0.2317 0.7172 1.0
C C38 4 0.1128 0.5790 0.3861 0.26
C C39 4 0.1175 0.6330 0.4100 0.74
C C40 4 0.1181 0.0950 0.0591 0.26
C C41 4 0.1466 0.6039 0.7771 1.0
C C42 4 0.1524 0.2385 0.4694 0.26
C C43 4 0.1588 0.6899 0.4241 0.26
C C44 4 0.1751 0.0904 0.0465 0.74
C C45 4 0.2059 0.2489 0.4718 0.74
C C46 4 0.2188 0.5420 0.3438 0.26
C C47 4 0.2334 0.6755 0.9679 0.74
C C48 4 0.2458 0.5427 0.3328 0.74
C C49 4 0.2611 0.7318 0.4207 0.74
C C50 4 0.2715 0.0663 0.0329 0.26
C C51 4 0.2725 0.1365 0.0054 0.74
C C52 4 0.2870 0.1590 0.9890 0.26
C C53 4 0.3076 0.7220 0.9176 0.26
C C54 4 0.3685 0.6270 0.3395 0.26
C C55 4 0.3904 0.6416 0.3424 0.74
C C56 4 0.4017 0.7381 0.3857 0.74
C C57 4 0.4090 0.7460 0.3750 0.26
F F58 4 0.2165 0.6862 0.1441 1.0
F F59 4 0.3450 0.2082 0.3414 1.0
F F60 4 0.4169 0.7002 0.5990 1.0
F F61 4 0.4361 0.5675 0.1108 1.0
F F62 4 0.4365 0.6725 0.6925 1.0
F F63 4 0.4536 0.5947 0.2038 1.0
]
|
[0.25,0.272,0.171,0.196,0.288,0.568,0.179,0.647,0.428,0.468,0.313,0.584,0.445,0.171,0.289,0.705,0.465,0.241,0.339,0.572,1.0,0.793,0.678,0.531,0.456,0.435,0.394,0.362,0.335,0.32,0.31,0.304,0.3,0.292,0.272,0.272,0.268,0.266,0.242,0.239]
|
COD
|
2222816
|
C20H13IO2S
|
data_[H26C40S2I2O4]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3544]
_cell_length_b [9.7565]
_cell_length_c [10.2808]
_cell_angle_alpha [113.3810]
_cell_angle_beta [92.6400]
_cell_angle_gamma [98.0470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C20SIO2]
_chemical_formula_sum '[H26 C40 S2 I2 O4]'
_cell_volume [847.4164]
_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 0.1038 0.3714 0.3595 1.0
H H1 2 0.1329 0.5815 0.0901 1.0
H H2 2 0.1800 0.8329 0.7537 1.0
H H3 2 0.1805 0.0474 0.5523 1.0
H H4 2 0.2037 0.3707 0.9140 1.0
H H5 2 0.2461 0.5964 0.6408 1.0
H H6 2 0.3655 0.1473 0.7400 1.0
H H7 2 0.3767 0.7069 0.4959 1.0
H H8 2 0.3929 0.5061 0.7645 1.0
H H9 2 0.4009 0.8822 0.1206 1.0
H H10 2 0.4136 0.7316 0.2848 1.0
H H11 2 0.4411 0.1914 0.3142 1.0
H H12 2 0.4706 0.6485 0.0041 1.0
C C13 2 0.1116 0.4942 0.2392 1.0
C C14 2 0.1240 0.3709 0.2716 1.0
C C15 2 0.1416 0.4962 0.1073 1.0
C C16 2 0.1681 0.2459 0.1672 1.0
C C17 2 0.1841 0.3719 0.0023 1.0
C C18 2 0.1949 0.0993 0.1555 1.0
C C19 2 0.1959 0.2496 0.0364 1.0
C C20 2 0.2368 0.7956 0.8044 1.0
C C21 2 0.2370 0.0276 0.0231 1.0
C C22 2 0.2696 0.0959 0.5424 1.0
C C23 2 0.2777 0.6546 0.7368 1.0
C C24 2 0.2820 0.8807 0.9499 1.0
C C25 2 0.2939 0.1091 0.4150 1.0
C C26 2 0.3653 0.6000 0.8110 1.0
C C27 2 0.3700 0.8253 0.0242 1.0
C C28 2 0.3803 0.1560 0.6546 1.0
C C29 2 0.4117 0.6852 0.9545 1.0
C C30 2 0.4258 0.1827 0.3995 1.0
C C31 2 0.4653 0.7571 0.4869 1.0
C C32 2 0.4876 0.7712 0.3600 1.0
S S33 2 0.1515 0.0085 0.2707 1.0
I I34 2 0.0413 0.6828 0.3919 1.0
O O35 2 0.0134 0.0532 0.3292 1.0
O O36 2 0.2386 0.1173 0.9481 1.0
]
|
[0.249,0.251,0.336,0.352,0.375,0.515,0.317,0.303,0.312,0.31,0.509,0.49,0.45,0.502,0.331,0.428,0.591,0.312,0.614,0.394,1.0,0.603,0.524,0.464,0.455,0.363,0.361,0.353,0.301,0.292,0.289,0.278,0.277,0.274,0.264,0.263,0.259,0.256,0.252,0.246]
|
COD
|
2240287
|
C9H13Cl2NO2
|
data_[H26C18N2Cl4O4]
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_1]
_cell_length_a [5.9548]
_cell_length_b [10.5510]
_cell_length_c [8.5747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C9N(ClO)2]
_chemical_formula_sum '[H26 C18 N2 Cl4 O4]'
_cell_volume [529.6025]
_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 0.0679 0.1613 0.1836 1.0
H H1 2 0.0867 0.9238 0.2120 1.0
H H2 2 0.1546 0.7785 0.2501 1.0
H H3 2 0.1591 0.1448 0.3700 1.0
H H4 2 0.2186 0.2705 0.2813 1.0
H H5 2 0.2344 0.3316 0.6542 1.0
H H6 2 0.2642 0.2046 0.8899 1.0
H H7 2 0.3143 0.3511 0.9311 1.0
H H8 2 0.3440 0.6574 0.0572 1.0
H H9 2 0.4037 0.7314 0.9066 1.0
H H10 2 0.4203 0.9120 0.4139 1.0
H H11 2 0.4213 0.2217 0.6591 1.0
H H12 2 0.4784 0.9824 0.2603 1.0
C C13 2 0.1021 0.2056 0.2856 1.0
C C14 2 0.1108 0.7673 0.6810 1.0
C C15 2 0.1183 0.9195 0.9282 1.0
C C16 2 0.1618 0.9017 0.7555 1.0
C C17 2 0.2036 0.8583 0.2055 1.0
C C18 2 0.3726 0.2749 0.8842 1.0
C C19 2 0.3847 0.3011 0.7106 1.0
C C20 2 0.3935 0.7399 0.0201 1.0
C C21 2 0.4336 0.9003 0.3014 1.0
N N22 2 0.2241 0.8385 0.0386 1.0
Cl Cl23 2 0.0271 0.5024 0.3740 1.0
Cl Cl24 2 0.4467 0.9489 0.7511 1.0
O O25 2 0.0064 0.5054 0.0442 1.0
O O26 2 0.2365 0.7209 0.6020 1.0
]
|
[0.366,0.324,0.367,0.366,0.451,0.281,0.476,0.476,0.392,0.351,0.553,0.361,0.441,0.339,0.423,0.361,0.339,0.543,0.537,0.446,1.0,0.979,0.963,0.941,0.933,0.789,0.769,0.689,0.683,0.673,0.487,0.471,0.468,0.458,0.457,0.429,0.412,0.393,0.392,0.391]
|
COD
|
2208615
|
C17H15BrOS
|
data_[H30C34S2Br2O2]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9708]
_cell_length_b [5.5031]
_cell_length_c [16.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15C17SBrO]
_chemical_formula_sum '[H30 C34 S2 Br2 O2]'
_cell_volume [737.5620]
_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 0.0765 0.7352 0.5576 1.0
H H1 2 0.1138 0.4809 0.0775 1.0
H H2 2 0.1361 0.4131 0.9453 1.0
H H3 2 0.1544 0.9897 0.5831 1.0
H H4 2 0.1707 0.8848 0.4987 1.0
H H5 2 0.2321 0.4324 0.6359 1.0
H H6 2 0.2568 0.2932 0.3988 1.0
H H7 2 0.3188 0.9957 0.1889 1.0
H H8 2 0.3466 0.0340 0.7991 1.0
H H9 2 0.3737 0.1045 0.0690 1.0
