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
|
2312346
|
C10H12K2N10O4
|
data_[K16H96C80N80O32]
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 [C2/c]
_cell_length_a [36.0070]
_cell_length_b [3.6670]
_cell_length_c [28.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH6C5N5O2]
_chemical_formula_sum '[K16 H96 C80 N80 O32]'
_cell_volume [2926.2208]
_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
[
K K0 8 0.0070 0.3580 0.0789 1.0
K K1 8 0.2400 0.9739 0.4282 1.0
H H2 8 0.0061 0.0201 0.6758 1.0
H H3 8 0.0251 0.0517 0.7397 1.0
H H4 8 0.0261 0.4575 0.3055 1.0
H H5 8 0.0534 0.0640 0.0409 1.0
H H6 8 0.0702 0.4909 0.3116 1.0
H H7 8 0.0729 0.8330 0.0962 1.0
H H8 8 0.1212 0.3762 0.0734 1.0
H H9 8 0.1399 0.2616 0.3889 1.0
H H10 8 0.1919 0.5690 0.6927 1.0
H H11 8 0.2031 0.4960 0.6131 1.0
H H12 8 0.2149 0.3535 0.2919 1.0
H H13 8 0.2180 0.1320 0.6045 1.0
C C14 8 0.0713 0.1813 0.7291 1.0
C C15 8 0.0814 0.2625 0.3806 1.0
C C16 8 0.0907 0.0108 0.9590 1.0
C C17 8 0.1165 0.3289 0.7027 1.0
C C18 8 0.1196 0.7290 0.5423 1.0
C C19 8 0.1396 0.0722 0.9897 1.0
C C20 8 0.1463 0.4274 0.8043 1.0
C C21 8 0.1524 0.4400 0.7605 1.0
C C22 8 0.1608 0.0392 0.4659 1.0
C C23 8 0.1734 0.4860 0.2043 1.0
N N24 8 0.0291 0.0711 0.7129 1.0
N N25 8 0.0562 0.4230 0.3259 1.0
N N26 8 0.0612 0.1563 0.4037 1.0
N N27 8 0.0733 0.2010 0.6839 1.0
N N28 8 0.0780 0.1410 0.9905 1.0
N N29 8 0.1038 0.2844 0.7871 1.0
N N30 8 0.1289 0.3798 0.6669 1.0
N N31 8 0.1293 0.2005 0.4078 1.0
N N32 8 0.1580 0.2333 0.0445 1.0
N N33 8 0.1881 0.4409 0.2614 1.0
O O34 8 0.0471 0.1525 0.5538 1.0
O O35 8 0.1761 0.4662 0.3600 1.0
O O36 8 0.2039 0.0182 0.4876 1.0
O O37 8 0.2236 0.2925 0.6351 1.0
]
|
[0.293,0.869,0.313,0.279,0.902,0.4,0.604,0.557,0.649,0.948,0.648,0.695,0.604,0.596,0.368,0.914,0.872,0.247,0.323,0.892,1.0,0.894,0.606,0.382,0.28,0.167,0.161,0.146,0.135,0.12,0.117,0.115,0.1,0.083,0.08,0.078,0.072,0.056,0.055,0.052]
|
COD
|
2104166
|
C4H4N2O2
|
data_[H16C16N8O8]
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 [6.2725]
_cell_length_b [10.8280]
_cell_length_c [7.2155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H2C2NO]
_chemical_formula_sum '[H16 C16 N8 O8]'
_cell_volume [490.0669]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0850 0.1420 0.7290 1.0
H H1 8 0.2018 0.0659 0.4997 1.0
C C2 8 0.0965 0.0115 0.5641 1.0
C C3 8 0.1971 0.6090 0.1068 1.0
N N4 8 0.2272 0.2019 0.1434 1.0
O O5 8 0.0297 0.0683 0.7308 1.0
]
|
[0.345,0.401,0.367,0.33,0.517,0.72,0.182,0.227,0.634,0.33,0.277,0.422,0.684,0.563,0.851,0.656,0.868,0.316,0.562,0.656,1.0,0.59,0.534,0.514,0.458,0.358,0.329,0.258,0.178,0.165,0.155,0.154,0.144,0.129,0.122,0.119,0.119,0.116,0.107,0.092]
|
COD
|
2219896
|
C52H54CdN4O12
|
data_[Cd4H216C208N16O48]
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 [12.9120]
_cell_length_b [23.3300]
_cell_length_c [18.1500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH54C52(NO3)4]
_chemical_formula_sum '[Cd4 H216 C208 N16 O48]'
_cell_volume [4714.3652]
_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 0.1442 0.7084 0.3200 1.0
H H1 4 0.0110 0.1033 0.7069 1.0
H H2 4 0.0130 0.1348 0.2890 1.0
H H3 4 0.0220 0.1995 0.3878 1.0
H H4 4 0.0245 0.1059 0.1645 1.0
H H5 4 0.0358 0.1217 0.5535 1.0
H H6 4 0.0419 0.0561 0.5378 1.0
H H7 4 0.0517 0.2446 0.6191 1.0
H H8 4 0.0597 0.1279 0.8819 1.0
H H9 4 0.0650 0.7499 0.4707 1.0
H H10 4 0.0880 0.6600 0.4340 1.0
H H11 4 0.1173 0.1394 0.1492 1.0
H H12 4 0.1182 0.2311 0.3744 1.0
H H13 4 0.1221 0.6056 0.6537 1.0
H H14 4 0.1281 0.5910 0.5714 1.0
H H15 4 0.1307 0.0323 0.0678 1.0
H H16 4 0.1469 0.2049 0.2574 1.0
H H17 4 0.1481 0.5853 0.9835 1.0
H H18 4 0.1519 0.5490 0.3569 1.0
H H19 4 0.1581 0.5532 0.0630 1.0
H H20 4 0.1591 0.0462 0.3358 1.0
H H21 4 0.1844 0.1425 0.2934 1.0
H H22 4 0.1980 0.6490 0.2170 1.0
H H23 4 0.2097 0.7242 0.1637 1.0
H H24 4 0.2273 0.0490 0.5675 1.0
H H25 4 0.2366 0.2399 0.1242 1.0
H H26 4 0.2381 0.1830 0.7882 1.0
H H27 4 0.2640 0.1406 0.9583 1.0
H H28 4 0.2747 0.0578 0.2059 1.0
H H29 4 0.2750 0.0030 0.7280 1.0
H H30 4 0.2886 0.1337 0.7001 1.0
H H31 4 0.2960 0.6439 0.4530 1.0
H H32 4 0.3068 0.6513 0.7138 1.0
H H33 4 0.3090 0.7289 0.5191 1.0
H H34 4 0.3171 0.5984 0.3237 1.0
H H35 4 0.3211 0.5885 0.6885 1.0
H H36 4 0.3235 0.1975 0.4463 1.0
H H37 4 0.3277 0.7405 0.2484 1.0
H H38 4 0.3335 0.6004 0.8643 1.0
H H39 4 0.3341 0.5887 0.0364 1.0
H H40 4 0.3353 0.5019 0.8719 1.0
H H41 4 0.3518 0.1979 0.0747 1.0
H H42 4 0.3766 0.1770 0.2964 1.0
H H43 4 0.3909 0.2175 0.9161 1.0
H H44 4 0.3979 0.5230 0.5317 1.0
H H45 4 0.4034 0.7459 0.4930 1.0
H H46 4 0.4085 0.6326 0.3083 1.0
H H47 4 0.4222 0.0639 0.6016 1.0
H H48 4 0.4469 0.6952 0.4155 1.0
H H49 4 0.4617 0.6329 0.4520 1.0
H H50 4 0.4641 0.1099 0.4030 1.0
H H51 4 0.4723 0.1406 0.5492 1.0
H H52 4 0.4765 0.0410 0.2570 1.0
H H53 4 0.4887 0.2213 0.2474 1.0
H H54 4 0.4895 0.1180 0.7426 1.0
C C55 4 0.0039 0.2290 0.0729 1.0
C C56 4 0.0053 0.0921 0.5100 1.0
C C57 4 0.0247 0.1752 0.9613 1.0
C C58 4 0.0542 0.5232 0.8101 1.0
C C59 4 0.0575 0.1435 0.1662 1.0
C C60 4 0.0576 0.5083 0.2105 1.0
C C61 4 0.0582 0.5823 0.8081 1.0
C C62 4 0.0780 0.2078 0.0354 1.0
C C63 4 0.0852 0.1938 0.3745 1.0
C C64 4 0.0950 0.1499 0.9314 1.0
C C65 4 0.1167 0.1667 0.2562 1.0
C C66 4 0.1288 0.5876 0.0286 1.0
C C67 4 0.1506 0.6190 0.6165 1.0
C C68 4 0.1580 0.5151 0.4466 1.0
C C69 4 0.1584 0.1133 0.4807 1.0
C C70 4 0.1592 0.0064 0.3339 1.0
C C71 4 0.1606 0.6759 0.8227 1.0
C C72 4 0.1618 0.6109 0.8277 1.0
C C73 4 0.1839 0.1571 0.4444 1.0
C C74 4 0.2000 0.2167 0.0760 1.0
C C75 4 0.2118 0.0262 0.0876 1.0
C C76 4 0.2166 0.1585 0.9766 1.0
C C77 4 0.2465 0.0784 0.5419 1.0
C C78 4 0.2495 0.0017 0.0344 1.0
C C79 4 0.2633 0.5809 0.8509 1.0
C C80 4 0.2649 0.5222 0.8552 1.0
C C81 4 0.2694 0.1917 0.0464 1.0
C C82 4 0.2832 0.7088 0.2110 1.0
C C83 4 0.2835 0.6254 0.6661 1.0
C C84 4 0.2982 0.0410 0.1702 1.0
C C85 4 0.3034 0.1673 0.4702 1.0
C C86 4 0.3038 0.6434 0.1104 1.0
C C87 4 0.3180 0.1769 0.8043 1.0
C C88 4 0.3465 0.6366 0.3232 1.0