H H10 2 0.3935 0.0383 0.9368 1.0
H H11 2 0.4343 0.8585 0.7448 1.0
H H12 2 0.4840 0.2640 0.6948 1.0
H H13 2 0.4843 0.4019 0.1667 1.0
H H14 2 0.4905 0.9712 0.5476 1.0
C C15 2 0.1689 0.8443 0.5535 1.0
C C16 2 0.1718 0.5916 0.0501 1.0
C C17 2 0.1794 0.7674 0.2339 1.0
C C18 2 0.1853 0.5511 0.9704 1.0
C C19 2 0.1954 0.8912 0.3134 1.0
C C20 2 0.2456 0.7997 0.0897 1.0
C C21 2 0.2509 0.8614 0.1737 1.0
C C22 2 0.2712 0.7139 0.9277 1.0
C C23 2 0.3267 0.9639 0.0446 1.0
C C24 2 0.3334 0.7240 0.5869 1.0
C C25 2 0.3341 0.5077 0.6302 1.0
C C26 2 0.3396 0.9248 0.9651 1.0
C C27 2 0.3590 0.2230 0.3906 1.0
C C28 2 0.3592 0.0098 0.3449 1.0
C C29 2 0.4109 0.8869 0.7979 1.0
C C30 2 0.4857 0.4050 0.6647 1.0
C C31 2 0.4891 0.8284 0.5768 1.0
S S32 2 0.2909 0.6357 0.8290 1.0
Br Br33 2 0.0316 0.4973 0.2249 1.0
O O34 2 0.0763 0.8919 0.3512 1.0
]
|
[0.385,0.391,0.296,0.231,0.303,0.337,0.221,0.294,0.463,0.443,0.218,0.218,0.381,0.25,0.282,0.416,0.23,0.592,0.455,0.604,1.0,0.944,0.732,0.646,0.59,0.583,0.579,0.552,0.548,0.54,0.536,0.506,0.484,0.456,0.407,0.394,0.354,0.351,0.345,0.334]
|
COD
|
2022193
|
C27H25EuN2O10
|
data_[Eu2H50C54N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [10.7597]
_cell_length_b [10.9088]
_cell_length_c [12.9291]
_cell_angle_alpha [100.2850]
_cell_angle_beta [103.6210]
_cell_angle_gamma [101.7110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuH25C27(NO5)2]
_chemical_formula_sum '[Eu2 H50 C54 N4 O20]'
_cell_volume [1402.7318]
_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
[
Eu Eu0 2 0.4593 0.4403 0.1438 1.0
H H1 2 0.0143 0.4829 0.7353 1.0
H H2 2 0.0268 0.8146 0.8825 1.0
H H3 2 0.0658 0.7830 0.7732 1.0
H H4 2 0.0712 0.5275 0.8631 1.0
H H5 2 0.0760 0.1653 0.9016 1.0
H H6 2 0.0773 0.2035 0.2303 1.0
H H7 2 0.1279 0.6096 0.7889 1.0
H H8 2 0.1301 0.0100 0.5818 1.0
H H9 2 0.1763 0.9077 0.3996 1.0
H H10 2 0.1777 0.6540 0.5763 1.0
H H11 2 0.1840 0.5024 0.1862 1.0
H H12 2 0.1891 0.3229 0.6687 1.0
H H13 2 0.2195 0.0972 0.0852 1.0
H H14 2 0.2282 0.7608 0.1686 1.0
H H15 2 0.2437 0.2107 0.4420 1.0
H H16 2 0.3276 0.2897 0.3805 1.0
H H17 2 0.3317 0.0957 0.7148 1.0
H H18 2 0.3325 0.0468 0.9586 1.0
H H19 2 0.3390 0.1500 0.3865 1.0
H H20 2 0.3827 0.4218 0.5811 1.0
H H21 2 0.3922 0.8545 0.9358 1.0
H H22 2 0.4005 0.7727 0.4733 1.0
H H23 2 0.4571 0.9615 0.7778 1.0
H H24 2 0.4587 0.8044 0.3780 1.0
H H25 2 0.4772 0.1094 0.5027 1.0
C C26 2 0.0019 0.2100 0.6175 1.0
C C27 2 0.0044 0.2321 0.1929 1.0
C C28 2 0.0496 0.5562 0.7967 1.0
C C29 2 0.0578 0.1765 0.8304 1.0
C C30 2 0.0639 0.8845 0.2451 1.0
C C31 2 0.0934 0.8675 0.3506 1.0
C C32 2 0.1250 0.2712 0.6907 1.0
C C33 2 0.1381 0.8246 0.5652 1.0
C C34 2 0.1519 0.2549 0.7970 1.0
C C35 2 0.1636 0.4162 0.1889 1.0
C C36 2 0.1810 0.9562 0.6069 1.0
C C37 2 0.2092 0.7427 0.6041 1.0
C C38 2 0.2136 0.9335 0.1388 1.0
C C39 2 0.2440 0.0198 0.0764 1.0
C C40 2 0.2493 0.8181 0.1263 1.0
C C41 2 0.2868 0.3232 0.8765 1.0
C C42 2 0.3011 0.0070 0.6869 1.0
C C43 2 0.3113 0.9894 0.0008 1.0
C C44 2 0.3171 0.7887 0.0498 1.0
C C45 2 0.3269 0.2284 0.4252 1.0
C C46 2 0.3288 0.7944 0.6857 1.0
C C47 2 0.3474 0.8743 0.9872 1.0
C C48 2 0.3602 0.6647 0.0379 1.0
C C49 2 0.3756 0.9268 0.7254 1.0
C C50 2 0.4029 0.7048 0.7325 1.0
C C51 2 0.4496 0.3797 0.5959 1.0
C C52 2 0.4801 0.8044 0.4543 1.0
N N53 2 0.0479 0.3705 0.1991 1.0
N N54 2 0.4303 0.2793 0.5234 1.0
O O55 2 0.0155 0.7680 0.4867 1.0
O O56 2 0.1567 0.9745 0.2201 1.0
O O57 2 0.2491 0.3600 0.1822 1.0
O O58 2 0.3012 0.3207 0.9749 1.0
O O59 2 0.3395 0.5955 0.1029 1.0
O O60 2 0.3453 0.5885 0.7166 1.0
O O61 2 0.3732 0.3758 0.8368 1.0
O O62 2 0.4145 0.6376 0.9645 1.0
O O63 2 0.4684 0.5667 0.3222 1.0
O O64 2 0.4785 0.2482 0.2099 1.0
]
|
[0.24,0.265,0.223,0.276,0.19,0.479,0.152,0.265,0.245,0.431,0.218,0.303,0.281,0.519,0.508,0.529,0.527,0.475,0.515,0.496,1.0,0.823,0.697,0.69,0.679,0.545,0.542,0.522,0.512,0.5,0.494,0.473,0.452,0.427,0.427,0.406,0.402,0.401,0.401,0.395]
|
COD
|
2216390
|
C13H8Br2INO
|
data_[H16C26I2Br4N2O2]
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
I 2.6600 1.4000 1.2733
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 [P-1]
_cell_length_a [8.0213]
_cell_length_b [8.5936]
_cell_length_c [11.2900]
_cell_angle_alpha [87.0660]
_cell_angle_beta [76.5410]
_cell_angle_gamma [66.2030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C13IBr2NO]
_chemical_formula_sum '[H16 C26 I2 Br4 N2 O2]'
_cell_volume [691.7204]
_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 0.0246 0.8365 0.4740 1.0
H H1 2 0.0751 0.2788 0.8357 1.0
H H2 2 0.2141 0.6207 0.5909 1.0
H H3 2 0.2838 0.2751 0.4163 1.0
H H4 2 0.3259 0.0143 0.2409 1.0
H H5 2 0.3388 0.5623 0.7352 1.0
H H6 2 0.4531 0.9130 0.4067 1.0
H H7 2 0.4734 0.4637 0.8976 1.0
C C8 2 0.0183 0.3134 0.7704 1.0
C C9 2 0.0406 0.1962 0.6813 1.0
C C10 2 0.0429 0.7552 0.4156 1.0
C C11 2 0.0911 0.5170 0.2411 1.0
C C12 2 0.1536 0.5864 0.4265 1.0
C C13 2 0.1819 0.4625 0.3379 1.0
C C14 2 0.2400 0.5381 0.5313 1.0
C C15 2 0.3925 0.8980 0.2458 1.0
C C16 2 0.4078 0.4462 0.7391 1.0
C C17 2 0.4142 0.7881 0.1555 1.0
C C18 2 0.4290 0.3369 0.6461 1.0
C C19 2 0.4693 0.8370 0.3450 1.0
C C20 2 0.4861 0.3878 0.8369 1.0
I I21 2 0.2934 0.8743 0.0053 1.0
Br Br22 2 0.1228 0.3491 0.1260 1.0