C C89 4 0.3487 0.1474 0.7527 1.0
C C90 4 0.3570 0.6827 0.1766 1.0
C C91 4 0.3622 0.0884 0.5634 1.0
C C92 4 0.3701 0.6155 0.0801 1.0
C C93 4 0.3710 0.7140 0.5092 1.0
C C94 4 0.3728 0.5070 0.5670 1.0
C C95 4 0.3921 0.1330 0.5308 1.0
C C96 4 0.4037 0.6604 0.4124 1.0
C C97 4 0.4107 0.1970 0.8810 1.0
C C98 4 0.4140 0.0032 0.8212 1.0
C C99 4 0.4199 0.0313 0.2010 1.0
C C100 4 0.4424 0.6576 0.6440 1.0
C C101 4 0.4565 0.0072 0.1484 1.0
C C102 4 0.4575 0.1679 0.3201 1.0
C C103 4 0.4694 0.6886 0.5910 1.0
C C104 4 0.4695 0.1377 0.7782 1.0
C C105 4 0.4747 0.6944 0.2090 1.0
C C106 4 0.4903 0.6284 0.1163 1.0
N N107 4 0.0324 0.1687 0.2885 1.0
N N108 4 0.0388 0.6817 0.3942 1.0
N N109 4 0.2521 0.6679 0.2587 1.0
N N110 4 0.3170 0.6731 0.4386 1.0
O O111 4 0.0387 0.1043 0.4519 1.0
O O112 4 0.0565 0.0018 0.9114 1.0
O O113 4 0.0634 0.7011 0.8006 1.0
O O114 4 0.0788 0.5564 0.2453 1.0
O O115 4 0.0981 0.6717 0.5812 1.0
O O116 4 0.1267 0.0172 0.6893 1.0
O O117 4 0.1818 0.6339 0.0774 1.0
O O118 4 0.2008 0.5506 0.4115 1.0
O O119 4 0.2550 0.7014 0.8414 1.0
O O120 4 0.3213 0.6477 0.6107 1.0
O O121 4 0.3448 0.5076 0.2400 1.0
O O122 4 0.3812 0.0205 0.8692 1.0
]
|
[0.382,0.319,0.168,0.154,0.149,0.451,0.328,0.202,0.157,0.182,0.62,0.384,0.368,0.49,0.307,0.655,0.311,0.355,0.561,0.231,1.0,0.646,0.538,0.458,0.394,0.367,0.33,0.33,0.311,0.24,0.219,0.208,0.204,0.201,0.2,0.192,0.183,0.176,0.173,0.163]
|
COD
|
2018282
|
ScTe
|
data_[Sc4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0969]
_cell_length_b [4.0969]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScTe]
_chemical_formula_sum '[Sc4 Te4]'
_cell_volume [197.7171]
_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
[
Sc Sc0 4 0.3333 0.6667 0.6183 1.0
Te Te1 2 0.0000 0.0000 0.0000 1.0
Te Te2 2 0.3333 0.6667 0.2500 1.0
]
|
[0.491,0.599,0.802,0.903,0.315,0.291,0.356,0.528,0.593,0.579,0.744,0.465,0.618,0.796,0.93,0.694,0.951,0.83,0.969,0.818,1.0,0.918,0.612,0.503,0.463,0.405,0.4,0.388,0.298,0.272,0.265,0.262,0.235,0.221,0.189,0.17,0.169,0.166,0.164,0.159]
|
COD
|
2226171
|
C46H43ClMn2N6O14
|
data_[Mn4H86C92N12Cl2O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.7184]
_cell_length_b [13.8723]
_cell_length_c [15.0885]
_cell_angle_alpha [100.2680]
_cell_angle_beta [94.0300]
_cell_angle_gamma [115.8260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2H43C46N6ClO14]
_chemical_formula_sum '[Mn4 H86 C92 N12 Cl2 O28]'
_cell_volume [2324.7305]
_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 0.3698 0.8953 0.1507 1.0
Mn Mn1 2 0.4311 0.1535 0.2301 1.0
H H2 2 0.0052 0.6199 0.0999 1.0
H H3 2 0.0064 0.4485 0.6602 1.0
H H4 2 0.0121 0.1442 0.6771 1.0
H H5 2 0.0234 0.0889 0.0279 1.0
H H6 2 0.0358 0.9543 0.8426 1.0
H H7 2 0.0601 0.7673 0.8588 1.0
H H8 2 0.0640 0.4996 0.3902 1.0
H H9 2 0.0710 0.3212 0.7785 1.0
H H10 2 0.0747 0.9540 0.5752 1.0
H H11 2 0.1011 0.5577 0.9910 1.0
H H12 2 0.1038 0.5429 0.3007 1.0
H H13 2 0.1059 0.1954 0.1073 1.0
H H14 2 0.1120 0.0600 0.7367 1.0
H H15 2 0.1138 0.6790 0.4513 1.0