Br Br23 2 0.1933 0.9618 0.6972 1.0
N N24 2 0.3507 0.3835 0.5422 1.0
O O25 2 0.2904 0.2989 0.3445 1.0
]
|
[0.288,0.341,0.233,0.474,0.242,0.293,0.334,0.527,0.294,0.366,0.428,0.347,0.55,0.627,0.44,0.515,0.555,0.359,0.343,0.575,1.0,0.618,0.563,0.466,0.463,0.412,0.409,0.342,0.339,0.334,0.327,0.315,0.282,0.281,0.281,0.273,0.263,0.263,0.257,0.255]
|
COD
|
2208532
|
C10H10I3NPb
|
data_[H80Pb8C80I24N8]
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 [Pbca]
_cell_length_a [7.8944]
_cell_length_b [25.5220]
_cell_length_c [15.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10PbC10I3N]
_chemical_formula_sum '[H80 Pb8 C80 I24 N8]'
_cell_volume [3132.2217]
_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 0.0010 0.7296 0.8035 1.0
H H1 8 0.0063 0.7001 0.1128 1.0
H H2 8 0.0091 0.5809 0.8861 1.0
H H3 8 0.0373 0.6495 0.5370 1.0
H H4 8 0.0998 0.0706 0.9395 1.0
H H5 8 0.1237 0.1512 0.6856 1.0
H H6 8 0.1600 0.7326 0.5465 1.0
H H7 8 0.1897 0.0876 0.0161 1.0
H H8 8 0.2330 0.5497 0.9584 1.0
H H9 8 0.2461 0.7125 0.3339 1.0
Pb Pb10 8 0.0981 0.5562 0.2507 1.0
C C11 8 0.0166 0.1559 0.6619 1.0
C C12 8 0.0225 0.1772 0.9385 1.0
C C13 8 0.0426 0.2331 0.3919 1.0
C C14 8 0.0518 0.7264 0.5679 1.0
C C15 8 0.0574 0.7025 0.8315 1.0
C C16 8 0.0629 0.6131 0.8803 1.0
C C17 8 0.1891 0.1691 0.9078 1.0
C C18 8 0.1982 0.2402 0.3604 1.0
C C19 8 0.2205 0.6214 0.9117 1.0
C C20 8 0.2228 0.7119 0.8667 1.0
I I21 8 0.1427 0.5295 0.6630 1.0
I I22 8 0.1435 0.1404 0.1674 1.0
I I23 8 0.1475 0.0570 0.4142 1.0
N N24 8 0.2011 0.0779 0.9614 1.0
]
|
[0.39,0.343,0.254,0.697,0.67,0.49,0.999,0.402,0.873,0.231,0.976,0.665,0.515,0.25,0.077,0.266,0.304,0.324,0.84,0.146,1.0,0.962,0.939,0.915,0.792,0.788,0.743,0.737,0.705,0.672,0.625,0.596,0.569,0.518,0.445,0.443,0.435,0.414,0.409,0.397]
|
COD
|
2215874
|
C16H21N3O2S2
|
data_[H84C64S8N12O8]
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 [6.0881]
_cell_length_b [14.7605]
_cell_length_c [18.9354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C16S2N3O2]
_chemical_formula_sum '[H84 C64 S8 N12 O8]'
_cell_volume [1701.5994]
_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 0.0121 0.5227 0.7939 1.0
H H1 4 0.0138 0.9018 0.8961 1.0
H H2 4 0.0165 0.5713 0.9164 1.0
H H3 4 0.0247 0.4986 0.7128 1.0
H H4 4 0.0477 0.9670 0.4257 1.0
H H5 4 0.0520 0.0760 0.2550 1.0
H H6 4 0.0551 0.2171 0.3400 1.0
H H7 4 0.0646 0.4392 0.3436 1.0
H H8 4 0.0685 0.7544 0.6082 1.0
H H9 4 0.0794 0.1731 0.1650 1.0
H H10 4 0.0941 0.6705 0.9005 1.0
H H11 4 0.1078 0.9312 0.2184 1.0
H H12 4 0.1132 0.4137 0.4903 1.0
H H13 4 0.1381 0.7570 0.5286 1.0
H H14 4 0.1437 0.1528 0.5708 1.0
H H15 4 0.1621 0.4234 0.1975 1.0
H H16 4 0.1769 0.2022 0.4543 1.0
H H17 4 0.1945 0.0848 0.1377 1.0
H H18 4 0.2355 0.6351 0.7591 1.0
H H19 4 0.2446 0.3096 0.0808 1.0
H H20 4 0.2457 0.1449 0.8600 1.0
C C21 4 0.0066 0.6334 0.9312 1.0
C C22 4 0.0331 0.4565 0.2952 1.0
C C23 4 0.0335 0.5598 0.2870 1.0
C C24 4 0.0342 0.6904 0.1260 1.0
C C25 4 0.0376 0.1812 0.4425 1.0
C C26 4 0.0543 0.1107 0.1514 1.0
C C27 4 0.0626 0.0992 0.0066 1.0
C C28 4 0.0896 0.6419 0.0057 1.0
C C29 4 0.1099 0.5056 0.7558 1.0
C C30 4 0.1183 0.7187 0.5690 1.0
C C31 4 0.1254 0.3805 0.5924 1.0
C C32 4 0.1747 0.9386 0.4416 1.0
C C33 4 0.2028 0.3879 0.5246 1.0
C C34 4 0.2129 0.4248 0.2460 1.0
C C35 4 0.2137 0.1236 0.9051 1.0
C C36 4 0.2426 0.6592 0.1435 1.0
S S37 4 0.1308 0.6081 0.4244 1.0
S S38 4 0.1617 0.3290 0.7308 1.0
N N39 4 0.0441 0.1493 0.9470 1.0
N N40 4 0.2289 0.4204 0.7731 1.0
N N41 4 0.2291 0.0450 0.0051 1.0
O O42 4 0.0722 0.8262 0.7716 1.0
O O43 4 0.2198 0.7429 0.2626 1.0
]
|
[0.314,0.268,0.208,0.143,0.234,0.234,0.182,0.182,0.303,0.303,0.21,0.498,0.288,0.175,0.226,0.204,0.273,0.279,0.279,0.204,1.0,0.945,0.902,0.612,0.574,0.559,0.427,0.425,0.397,0.396,0.378,0.347,0.321,0.293,0.279,0.261,0.261,0.254,0.248,0.245]
|
COD
|
2220601
|
C20H20N8O16U2
|
data_[U8H80C80N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [25.6600]
_cell_length_b [6.8330]
_cell_length_c [16.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UH10C10(NO2)4]
_chemical_formula_sum '[U8 H80 C80 N32 O64]'
_cell_volume [2903.2132]
_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
[
U U0 8 0.1112 0.2041 0.2853 1.0
H H1 8 0.0084 0.2636 0.6739 1.0
H H2 8 0.0740 0.3037 0.8908 1.0
H H3 8 0.0847 0.2884 0.0321 1.0
H H4 8 0.1020 0.1550 0.4500 1.0
H H5 8 0.1390 0.0370 0.4400 1.0
H H6 8 0.1450 0.2882 0.6331 1.0
H H7 8 0.1833 0.2906 0.7681 1.0
H H8 8 0.1890 0.2500 0.9330 1.0
H H9 8 0.1940 0.2100 0.0120 1.0
H H10 8 0.1976 0.3214 0.5327 1.0
C C11 8 0.0040 0.2605 0.6178 1.0
C C12 8 0.0070 0.2471 0.0398 1.0
C C13 8 0.0096 0.2400 0.1300 1.0
C C14 8 0.0457 0.2835 0.9198 1.0
C C15 8 0.0519 0.2755 0.0024 1.0
C C16 8 0.1812 0.2966 0.6457 1.0
C C17 8 0.2035 0.2950 0.7253 1.0
C C18 8 0.2118 0.2068 0.1798 1.0
C C19 8 0.2131 0.3110 0.5858 1.0
C C20 8 0.2417 0.1998 0.2627 1.0
N N21 8 0.0405 0.2245 0.5016 1.0
N N22 8 0.0465 0.2342 0.5813 1.0
N N23 8 0.2119 0.1906 0.3219 1.0
N N24 8 0.2350 0.1893 0.4001 1.0
O O25 8 0.0313 0.2142 0.3387 1.0
O O26 8 0.0529 0.2589 0.1677 1.0
O O27 8 0.1056 0.0505 0.7728 1.0
O O28 8 0.1173 0.4573 0.3010 1.0
O O29 8 0.1288 0.1478 0.4275 1.0
O O30 8 0.1621 0.2086 0.1776 1.0
O O31 8 0.1749 0.1999 0.9687 1.0
O O32 8 0.2359 0.2074 0.1197 1.0
]
|
[0.802,0.908,0.947,0.9,0.997,0.891,0.945,0.857,0.99,0.818,0.97,0.875,0.784,0.907,0.842,0.847,0.87,0.838,0.807,0.906,1.0,0.951,0.941,0.94,0.935,0.928,0.916,0.912,0.911,0.905,0.903,0.901,0.9,0.885,0.883,0.883,0.878,0.87,0.869,0.869]
|
COD
|
2213397
|
C10H11KNO4
|
data_[K4H44C40N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [17.7920]
_cell_length_b [7.9920]
_cell_length_c [8.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH11C10NO4]
_chemical_formula_sum '[K4 H44 C40 N4 O16]'
_cell_volume [1169.4797]
_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 0.0979 0.2017 0.9627 1.0
H H1 4 0.0116 0.0020 0.2058 1.0
H H2 4 0.0974 0.5605 0.7495 1.0
H H3 4 0.1498 0.7274 0.9658 1.0
H H4 4 0.1843 0.7040 0.6389 1.0
H H5 4 0.2270 0.0094 0.5108 1.0
H H6 4 0.2783 0.6517 0.0359 1.0
H H7 4 0.3131 0.1671 0.2994 1.0
H H8 4 0.3672 0.6483 0.2780 1.0
H H9 4 0.4286 0.0675 0.4261 1.0
H H10 4 0.4615 0.6613 0.5228 1.0
H H11 4 0.4963 0.0977 0.7104 1.0
C C12 4 0.1065 0.6081 0.1470 1.0
C C13 4 0.1697 0.6948 0.0771 1.0
C C14 4 0.2400 0.5883 0.0790 1.0
C C15 4 0.3123 0.0674 0.0746 1.0
C C16 4 0.3354 0.5822 0.3285 1.0
C C17 4 0.3418 0.1017 0.2406 1.0
C C18 4 0.3602 0.5373 0.4926 1.0
C C19 4 0.4114 0.0414 0.3173 1.0
C C20 4 0.4312 0.5953 0.5775 1.0
C C21 4 0.4568 0.5579 0.7361 1.0
N N22 4 0.2704 0.5358 0.2451 1.0
O O23 4 0.0520 0.6977 0.1716 1.0
O O24 4 0.0647 0.0362 0.2220 1.0
O O25 4 0.1134 0.0444 0.6794 1.0
O O26 4 0.2482 0.1225 0.0024 1.0
]
|
[0.785,0.358,0.64,0.336,0.401,0.272,0.64,0.283,0.457,0.556,0.27,0.217,0.897,0.85,0.44,0.24,0.306,0.285,0.178,0.539,1.0,0.949,0.936,0.902,0.788,0.783,0.709,0.707,0.662,0.612,0.61,0.543,0.541,0.496,0.49,0.487,0.486,0.475,0.468,0.46]
|
COD
|
2219719
|
C14H12BrN3O3
|
data_[H48C56Br4N12O12]
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
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 [7.4937]
_cell_length_b [15.8843]
_cell_length_c [11.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14Br(NO)3]
_chemical_formula_sum '[H48 C56 Br4 N12 O12]'
_cell_volume [1384.1136]
_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 0.0397 0.6261 0.8172 1.0
H H1 4 0.0701 0.6886 0.7195 1.0
H H2 4 0.1255 0.1566 0.7732 1.0
H H3 4 0.1314 0.2177 0.3765 1.0
H H4 4 0.1510 0.1015 0.9832 1.0
H H5 4 0.1991 0.5929 0.1022 1.0
H H6 4 0.2445 0.7055 0.9893 1.0
H H7 4 0.3208 0.5127 0.8274 1.0
H H8 4 0.3220 0.5689 0.6378 1.0
H H9 4 0.3310 0.6240 0.4720 1.0
H H10 4 0.4713 0.1793 0.7516 1.0
H H11 4 0.4853 0.7138 0.3714 1.0
C C12 4 0.0108 0.1727 0.7293 1.0
C C13 4 0.1127 0.1873 0.2089 1.0
C C14 4 0.1524 0.1241 0.1331 1.0
C C15 4 0.1548 0.1755 0.3263 1.0
C C16 4 0.2305 0.0490 0.1779 1.0
C C17 4 0.2323 0.1001 0.3684 1.0
C C18 4 0.2656 0.6390 0.1345 1.0
C C19 4 0.2695 0.0375 0.2970 1.0
C C20 4 0.2776 0.5182 0.6047 1.0
C C21 4 0.2945 0.7070 0.0670 1.0
C C22 4 0.3013 0.5640 0.3196 1.0
C C23 4 0.3367 0.6401 0.2508 1.0
C C24 4 0.4358 0.7102 0.2938 1.0
C C25 4 0.4597 0.7255 0.7190 1.0
Br Br26 4 0.2835 0.0829 0.5296 1.0
N N27 4 0.2592 0.5091 0.4960 1.0
N N28 4 0.3058 0.5762 0.4335 1.0
N N29 4 0.3899 0.7255 0.6070 1.0
O O30 4 0.0357 0.2419 0.6573 1.0
O O31 4 0.1144 0.1404 0.0187 1.0
O O32 4 0.2696 0.0037 0.7741 1.0
]
|
[0.268,0.342,0.299,0.295,0.351,0.295,0.308,0.394,0.296,0.357,0.283,0.344,0.646,0.296,0.358,0.537,0.508,0.345,0.274,0.241,1.0,0.856,0.537,0.443,0.432,0.394,0.387,0.37,0.325,0.318,0.315,0.273,0.265,0.263,0.252,0.25,0.246,0.237,0.229,0.219]
|
COD
|
1549346
|
C16H20N2O2
|
data_[H40C32N4O4]
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 [8.8546]
_cell_length_b [8.9841]
_cell_length_c [9.5523]
_cell_angle_alpha [98.4810]
_cell_angle_beta [96.4120]
_cell_angle_gamma [106.7720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C8NO]
_chemical_formula_sum '[H40 C32 N4 O4]'
_cell_volume [710.0016]
_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 0.0131 0.8671 0.7197 1.0
H H1 2 0.0340 0.6899 0.8788 1.0
H H2 2 0.0722 0.6160 0.6376 1.0
H H3 2 0.1310 0.3450 0.8734 1.0
H H4 2 0.1550 0.5940 0.9330 1.0
H H5 2 0.1750 0.0980 0.8835 1.0
H H6 2 0.1750 0.5040 0.6901 1.0
H H7 2 0.1877 0.1120 0.4583 1.0
H H8 2 0.2210 0.7470 0.8640 1.0
H H9 2 0.2820 0.9400 0.5900 1.0
H H10 2 0.2870 0.9860 0.1170 1.0
H H11 2 0.3200 0.1720 0.1526 1.0
H H12 2 0.3357 0.7520 0.2802 1.0
H H13 2 0.3800 0.4680 0.1413 1.0
H H14 2 0.4020 0.2726 0.6424 1.0
H H15 2 0.4150 0.0980 0.0420 1.0
H H16 2 0.4260 0.4880 0.8430 1.0
H H17 2 0.4475 0.2642 0.3936 1.0
H H18 2 0.4790 0.6380 0.1110 1.0
H H19 2 0.4910 0.4473 0.6079 1.0
C C20 2 0.0030 0.0288 0.2844 1.0
C C21 2 0.0509 0.7358 0.2998 1.0
C C22 2 0.0658 0.2501 0.8046 1.0
C C23 2 0.0889 0.5511 0.7102 1.0
C C24 2 0.0907 0.1065 0.8121 1.0
C C25 2 0.1202 0.0179 0.3866 1.0
C C26 2 0.1278 0.6536 0.8593 1.0
C C27 2 0.1464 0.8733 0.3960 1.0
C C28 2 0.2010 0.5491 0.3398 1.0
C C29 2 0.3539 0.6879 0.3547 1.0
C C30 2 0.3691 0.7897 0.4995 1.0
C C31 2 0.3717 0.0907 0.1310 1.0
C C32 2 0.4803 0.7999 0.6159 1.0
C C33 2 0.4827 0.5586 0.1725 1.0
C C34 2 0.4974 0.6322 0.3295 1.0
C C35 2 0.4991 0.0938 0.2508 1.0
N N36 2 0.0609 0.5826 0.3111 1.0
N N37 2 0.2632 0.8718 0.5078 1.0