H H16 2 0.1310 0.6806 0.7469 1.0
H H17 2 0.1430 0.0614 0.4700 1.0
H H18 2 0.1486 0.1769 0.0112 1.0
H H19 2 0.1513 0.8191 0.3408 1.0
H H20 2 0.1860 0.9357 0.9537 1.0
H H21 2 0.1958 0.8977 0.6495 1.0
H H22 2 0.2263 0.6805 0.6143 1.0
H H23 2 0.2341 0.5029 0.1235 1.0
H H24 2 0.2361 0.4398 0.2536 1.0
H H25 2 0.2391 0.5988 0.6720 1.0
H H26 2 0.2567 0.4338 0.7537 1.0
H H27 2 0.2582 0.2037 0.4174 1.0
H H28 2 0.2713 0.3307 0.3397 1.0
H H29 2 0.2818 0.7550 0.3559 1.0
H H30 2 0.2899 0.3014 0.6450 1.0
H H31 2 0.3172 0.2961 0.8901 1.0
H H32 2 0.3211 0.4513 0.0030 1.0
H H33 2 0.3318 0.6451 0.4031 1.0
H H34 2 0.3323 0.6482 0.6062 1.0
H H35 2 0.3678 0.6075 0.8480 1.0
H H36 2 0.3761 0.0909 0.0066 1.0
H H37 2 0.3793 0.2112 0.7130 1.0
H H38 2 0.3848 0.9421 0.6159 1.0
H H39 2 0.3920 0.4211 0.5557 1.0
H H40 2 0.4210 0.5548 0.4700 1.0
H H41 2 0.4331 0.4122 0.9081 1.0
H H42 2 0.4408 0.3006 0.8696 1.0
H H43 2 0.4500 0.0410 0.5047 1.0
H H44 2 0.4560 0.7548 0.9400 1.0
C C45 2 0.0058 0.0108 0.1813 1.0
C C46 2 0.0195 0.8980 0.2794 1.0
C C47 2 0.0395 0.0520 0.7556 1.0
C C48 2 0.0703 0.4277 0.8884 1.0
C C49 2 0.0717 0.5557 0.3563 1.0
C C50 2 0.1054 0.1402 0.0565 1.0
C C51 2 0.1105 0.0228 0.1532 1.0
C C52 2 0.1160 0.3924 0.8175 1.0
C C53 2 0.1272 0.9079 0.2519 1.0
C C54 2 0.1342 0.5327 0.9430 1.0
C C55 2 0.1413 0.8019 0.8528 1.0
C C56 2 0.1522 0.9736 0.5616 1.0
C C57 2 0.1759 0.9730 0.1888 1.0
C C58 2 0.1829 0.8511 0.2921 1.0
C C59 2 0.1833 0.7497 0.7865 1.0
C C60 2 0.1919 0.0360 0.4984 1.0
C C61 2 0.2160 0.9019 0.9088 1.0
C C62 2 0.2237 0.9395 0.6051 1.0
C C63 2 0.2250 0.4588 0.8027 1.0
C C64 2 0.2450 0.6014 0.9289 1.0
C C65 2 0.2704 0.4567 0.1289 1.0
C C66 2 0.2720 0.4192 0.2055 1.0
C C67 2 0.2826 0.6635 0.6477 1.0
C C68 2 0.2905 0.5623 0.8582 1.0
C C69 2 0.3006 0.8000 0.7799 1.0
C C70 2 0.3037 0.0616 0.4763 1.0
C C71 2 0.3085 0.3055 0.2952 1.0
C C72 2 0.3099 0.7115 0.9918 1.0
C C73 2 0.3230 0.4265 0.0576 1.0
C C74 2 0.3251 0.3508 0.2163 1.0
C C75 2 0.3351 0.9651 0.5852 1.0
C C76 2 0.3370 0.9562 0.9012 1.0
C C77 2 0.3494 0.1208 0.4046 1.0
C C78 2 0.3673 0.3130 0.6359 1.0
C C79 2 0.3739 0.0248 0.5200 1.0
C C80 2 0.3771 0.3615 0.0659 1.0
C C81 2 0.3802 0.9029 0.8361 1.0
C C82 2 0.3833 0.3234 0.1464 1.0
C C83 2 0.4032 0.3346 0.9102 1.0
C C84 2 0.4082 0.6553 0.3924 1.0
C C85 2 0.4103 0.0632 0.9611 1.0
C C86 2 0.4151 0.7819 0.2892 1.0
C C87 2 0.4205 0.2596 0.6762 1.0
C C88 2 0.4273 0.3830 0.5825 1.0
C C89 2 0.4614 0.6021 0.4321 1.0
C C90 2 0.4667 0.7237 0.3367 1.0
N N91 2 0.2727 0.8410 0.2660 1.0
N N92 2 0.3060 0.1885 0.3847 1.0
N N93 2 0.3164 0.7859 0.3129 1.0
N N94 2 0.3403 0.2330 0.3102 1.0
N N95 2 0.4219 0.7760 0.9828 1.0
N N96 2 0.4807 0.8772 0.0441 1.0
Cl Cl97 2 0.1012 0.3242 0.4903 1.0
O O98 2 0.0073 0.6796 0.5467 1.0
O O99 2 0.0978 0.3159 0.5822 1.0
O O100 2 0.1149 0.2344 0.4405 1.0
O O101 2 0.1488 0.6610 0.4113 1.0
O O102 2 0.1612 0.0809 0.0900 1.0
O O103 2 0.1981 0.4235 0.4838 1.0
O O104 2 0.2622 0.7432 0.0522 1.0
O O105 2 0.2794 0.9918 0.1643 1.0