O O38 2 0.2034 0.4168 0.3549 1.0
O O39 2 0.4194 0.9980 0.7694 1.0
]
|
[0.291,0.29,0.211,0.225,0.196,0.415,0.375,0.239,0.361,0.93,0.236,0.511,0.285,0.322,0.327,0.252,0.501,0.401,0.137,0.471,1.0,0.642,0.338,0.297,0.239,0.203,0.19,0.185,0.153,0.145,0.143,0.14,0.132,0.128,0.117,0.109,0.106,0.103,0.103,0.101]
|
COD
|
2018289
|
C24H68Co7Cs2O54
|
data_[Cs4Co14H112C48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
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-42_1c]
_cell_length_a [12.5738]
_cell_length_b [12.5738]
_cell_length_c [19.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Cs2Co7H56(C4O9)6]
_chemical_formula_sum '[Cs4 Co14 H112 C48 O108]'
_cell_volume [3097.1087]
_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
[
Cs Cs0 8 0.1701 0.7800 0.3493 0.5
Co Co1 8 0.0667 0.8905 0.9451 1.0
Co Co2 4 0.0000 0.5000 0.3495 1.0
Co Co3 2 0.0000 0.0000 0.5000 1.0
H H4 8 0.0033 0.7973 0.5023 1.0
H H5 8 0.0045 0.2840 0.0726 1.0
H H6 8 0.0117 0.6097 0.4661 1.0
H H7 8 0.0233 0.7486 0.6786 1.0
H H8 8 0.0371 0.9439 0.6347 1.0
H H9 8 0.0520 0.3369 0.5822 1.0
H H10 8 0.0744 0.1248 0.8251 1.0
H H11 8 0.0748 0.6848 0.1333 1.0
H H12 8 0.0809 0.6212 0.9444 1.0
H H13 8 0.1000 0.8088 0.5159 1.0
H H14 8 0.1284 0.1647 0.2828 1.0
H H15 8 0.1432 0.3294 0.5269 1.0
H H16 8 0.1757 0.1803 0.3507 1.0
H H17 8 0.1805 0.1946 0.8190 1.0
C C18 8 0.0348 0.7443 0.1125 1.0
C C19 8 0.0447 0.2115 0.1647 1.0
C C20 8 0.0616 0.2705 0.8721 1.0
C C21 8 0.1130 0.8293 0.0883 1.0
C C22 8 0.1226 0.1731 0.8504 1.0
C C23 8 0.1963 0.7760 0.0415 1.0
O O24 8 0.0067 0.7400 0.9200 1.0
O O25 8 0.0222 0.3013 0.6791 1.0
O O26 8 0.0467 0.2518 0.2231 1.0
O O27 8 0.0513 0.8430 0.4971 1.0
O O28 8 0.0553 0.6042 0.4261 1.0
O O29 8 0.0583 0.9090 0.0510 1.0
O O30 8 0.0674 0.5945 0.2737 1.0
O O31 8 0.0710 0.3296 0.5378 1.0
O O32 8 0.0827 0.3572 0.8437 1.0
O O33 8 0.1046 0.1366 0.1487 1.0
O O34 8 0.1278 0.8616 0.6775 1.0
O O35 8 0.1967 0.2010 0.0205 1.0
O O36 8 0.2109 0.7590 0.5683 1.0
O O37 4 0.0000 0.0000 0.3925 1.0
]
|
[0.515,0.451,0.303,0.396,0.201,0.576,0.364,0.321,0.4,0.288,0.288,0.321,0.335,0.456,0.583,0.456,0.28,0.489,0.489,0.496,1.0,0.529,0.398,0.366,0.33,0.307,0.303,0.295,0.287,0.284,0.283,0.283,0.272,0.267,0.266,0.262,0.258,0.245,0.239,0.228]
|
COD
|
2012088
|
C37H69ClP2Pt
|
data_[P2H69Pt1C37Cl1]
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
Pt 2.2800 1.3500 0.8050
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 [10.0701]
_cell_length_b [10.2620]
_cell_length_c [10.6540]
_cell_angle_alpha [109.6390]
_cell_angle_beta [112.6490]
_cell_angle_gamma [91.4460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H69PtC37Cl]
_chemical_formula_sum '[P2 H69 Pt1 C37 Cl1]'
_cell_volume [941.6948]
_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
[
P P0 2 0.4687 0.3010 0.2947 1.0
H H1 2 0.0145 0.6364 0.4788 1.0
H H2 2 0.0311 0.0091 0.2096 1.0
H H3 2 0.0470 0.2423 0.4366 1.0
H H4 2 0.0569 0.6249 0.7060 1.0
H H5 2 0.0850 0.8420 0.4573 1.0
H H6 2 0.1081 0.8471 0.0498 1.0
H H7 2 0.1147 0.2563 0.8001 1.0
H H8 2 0.1178 0.7922 0.1735 1.0
H H9 2 0.1221 0.4802 0.9533 1.0
H H10 2 0.1421 0.7805 0.7870 1.0
H H11 2 0.1561 0.9206 0.6287 1.0
H H12 2 0.1608 0.1291 0.1284 1.0
H H13 2 0.1741 0.3306 0.0832 1.0
H H14 2 0.1746 0.0206 0.3449 1.0
H H15 2 0.1833 0.3626 0.7553 1.0
H H16 2 0.1929 0.2212 0.2916 1.0
H H17 2 0.2369 0.5544 0.6266 1.0
H H18 2 0.2565 0.6960 0.4719 1.0
H H19 2 0.2719 0.4785 0.1893 1.0
H H20 2 0.2886 0.5227 0.9944 1.0
H H21 2 0.2913 0.1346 0.9586 1.0
H H22 2 0.3087 0.6290 0.7983 1.0
H H23 2 0.3136 0.1807 0.7661 1.0
H H24 2 0.3276 0.3089 0.5126 0.5
H H25 2 0.3297 0.7785 0.1305 1.0
H H26 2 0.3395 0.8521 0.5539 1.0
H H27 2 0.3438 0.9797 0.0763 1.0
H H28 2 0.3646 0.8710 0.2942 1.0
H H29 2 0.3800 0.8388 0.7810 1.0
H H30 2 0.4004 0.4279 0.6693 0.5
H H31 2 0.4044 0.1336 0.3716 1.0
H H32 2 0.4127 0.3269 0.8756 1.0
H H33 2 0.4584 0.1698 0.9965 1.0
H H34 2 0.4630 0.4048 0.1321 1.0
H H35 2 0.4881 0.3126 0.6191 0.5
H H36 2 0.4904 0.9885 0.2072 1.0
Pt Pt37 1 0.5000 0.5000 0.5000 1.0
C C38 2 0.0419 0.7235 0.5632 1.0
C C39 2 0.1203 0.6949 0.7022 1.0
C C40 2 0.1353 0.0088 0.2424 1.0
C C41 2 0.1360 0.8304 0.5498 1.0
C C42 2 0.1585 0.8659 0.1538 1.0
C C43 2 0.1993 0.3266 0.8323 1.0
C C44 2 0.2070 0.1343 0.2288 1.0
C C45 2 0.2139 0.4459 0.9706 1.0
C C46 2 0.2545 0.3983 0.1009 1.0
C C47 2 0.2589 0.6436 0.7074 1.0
C C48 2 0.2770 0.7809 0.5571 1.0
C C49 2 0.3166 0.8656 0.1938 1.0
C C50 2 0.3305 0.2597 0.8554 1.0
C C51 2 0.3583 0.7509 0.6969 1.0
C C52 2 0.3676 0.1341 0.2722 1.0
C C53 2 0.3690 0.2082 0.9816 1.0
C C54 2 0.3868 0.9903 0.1785 1.0
C C55 2 0.3894 0.3329 0.1217 1.0
C C56 2 0.4175 0.3690 0.5875 0.5
Cl Cl57 2 0.4387 0.3465 0.6092 0.5
]
|
[0.237,0.196,0.391,0.216,0.25,0.194,0.103,0.116,0.346,0.502,0.445,0.52,0.449,0.372,0.467,0.256,0.474,0.169,0.218,0.367,1.0,0.963,0.772,0.77,0.716,0.688,0.687,0.633,0.613,0.611,0.608,0.528,0.519,0.511,0.496,0.493,0.493,0.468,0.457,0.445]
|
COD
|
2201171
|
C18H17Cl2NO2STi
|
data_[Ti4H68.0C72S4N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [7.3761]
_cell_length_b [17.3967]
_cell_length_c [13.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH17C18SN(ClO)2]