O O106 2 0.3558 0.7554 0.7214 1.0
O O107 2 0.4244 0.1083 0.3623 1.0
O O108 2 0.4299 0.3273 0.0008 1.0
O O109 2 0.4385 0.2623 0.1509 1.0
O O110 2 0.4624 0.8275 0.2288 1.0
O O111 2 0.4933 0.9436 0.8281 1.0
]
|
[0.282,0.229,0.285,0.288,0.314,0.118,0.286,0.312,0.217,0.087,0.172,0.354,0.108,0.185,0.516,0.286,0.26,0.306,0.42,0.25,1.0,0.813,0.809,0.692,0.542,0.542,0.511,0.485,0.481,0.315,0.307,0.304,0.298,0.296,0.294,0.272,0.268,0.266,0.249,0.249]
|
COD
|
2223582
|
C12H14K2N2O8
|
data_[K4H20C24N4O16]
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 [3.6769]
_cell_length_b [8.2042]
_cell_length_c [26.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH5C6NO4]
_chemical_formula_sum '[K4 H20 C24 N4 O16]'
_cell_volume [792.0925]
_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 0.0623 0.7280 0.2229 1.0
H H1 4 0.0862 0.2032 0.6137 1.0
H H2 4 0.1106 0.7490 0.9707 1.0
H H3 4 0.4648 0.6625 0.6208 1.0
H H4 4 0.4720 0.0390 0.3680 1.0
H H5 4 0.4990 0.0460 0.6748 1.0
C C6 4 0.0084 0.1669 0.0486 1.0
C C7 4 0.0650 0.0168 0.0269 1.0
C C8 4 0.1256 0.1938 0.0984 1.0
C C9 4 0.3019 0.0704 0.1264 1.0
C C10 4 0.3473 0.5766 0.6021 1.0
C C11 4 0.4418 0.0960 0.1810 1.0
N N12 4 0.2341 0.6053 0.5533 1.0
O O13 4 0.4091 0.2368 0.1993 1.0
O O14 4 0.4216 0.0238 0.7958 1.0
O O15 4 0.4507 0.0466 0.3366 1.0
O O16 4 0.4630 0.5661 0.0504 1.0
]
|
[0.276,0.312,0.363,0.302,0.362,0.458,0.418,0.475,0.365,0.521,0.374,0.302,0.252,0.461,0.466,0.673,0.496,0.551,0.58,0.49,1.0,0.907,0.855,0.784,0.663,0.647,0.621,0.538,0.506,0.449,0.445,0.441,0.439,0.413,0.411,0.387,0.38,0.373,0.353,0.346]
|
COD
|
2014752
|
C11H16O5
|
data_[H128C88O40]
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 [Pbca]
_cell_length_a [7.8896]
_cell_length_b [12.7281]
_cell_length_c [21.8425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C11O5]
_chemical_formula_sum '[H128 C88 O40]'
_cell_volume [2193.4155]
_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 0.0087 0.5081 0.7278 1.0
H H1 8 0.0612 0.5867 0.4367 1.0
H H2 8 0.0750 0.1211 0.1624 1.0
H H3 8 0.0872 0.2037 0.5402 1.0
H H4 8 0.0873 0.1948 0.4065 1.0
H H5 8 0.1055 0.6621 0.0935 1.0
H H6 8 0.1186 0.5136 0.9446 1.0
H H7 8 0.1683 0.0451 0.1173 1.0
H H8 8 0.1786 0.5903 0.3789 1.0
H H9 8 0.1812 0.1989 0.6372 1.0
H H10 8 0.1885 0.5439 0.7051 1.0
H H11 8 0.1986 0.6943 0.9918 1.0
H H12 8 0.2054 0.0939 0.6003 1.0
H H13 8 0.2477 0.1798 0.8585 1.0
H H14 8 0.2479 0.0698 0.8245 1.0
H H15 8 0.2492 0.5335 0.9974 1.0
C C16 8 0.0033 0.1343 0.8308 1.0
C C17 8 0.0033 0.7271 0.7115 1.0
C C18 8 0.0214 0.7062 0.1132 1.0
C C19 8 0.0683 0.0529 0.1427 1.0
C C20 8 0.0723 0.5320 0.6924 1.0
C C21 8 0.0729 0.6770 0.6092 1.0
C C22 8 0.0880 0.5514 0.3986 1.0
C C23 8 0.1497 0.0601 0.9126 1.0
C C24 8 0.1860 0.1147 0.8526 1.0
C C25 8 0.2074 0.5604 0.9587 1.0
C C26 8 0.2373 0.1674 0.6022 1.0
O O27 8 0.0005 0.2276 0.7338 1.0
O O28 8 0.0111 0.6828 0.1780 1.0
O O29 8 0.0125 0.1223 0.9393 1.0
O O30 8 0.1379 0.6612 0.9681 1.0
O O31 8 0.1859 0.2189 0.5479 1.0
]
|
[0.25,0.266,0.274,0.398,0.269,0.422,0.529,0.415,0.511,0.56,0.422,0.413,0.362,0.295,0.325,0.523,0.478,0.484,0.382,0.309,1.0,0.996,0.568,0.503,0.409,0.354,0.327,0.323,0.318,0.314,0.286,0.27,0.267,0.258,0.244,0.238,0.233,0.228,0.227,0.225]
|
COD
|
2224869
|
C25H19N3
|
data_[H152C200N24]
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 [Pbca]
_cell_length_a [10.9610]
_cell_length_b [16.8078]
_cell_length_c [21.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H19C25N3]
_chemical_formula_sum '[H152 C200 N24]'
_cell_volume [3926.2792]
_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 0.0241 0.6207 0.3045 1.0
H H1 8 0.0287 0.2006 0.8490 1.0
H H2 8 0.0538 0.0851 0.2905 1.0
H H3 8 0.0602 0.0700 0.4330 1.0
H H4 8 0.0660 0.0752 0.1052 1.0
H H5 8 0.0798 0.0639 0.9285 1.0
H H6 8 0.0829 0.1166 0.9892 1.0
H H7 8 0.1136 0.0257 0.9933 1.0
H H8 8 0.1214 0.6835 0.4458 1.0
H H9 8 0.1296 0.2068 0.5816 1.0
H H10 8 0.1304 0.7119 0.1562 1.0
H H11 8 0.1579 0.5946 0.0426 1.0
H H12 8 0.1608 0.0993 0.7958 1.0
H H13 8 0.1792 0.7335 0.5407 1.0
H H14 8 0.1940 0.7293 0.8346 1.0
H H15 8 0.2226 0.0042 0.2966 1.0
H H16 8 0.2350 0.5062 0.6101 1.0
H H17 8 0.2414 0.6977 0.2483 1.0
H H18 8 0.2478 0.1027 0.3919 1.0
C C19 8 0.0156 0.7056 0.6880 1.0
C C20 8 0.0156 0.1590 0.7594 1.0
C C21 8 0.0164 0.6172 0.8469 1.0
C C22 8 0.0441 0.0879 0.1977 1.0
C C23 8 0.0500 0.6158 0.9648 1.0
C C24 8 0.0528 0.6667 0.7964 1.0
C C25 8 0.0738 0.1344 0.5120 1.0
C C26 8 0.0904 0.0668 0.2538 1.0
C C27 8 0.0978 0.0608 0.1441 1.0
C C28 8 0.1101 0.7422 0.1912 1.0
C C29 8 0.1115 0.1040 0.4552 1.0
C C30 8 0.1149 0.1057 0.7594 1.0
C C31 8 0.1203 0.0726 0.9679 1.0
C C32 8 0.1446 0.0633 0.7071 1.0
C C33 8 0.1493 0.7226 0.7979 1.0
C C34 8 0.1524 0.5993 0.9992 1.0
C C35 8 0.1528 0.1844 0.5435 1.0
C C36 8 0.1771 0.7337 0.2467 1.0
C C37 8 0.1918 0.0182 0.2575 1.0
C C38 8 0.1976 0.6712 0.4624 1.0
C C39 8 0.1993 0.0120 0.1470 1.0
C C40 8 0.2248 0.1231 0.4307 1.0
C C41 8 0.2326 0.7011 0.5184 1.0
C C42 8 0.2463 0.5909 0.9562 1.0
C C43 8 0.2482 0.5098 0.7039 1.0
N N44 8 0.0760 0.0680 0.6534 1.0
N N45 8 0.0863 0.6175 0.9038 1.0
N N46 8 0.2086 0.6012 0.8979 1.0
]
|
[0.185,0.252,0.253,0.206,0.269,0.235,0.126,0.297,0.268,0.218,0.202,0.288,0.256,0.355,0.237,0.116,0.271,0.311,0.203,0.374,1.0,0.986,0.646,0.535,0.5,0.441,0.411,0.361,0.344,0.336,0.285,0.268,0.266,0.236,0.234,0.21,0.195,0.181,0.17,0.154]
|
COD
|
2021595
|
C40H32Cd2N4O14
|
data_[Cd16H224C320N32O96]
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 [C2/c]
_cell_length_a [25.8530]
_cell_length_b [18.5940]
_cell_length_c [17.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH14C20(NO3)2]
_chemical_formula_sum '[Cd16 H224 C320 N32 O96]'
_cell_volume [7886.3117]
_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
[
Cd Cd0 8 0.1043 0.0025 0.9657 1.0
Cd Cd1 8 0.1499 0.0020 0.6827 1.0
H H2 8 0.0026 0.0399 0.0385 0.49
H H3 8 0.0037 0.0356 0.6150 0.51
H H4 8 0.0068 0.0294 0.1159 0.49
H H5 8 0.0148 0.0089 0.0622 0.51
H H6 8 0.0290 0.3772 0.5856 1.0