_chemical_formula_sum '[Ti4 H68.0 C72 S4 N4 Cl8 O8]'
_cell_volume [1772.4720]
_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
[
Ti Ti0 4 0.4414 0.6749 0.8809 1.0
H H1 4 0.0336 0.0805 0.5541 1.0
H H2 4 0.0617 0.6259 0.1882 1.0
H H3 4 0.0657 0.1019 0.9248 0.54
H H4 4 0.0737 0.1595 0.7323 1.0
H H5 4 0.0963 0.5287 0.8228 1.0
H H6 4 0.1025 0.2408 0.3425 1.0
H H7 4 0.1420 0.5642 0.0231 1.0
H H8 4 0.2047 0.0202 0.4096 1.0
H H9 4 0.2160 0.1637 0.1000 0.54
H H10 4 0.2233 0.0577 0.8775 0.54
H H11 4 0.2550 0.1443 0.9147 0.54
H H12 4 0.2679 0.6106 0.3242 1.0
H H13 4 0.3167 0.1156 0.2519 0.54
H H14 4 0.3301 0.6857 0.0798 1.0
H H15 4 0.3742 0.5358 0.4837 0.54
H H16 4 0.4125 0.6856 0.5074 1.0
H H17 4 0.4711 0.5808 0.6343 0.54
H H18 4 0.0170 0.6035 0.5663 0.46
H H19 4 0.0587 0.0264 0.8899 0.46
H H20 4 0.1745 0.1042 0.8906 0.46
H H21 4 0.1828 0.5602 0.4984 0.46
H H22 4 0.2009 0.1536 0.0794 0.46
H H23 4 0.3419 0.5998 0.6455 0.46
H H24 4 0.3746 0.1260 0.2266 0.46
C C25 4 0.0045 0.2052 0.7201 1.0
C C26 4 0.0216 0.2358 0.2843 1.0
C C27 4 0.0795 0.6665 0.2340 1.0
C C28 4 0.0930 0.0736 0.9261 0.46
C C29 4 0.1015 0.5829 0.9568 1.0
C C30 4 0.1195 0.7135 0.8657 1.0
C C31 4 0.1634 0.6639 0.9463 1.0
C C32 4 0.1815 0.5322 0.8834 1.0
C C33 4 0.1900 0.0532 0.0248 0.46
C C34 4 0.1980 0.0949 0.9270 0.54
C C35 4 0.1997 0.6568 0.3141 1.0
C C36 4 0.2215 0.7169 0.3824 1.0
C C37 4 0.2240 0.5226 0.5456 0.46
C C38 4 0.2370 0.1020 0.0920 0.46
C C39 4 0.2660 0.1130 0.1070 0.54
C C40 4 0.2740 0.0659 0.0248 0.54
C C41 4 0.2902 0.7026 0.0119 1.0
C C42 4 0.3180 0.5468 0.6329 0.46
C C43 4 0.3300 0.0860 0.1960 0.54
C C44 4 0.3353 0.7265 0.4724 1.0
C C45 4 0.3360 0.0860 0.1820 0.46
C C46 4 0.3590 0.5049 0.5384 0.54
C C47 4 0.3760 0.0090 0.2013 0.46
C C48 4 0.4130 0.0159 0.2058 0.54
C C49 4 0.4210 0.5305 0.6264 0.54
S S50 4 0.4991 0.0164 0.6810 1.0
N N51 4 0.3544 0.5691 0.8648 1.0
Cl Cl52 4 0.2971 0.1837 0.5164 1.0
Cl Cl53 4 0.4896 0.7274 0.7382 1.0
O O54 4 0.3564 0.0709 0.6915 1.0
O O55 4 0.4542 0.5516 0.1267 1.0
]
|
[0.293,0.133,0.216,0.389,0.307,0.342,0.44,0.436,0.293,0.472,0.215,0.233,0.438,0.369,0.374,0.268,0.461,0.364,0.286,0.589,1.0,0.347,0.295,0.21,0.21,0.203,0.199,0.198,0.187,0.181,0.176,0.163,0.157,0.157,0.154,0.143,0.142,0.136,0.135,0.135]
|
COD
|
2210025
|
C36H32CuN8O5
|
data_[Cu4H128C144N32O20]
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_12_12_1]
_cell_length_a [8.6150]
_cell_length_b [16.5760]
_cell_length_c [24.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH32C36N8O5]
_chemical_formula_sum '[Cu4 H128 C144 N32 O20]'
_cell_volume [3524.3593]
_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 0.0860 0.8050 0.1471 1.0
H H1 4 0.0002 0.6043 0.7233 1.0
H H2 4 0.0134 0.0935 0.1819 1.0
H H3 4 0.0285 0.3090 0.1365 1.0
H H4 4 0.0316 0.9495 0.4906 1.0
H H5 4 0.0369 0.7421 0.6616 1.0
H H6 4 0.0532 0.3638 0.4640 1.0
H H7 4 0.0620 0.2368 0.6472 1.0
H H8 4 0.0681 0.8288 0.4488 1.0
H H9 4 0.0689 0.3942 0.7270 1.0
H H10 4 0.0739 0.5165 0.5882 1.0
H H11 4 0.0891 0.0136 0.6329 1.0
H H12 4 0.0967 0.5529 0.0531 1.0
H H13 4 0.0991 0.2654 0.2628 1.0
H H14 4 0.1159 0.1826 0.9521 1.0
H H15 4 0.1171 0.3459 0.2686 1.0
H H16 4 0.1254 0.6862 0.7916 1.0
H H17 4 0.1449 0.7010 0.5452 1.0
H H18 4 0.1469 0.4590 0.8400 1.0
H H19 4 0.1542 0.5361 0.2306 1.0
H H20 4 0.1569 0.5970 0.4008 1.0
H H21 4 0.1635 0.4100 0.1797 1.0
H H22 4 0.1700 0.3243 0.8251 1.0
H H23 4 0.1727 0.0240 0.3349 1.0
H H24 4 0.1734 0.1740 0.3813 1.0
H H25 4 0.1903 0.8321 0.9677 1.0
H H26 4 0.1954 0.0287 0.9065 1.0
H H27 4 0.1970 0.9070 0.7694 1.0
H H28 4 0.2178 0.3427 0.9720 1.0
H H29 4 0.2264 0.8991 0.2516 1.0
H H30 4 0.2285 0.2057 0.1323 1.0
H H31 4 0.2305 0.2884 0.5155 1.0
H H32 4 0.2412 0.1202 0.0235 1.0
C C33 4 0.0065 0.4415 0.0443 1.0
C C34 4 0.0074 0.9752 0.1767 1.0
C C35 4 0.0146 0.8699 0.4313 1.0
C C36 4 0.0168 0.4216 0.6996 1.0
C C37 4 0.0203 0.4942 0.6173 1.0
C C38 4 0.0430 0.3583 0.1193 1.0
C C39 4 0.0450 0.1300 0.7472 1.0
C C40 4 0.0465 0.7972 0.6555 1.0
C C41 4 0.0571 0.1023 0.0696 1.0
C C42 4 0.0592 0.1652 0.9819 1.0
C C43 4 0.0618 0.4254 0.8452 1.0
C C44 4 0.0758 0.3457 0.8366 1.0
C C45 4 0.0802 0.9582 0.6380 1.0
C C46 4 0.0816 0.2023 0.6762 1.0
C C47 4 0.0845 0.5035 0.0704 1.0
C C48 4 0.0881 0.6452 0.2093 1.0
C C49 4 0.0942 0.6760 0.5165 1.0
C C50 4 0.0983 0.4537 0.6571 1.0
C C51 4 0.0989 0.3154 0.4536 1.0
C C52 4 0.0993 0.6141 0.4305 1.0
C C53 4 0.1231 0.4192 0.1453 1.0
C C54 4 0.1344 0.1278 0.0252 1.0
C C55 4 0.1355 0.0567 0.1148 1.0
C C56 4 0.1410 0.9655 0.0997 1.0
C C57 4 0.1417 0.0016 0.8793 1.0
C C58 4 0.1425 0.9297 0.7982 1.0
C C59 4 0.1439 0.4927 0.1213 1.0
C C60 4 0.1652 0.2117 0.4091 1.0
C C61 4 0.1751 0.6504 0.4732 1.0
C C62 4 0.1878 0.8287 0.6380 1.0
C C63 4 0.1962 0.1288 0.7332 1.0
C C64 4 0.1971 0.6432 0.1290 1.0
C C65 4 0.2049 0.9098 0.6292 1.0
C C66 4 0.2201 0.9700 0.8371 1.0
C C67 4 0.2258 0.5595 0.1524 1.0
C C68 4 0.2415 0.2080 0.4563 1.0
N N69 4 0.0276 0.6759 0.7900 1.0
N N70 4 0.0427 0.0521 0.1635 1.0
N N71 4 0.0636 0.9227 0.1380 1.0
N N72 4 0.0727 0.2796 0.4078 1.0
N N73 4 0.1159 0.6896 0.1629 1.0
N N74 4 0.1543 0.5715 0.2052 1.0
N N75 4 0.1985 0.2747 0.4838 1.0
N N76 4 0.2188 0.1745 0.6880 1.0