H H7 8 0.0347 0.0214 0.2859 0.536
H H8 8 0.0391 0.0531 0.7933 0.464
H H9 8 0.0422 0.4364 0.3754 1.0
H H10 8 0.0541 0.3673 0.0601 1.0
H H11 8 0.0597 0.2433 0.2569 1.0
H H12 8 0.0717 0.2656 0.9917 1.0
H H13 8 0.0772 0.1431 0.1878 1.0
H H14 8 0.0947 0.4362 0.8256 1.0
H H15 8 0.1103 0.1782 0.6772 1.0
H H16 8 0.1162 0.2942 0.7326 1.0
H H17 8 0.1204 0.4612 0.2154 1.0
H H18 8 0.1254 0.2601 0.4674 1.0
H H19 8 0.1327 0.3765 0.5232 1.0
H H20 8 0.1401 0.4761 0.0672 1.0
H H21 8 0.1650 0.1177 0.8437 1.0
H H22 8 0.1670 0.2385 0.8989 0.786
H H23 8 0.1742 0.3137 0.0106 0.786
H H24 8 0.1746 0.0931 0.3644 1.0
H H25 8 0.1809 0.1646 0.9624 0.214
H H26 8 0.1838 0.4528 0.8227 1.0
H H27 8 0.1844 0.3342 0.1589 1.0
H H28 8 0.1868 0.2429 0.0716 0.214
H H29 8 0.2221 0.1462 0.1726 1.0
H H30 8 0.2248 0.4212 0.2695 1.0
H H31 8 0.2292 0.4931 0.0654 1.0
H H32 8 0.2373 0.3149 0.3792 1.0
H H33 8 0.2381 0.1251 0.4955 1.0
H H34 8 0.2399 0.2631 0.7206 1.0
C C35 8 0.2006 0.2433 0.9401 0.786
C C36 8 0.2049 0.2878 0.0061 0.786
C C37 8 0.0106 0.4645 0.3690 1.0
C C38 8 0.0130 0.4672 0.9019 1.0
C C39 8 0.0320 0.4243 0.6081 1.0
C C40 8 0.0401 0.4393 0.1738 1.0
C C41 8 0.0554 0.3147 0.1647 1.0
C C42 8 0.0589 0.3216 0.0862 1.0
C C43 8 0.0622 0.2480 0.2030 1.0
C C44 8 0.0677 0.0080 0.2763 0.536
C C45 8 0.0695 0.2611 0.0457 1.0
C C46 8 0.0708 0.0375 0.7810 0.464
C C47 8 0.0727 0.1887 0.1618 1.0
C C48 8 0.0769 0.1943 0.0832 1.0
C C49 8 0.0817 0.4521 0.6519 1.0
C C50 8 0.0861 0.4798 0.1852 1.0
C C51 8 0.0885 0.1299 0.0388 1.0
C C52 8 0.1104 0.4550 0.9466 1.0
C C53 8 0.1128 0.1340 0.5312 1.0
C C54 8 0.1146 0.2184 0.6456 1.0
C C55 8 0.1173 0.2081 0.5674 1.0
C C56 8 0.1182 0.2871 0.6787 1.0
C C57 8 0.1224 0.4479 0.8742 1.0
C C58 8 0.1238 0.2670 0.5215 1.0
C C59 8 0.1246 0.3447 0.6317 1.0
C C60 8 0.1278 0.3361 0.5542 1.0
C C61 8 0.1492 0.4716 0.0177 1.0
C C62 8 0.1751 0.4578 0.8725 1.0
C C63 8 0.1911 0.1177 0.3295 1.0
C C64 8 0.1975 0.1190 0.8286 1.0
C C65 8 0.2019 0.4816 0.0164 1.0
C C66 8 0.2089 0.1996 0.9772 0.214
C C67 8 0.2129 0.2455 0.0426 0.214
C C68 8 0.2152 0.4749 0.9437 1.0
C C69 8 0.2173 0.1470 0.2253 1.0
C C70 8 0.2198 0.3542 0.1721 1.0
C C71 8 0.2275 0.0147 0.0564 1.0
C C72 8 0.2352 0.2145 0.4261 1.0
C C73 8 0.2382 0.1969 0.2835 1.0
C C74 8 0.2422 0.4020 0.2324 1.0
C C75 8 0.2424 0.2887 0.4284 1.0
C C76 8 0.2428 0.1758 0.4974 1.0
C C77 8 0.2457 0.2054 0.9343 1.0
N N78 8 0.1878 0.0975 0.2545 1.0
N N79 8 0.2059 0.0817 0.7682 1.0
N N80 8 0.2214 0.1782 0.3499 1.0
N N81 8 0.2412 0.1592 0.8662 1.0
O O82 8 0.0100 0.0088 0.9234 0.51
O O83 8 0.0148 0.0295 0.4301 0.49
O O84 8 0.0447 0.3715 0.2092 1.0
O O85 8 0.0587 0.4212 0.9350 0.45
O O86 8 0.0599 0.4501 0.9643 0.55
O O87 8 0.0694 0.0100 0.2046 0.536
O O88 8 0.0725 0.0483 0.7105 0.464
O O89 8 0.0889 0.1337 0.9666 1.0
O O90 8 0.0968 0.0706 0.0764 1.0
O O91 8 0.1048 0.0095 0.8348 1.0
O O92 8 0.1093 0.0811 0.5757 1.0
O O93 8 0.1113 0.1256 0.4584 1.0
O O94 8 0.1289 0.4140 0.6651 1.0
O O95 8 0.1929 0.0113 0.9873 1.0