O O77 4 0.0168 0.6696 0.2492 1.0
O O78 4 0.0612 0.4542 0.2817 1.0
O O79 4 0.1536 0.3008 0.2789 1.0
O O80 4 0.2063 0.9389 0.0605 1.0
O O81 4 0.2480 0.3341 0.5851 1.0
]
|
[0.159,0.139,0.23,0.485,0.23,0.133,0.34,0.259,0.165,0.229,0.121,0.241,0.378,0.195,0.183,0.244,0.43,0.244,0.404,0.286,1.0,0.981,0.849,0.848,0.831,0.806,0.688,0.593,0.511,0.496,0.494,0.474,0.468,0.452,0.441,0.426,0.414,0.414,0.4,0.387]
|
COD
|
2212009
|
C7H14O6
|
data_[H56C28O24]
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_12_12_1]
_cell_length_a [6.5756]
_cell_length_b [11.0565]
_cell_length_c [11.6622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C7O6]
_chemical_formula_sum '[H56 C28 O24]'
_cell_volume [847.8783]
_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 0.0292 0.8795 0.2609 1.0
H H1 4 0.0416 0.6314 0.9578 1.0
H H2 4 0.0453 0.6578 0.5864 1.0
H H3 4 0.0660 0.3760 0.9550 1.0
H H4 4 0.0667 0.7731 0.9338 1.0
H H5 4 0.1140 0.0780 0.0790 1.0
H H6 4 0.1154 0.0627 0.7028 1.0
H H7 4 0.1390 0.3930 0.7570 1.0
H H8 4 0.1730 0.7848 0.4755 1.0
H H9 4 0.1860 0.2440 0.2200 1.0
H H10 4 0.2363 0.3101 0.4497 1.0
H H11 4 0.2388 0.0252 0.3898 1.0
H H12 4 0.2410 0.5250 0.6030 1.0
H H13 4 0.2488 0.7439 0.1684 1.0
C C14 4 0.0154 0.0891 0.8696 1.0
C C15 4 0.0617 0.1322 0.7486 1.0
C C16 4 0.0859 0.8109 0.3067 1.0
C C17 4 0.1247 0.6929 0.9195 1.0
C C18 4 0.1276 0.8550 0.4279 1.0
C C19 4 0.2079 0.0473 0.9313 1.0
C C20 4 0.2196 0.2331 0.7494 1.0
O O21 4 0.0579 0.4013 0.0257 1.0
O O22 4 0.0598 0.2144 0.1918 1.0
O O23 4 0.1278 0.4921 0.6330 1.0
O O24 4 0.1279 0.6701 0.7992 1.0
O O25 4 0.1396 0.3367 0.8077 1.0
O O26 4 0.1642 0.0121 0.0461 1.0
]
|
[0.246,0.197,0.32,0.281,0.544,0.437,0.438,0.559,0.289,0.939,0.243,0.326,0.864,0.318,0.621,0.313,0.551,0.474,0.531,0.467,1.0,0.391,0.362,0.36,0.326,0.325,0.312,0.304,0.299,0.284,0.284,0.273,0.252,0.234,0.228,0.227,0.226,0.215,0.203,0.201]
|
COD
|
2219955
|
C24H21N3O
|
data_[H42C48N6O2]
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 [9.0627]
_cell_length_b [10.7959]
_cell_length_c [11.6969]
_cell_angle_alpha [99.1571]
_cell_angle_beta [106.0935]
_cell_angle_gamma [113.7908]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C24N3O]
_chemical_formula_sum '[H42 C48 N6 O2]'
_cell_volume [957.1584]
_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 0.0031 0.1763 0.3621 1.0
H H1 2 0.0382 0.1885 0.9910 1.0
H H2 2 0.0518 0.5666 0.3693 1.0
H H3 2 0.0676 0.3383 0.8559 1.0
H H4 2 0.1124 0.0744 0.1797 1.0
H H5 2 0.1140 0.1411 0.8931 1.0
H H6 2 0.1687 0.7119 0.0694 1.0
H H7 2 0.1881 0.0271 0.0822 1.0
H H8 2 0.2224 0.5365 0.7905 1.0
H H9 2 0.2270 0.6957 0.2066 1.0
H H10 2 0.2338 0.4814 0.5608 1.0
H H11 2 0.2459 0.0273 0.5236 1.0
H H12 2 0.2535 0.3492 0.2402 1.0
H H13 2 0.2684 0.9290 0.8012 1.0
H H14 2 0.2773 0.3757 0.4807 1.0
H H15 2 0.3221 0.1967 0.7294 1.0
H H16 2 0.3634 0.3829 0.0823 1.0
H H17 2 0.3857 0.9316 0.1399 1.0
H H18 2 0.4307 0.3925 0.9036 1.0
H H19 2 0.4442 0.9152 0.2765 1.0
H H20 2 0.4596 0.7386 0.6118 1.0
C C21 2 0.0109 0.1468 0.9013 1.0
C C22 2 0.0130 0.5340 0.6657 1.0
C C23 2 0.0332 0.7595 0.1735 1.0
C C24 2 0.0417 0.7655 0.6705 1.0
C C25 2 0.0564 0.3820 0.3791 1.0
C C26 2 0.0820 0.8314 0.3095 1.0
C C27 2 0.1480 0.0038 0.1503 1.0
C C28 2 0.1756 0.5948 0.7608 1.0
C C29 2 0.1944 0.7545 0.1586 1.0
C C30 2 0.2034 0.8284 0.7667 1.0
C C31 2 0.2304 0.9766 0.3516 1.0
C C32 2 0.2374 0.4485 0.4781 1.0
C C33 2 0.2698 0.7422 0.8124 1.0
C C34 2 0.2959 0.0657 0.4678 1.0
C C35 2 0.3380 0.4405 0.2461 1.0
C C36 2 0.3455 0.9086 0.2080 1.0
C C37 2 0.4009 0.5588 0.3483 1.0
C C38 2 0.4035 0.4614 0.1535 1.0
C C39 2 0.4079 0.2873 0.7351 1.0
C C40 2 0.4316 0.2117 0.5199 1.0
C C41 2 0.4347 0.8046 0.9161 1.0
C C42 2 0.4622 0.7052 0.5326 1.0
C C43 2 0.4718 0.3052 0.6399 1.0
C C44 2 0.4719 0.4039 0.8376 1.0
N N45 2 0.2937 0.0143 0.2549 1.0
N N46 2 0.3616 0.5685 0.4546 1.0
N N47 2 0.4360 0.1484 0.9997 1.0
O O48 2 0.0084 0.7773 0.3760 1.0
]
|
[0.269,0.252,0.243,0.299,0.469,0.219,0.216,0.211,0.227,0.207,0.344,0.159,0.392,0.249,0.492,0.286,0.382,0.431,0.349,0.313,1.0,0.962,0.955,0.948,0.855,0.818,0.807,0.685,0.671,0.612,0.591,0.565,0.564,0.546,0.536,0.515,0.476,0.467,0.458,0.457]
|
COD
|
2018969
|
C17H11Cl2CuN3
|
data_[Cu4H44C68N12Cl8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8630]
_cell_length_b [7.7022]
_cell_length_c [16.8882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH11C17N3Cl2]
_chemical_formula_sum '[Cu4 H44 C68 N12 Cl8]'
_cell_volume [1480.1300]
_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 0.2868 0.0698 0.3847 1.0
H H1 4 0.0048 0.7350 0.5997 1.0
H H2 4 0.0644 0.1402 0.1871 1.0
H H3 4 0.0767 0.1254 0.0520 1.0
H H4 4 0.0791 0.6872 0.7812 1.0
H H5 4 0.1352 0.5951 0.1941 1.0
H H6 4 0.2798 0.5489 0.4711 1.0
H H7 4 0.3167 0.1213 0.7240 1.0
H H8 4 0.3343 0.6069 0.6135 1.0
H H9 4 0.4001 0.6523 0.3910 1.0
H H10 4 0.4602 0.2465 0.1740 1.0
H H11 4 0.4983 0.2306 0.3285 1.0
C C12 4 0.0113 0.2049 0.1447 1.0
C C13 4 0.0191 0.1968 0.0650 1.0
C C14 4 0.0592 0.7046 0.9973 1.0
C C15 4 0.0604 0.6979 0.0820 1.0
C C16 4 0.0751 0.6909 0.8366 1.0
C C17 4 0.1389 0.5982 0.1387 1.0
C C18 4 0.1420 0.6037 0.9722 1.0
C C19 4 0.2259 0.5037 0.0325 1.0
C C20 4 0.2275 0.0028 0.6157 1.0
C C21 4 0.3153 0.1064 0.6679 1.0
C C22 4 0.3491 0.6130 0.4961 1.0
C C23 4 0.3809 0.6481 0.5800 1.0
C C24 4 0.3937 0.1676 0.5544 1.0
C C25 4 0.3995 0.1867 0.6383 1.0
C C26 4 0.4204 0.6734 0.4487 1.0
C C27 4 0.4785 0.2353 0.5121 1.0
C C28 4 0.4813 0.7437 0.6141 1.0
N N29 4 0.1514 0.5974 0.8934 1.0
N N30 4 0.3065 0.0787 0.5038 1.0
N N31 4 0.4484 0.1979 0.4301 1.0
Cl Cl32 4 0.1778 0.1602 0.8423 1.0
Cl Cl33 4 0.3105 0.5351 0.7668 1.0
]
|
[0.311,0.326,0.566,0.326,0.283,0.119,0.544,0.539,0.176,0.485,0.831,0.497,0.244,0.597,0.745,0.121,0.485,0.573,0.606,0.738,1.0,0.831,0.635,0.504,0.491,0.402,0.364,0.356,0.333,0.328,0.272,0.257,0.251,0.241,0.234,0.234,0.23,0.221,0.219,0.212]
|
COD
|
2019944
|
C6H17N4O5P
|
data_[P2H34C12N8O10]
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_1]
_cell_length_a [9.3993]
_cell_length_b [4.8638]
_cell_length_c [13.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH17C6N4O5]
_chemical_formula_sum '[P2 H34 C12 N8 O10]'
_cell_volume [583.9511]
_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 0.2122 0.9894 0.0646 1.0
H H1 2 0.0110 0.6360 0.3750 1.0
H H2 2 0.0290 0.2210 0.2310 1.0
H H3 2 0.0310 0.0140 0.7930 1.0
H H4 2 0.0520 0.3540 0.4190 1.0
H H5 2 0.0790 0.9320 0.0586 1.0
H H6 2 0.1510 0.5690 0.6930 1.0
H H7 2 0.2190 0.7040 0.8140 1.0
H H8 2 0.2320 0.3650 0.0110 1.0
H H9 2 0.2340 0.6740 0.3180 1.0
H H10 2 0.2580 0.9620 0.6410 1.0
H H11 2 0.2910 0.1740 0.4050 1.0
H H12 2 0.2910 0.2480 0.2890 1.0
H H13 2 0.3860 0.9350 0.9080 1.0
H H14 2 0.4060 0.3610 0.3850 1.0
H H15 2 0.4260 0.2920 0.6530 1.0
H H16 2 0.4580 0.8140 0.2410 1.0
H H17 2 0.4820 0.6120 0.0890 1.0
C C18 2 0.0214 0.8645 0.7435 1.0
C C19 2 0.0615 0.4765 0.3635 1.0
C C20 2 0.1718 0.7499 0.7438 1.0
C C21 2 0.2229 0.5539 0.3730 1.0
C C22 2 0.2914 0.6903 0.4796 1.0
C C23 2 0.3887 0.0592 0.7699 1.0
N N24 2 0.2652 0.9509 0.7107 1.0
N N25 2 0.3101 0.3053 0.3633 1.0
N N26 2 0.4341 0.0181 0.8720 1.0
N N27 2 0.4703 0.2148 0.7227 1.0
O O28 2 0.2016 0.2338 0.9861 1.0
O O29 2 0.2346 0.9172 0.4940 1.0
O O30 2 0.2809 0.7508 0.0218 1.0
O O31 2 0.2849 0.0679 0.1747 1.0
O O32 2 0.3947 0.5712 0.5421 1.0
]
|
[0.309,0.465,0.41,0.444,0.636,0.252,0.233,0.44,0.44,0.23,0.23,0.874,0.909,0.679,0.71,0.895,0.307,0.349,0.31,0.639,1.0,0.853,0.853,0.831,0.568,0.453,0.445,0.426,0.419,0.361,0.358,0.354,0.307,0.306,0.304,0.304,0.289,0.288,0.263,0.262]
|
COD
|
2017226
|
C25H31N3O4
|
data_[H62C50N6O8]
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 [9.8189]
_cell_length_b [10.0499]
_cell_length_c [12.8130]
_cell_angle_alpha [68.7100]
_cell_angle_beta [72.5370]
_cell_angle_gamma [70.9820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H31C25N3O4]
_chemical_formula_sum '[H62 C50 N6 O8]'
_cell_volume [1089.8113]
_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 0.0074 0.4024 0.2050 1.0
H H1 2 0.0075 0.2095 0.9076 1.0
H H2 2 0.0095 0.2119 0.4528 1.0
H H3 2 0.0162 0.7452 0.2202 1.0
H H4 2 0.0259 0.5986 0.4088 1.0
H H5 2 0.0615 0.4866 0.7187 1.0
H H6 2 0.0695 0.9952 0.8099 1.0
H H7 2 0.0902 0.6169 0.9818 1.0
H H8 2 0.1006 0.4414 0.8416 1.0
H H9 2 0.1066 0.0654 0.5251 1.0
H H10 2 0.1089 0.8299 0.7093 1.0
H H11 2 0.1393 0.1561 0.0478 1.0
H H12 2 0.1395 0.7009 0.3662 1.0
H H13 2 0.1498 0.7763 0.1137 1.0
H H14 2 0.1827 0.1923 0.4343 1.0
H H15 2 0.1944 0.4585 0.0295 1.0
H H16 2 0.2253 0.1872 0.1213 1.0
H H17 2 0.2531 0.6036 0.9917 1.0
H H18 2 0.2628 0.0087 0.8711 1.0
H H19 2 0.2954 0.2454 0.5842 1.0
H H20 2 0.3123 0.0853 0.0392 1.0
H H21 2 0.3417 0.6748 0.6721 1.0
H H22 2 0.3420 0.9450 0.4852 1.0
H H23 2 0.3478 0.4850 0.5722 1.0
H H24 2 0.3575 0.3189 0.8980 1.0
H H25 2 0.3588 0.5953 0.4449 1.0
H H26 2 0.3854 0.2877 0.7289 1.0
H H27 2 0.4117 0.1661 0.4940 1.0
H H28 2 0.4612 0.3473 0.9591 1.0
H H29 2 0.4758 0.4135 0.8234 1.0
H H30 2 0.4969 0.8591 0.8317 1.0
C C31 2 0.0234 0.4938 0.7970 1.0
C C32 2 0.0626 0.7359 0.1431 1.0
C C33 2 0.1057 0.1410 0.4508 1.0
C C34 2 0.1080 0.5748 0.1477 1.0
C C35 2 0.1297 0.5981 0.4000 1.0
C C36 2 0.1647 0.9331 0.7940 1.0
C C37 2 0.1666 0.5624 0.0270 1.0
C C38 2 0.1881 0.8349 0.7347 1.0
C C39 2 0.2188 0.1139 0.0905 1.0
C C40 2 0.2235 0.4945 0.2191 1.0
C C41 2 0.2278 0.5081 0.3235 1.0
C C42 2 0.2621 0.9752 0.3468 1.0
C C43 2 0.2793 0.9412 0.8300 1.0
C C44 2 0.2908 0.9322 0.2499 1.0
C C45 2 0.3248 0.5065 0.4967 1.0
C C46 2 0.3257 0.7437 0.7120 1.0
C C47 2 0.3528 0.4095 0.3532 1.0
C C48 2 0.3629 0.9175 0.4175 1.0
C C49 2 0.3957 0.2376 0.5356 1.0
C C50 2 0.4178 0.8525 0.8071 1.0
C C51 2 0.4206 0.8329 0.2221 1.0
C C52 2 0.4404 0.7541 0.7482 1.0
C C53 2 0.4560 0.3298 0.8901 1.0
C C54 2 0.4763 0.2218 0.7088 1.0
C C55 2 0.4941 0.8196 0.3890 1.0
N N56 2 0.3381 0.3932 0.1874 1.0
N N57 2 0.4046 0.3837 0.4512 1.0
N N58 2 0.4187 0.3413 0.2705 1.0
O O59 2 0.1321 0.0740 0.3644 1.0
O O60 2 0.1701 0.5365 0.5095 1.0
O O61 2 0.1893 0.9883 0.1817 1.0
O O62 2 0.4380 0.8000 0.1245 1.0
]
|
[0.326,0.263,0.2,0.218,0.484,0.488,0.548,0.324,0.514,0.224,0.583,0.528,0.254,0.939,0.275,0.848,0.968,0.77,0.26,0.168,1.0,0.643,0.559,0.554,0.457,0.354,0.35,0.347,0.306,0.301,0.269,0.266,0.248,0.222,0.217,0.199,0.198,0.19,0.19,0.189]
|
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