O O96 8 0.2184 0.0093 0.1238 1.0
]
|
[0.74,0.661,0.358,0.606,0.524,0.49,0.516,0.573,0.51,0.404,0.305,0.831,0.682,0.949,0.647,0.397,0.943,0.247,0.738,0.694,1.0,0.885,0.791,0.778,0.776,0.772,0.757,0.749,0.721,0.72,0.702,0.691,0.643,0.61,0.603,0.601,0.591,0.589,0.582,0.569]
|
COD
|
2209910
|
C14H11Cl2NO4
|
data_[H44C56N4Cl8O16]
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 [8.3340]
_cell_length_b [10.7780]
_cell_length_c [16.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N(ClO2)2]
_chemical_formula_sum '[H44 C56 N4 Cl8 O16]'
_cell_volume [1431.8746]
_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 0.0393 0.7319 0.3663 1.0
H H1 4 0.0916 0.2121 0.4095 1.0
H H2 4 0.1104 0.0727 0.4374 1.0
H H3 4 0.1775 0.6855 0.0448 1.0
H H4 4 0.1778 0.0136 0.7179 1.0
H H5 4 0.2004 0.7027 0.2575 1.0
H H6 4 0.2030 0.1225 0.3730 1.0
H H7 4 0.3299 0.1034 0.9328 1.0
H H8 4 0.3928 0.5908 0.0039 1.0
H H9 4 0.4596 0.5117 0.6134 1.0
H H10 4 0.4825 0.7414 0.3832 1.0
C C11 4 0.0090 0.0457 0.1502 1.0
C C12 4 0.0528 0.6586 0.3392 1.0
C C13 4 0.1191 0.0093 0.0994 1.0
C C14 4 0.1295 0.5223 0.2568 1.0
C C15 4 0.1429 0.6419 0.2783 1.0
C C16 4 0.1666 0.1428 0.4218 1.0
C C17 4 0.2774 0.7273 0.0500 1.0
C C18 4 0.2991 0.6551 0.5829 1.0
C C19 4 0.3007 0.1582 0.5700 1.0
C C20 4 0.4053 0.6713 0.0248 1.0
C C21 4 0.4285 0.1462 0.9366 1.0
C C22 4 0.4457 0.5910 0.5904 1.0
C C23 4 0.4484 0.2351 0.4692 1.0
C C24 4 0.4514 0.2001 0.6399 1.0
N N25 4 0.3113 0.1750 0.4913 1.0
Cl Cl26 4 0.3901 0.2281 0.2218 1.0
Cl Cl27 4 0.4259 0.5686 0.8209 1.0
O O28 4 0.0360 0.0401 0.7991 1.0
O O29 4 0.1589 0.0765 0.0500 1.0
O O30 4 0.1731 0.6091 0.6161 1.0
O O31 4 0.1812 0.1101 0.5867 1.0
]
|
[0.264,0.22,0.265,0.306,0.22,0.196,0.372,0.319,0.304,0.318,0.307,0.281,0.377,0.508,0.34,0.355,0.285,0.36,0.244,0.467,1.0,0.829,0.781,0.769,0.695,0.493,0.48,0.436,0.38,0.339,0.315,0.313,0.313,0.302,0.289,0.282,0.263,0.247,0.243,0.242]
|
COD
|
2237638
|
C20H21IO
|
data_[H84C80I4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.4082]
_cell_length_b [12.5230]
_cell_length_c [14.0070]
_cell_angle_alpha [73.3060]
_cell_angle_beta [71.6460]
_cell_angle_gamma [64.9450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C20IO]
_chemical_formula_sum '[H84 C80 I4 O4]'
_cell_volume [1692.7987]
_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 0.0001 0.5360 0.6187 1.0
H H1 2 0.0061 0.9517 0.6437 1.0
H H2 2 0.0117 0.9244 0.9419 1.0
H H3 2 0.0294 0.2717 0.3721 1.0
H H4 2 0.0471 0.9210 0.3230 1.0
H H5 2 0.0479 0.1694 0.7314 1.0
H H6 2 0.0671 0.6783 0.1104 1.0
H H7 2 0.0736 0.4969 0.0905 1.0
H H8 2 0.0762 0.8486 0.7937 1.0
H H9 2 0.1067 0.8244 0.5082 1.0
H H10 2 0.1383 0.1320 0.8122 1.0
H H11 2 0.1619 0.4411 0.4891 1.0
H H12 2 0.1717 0.5204 0.8027 1.0
H H13 2 0.1757 0.0918 0.2411 1.0
H H14 2 0.1863 0.6800 0.2172 1.0
H H15 2 0.2004 0.3174 0.1777 1.0
H H16 2 0.2005 0.7696 0.8953 1.0
H H17 2 0.2084 0.1651 0.6089 1.0
H H18 2 0.2252 0.9533 0.0270 1.0
H H19 2 0.2300 0.9663 0.3150 1.0
H H20 2 0.2389 0.6191 0.7612 1.0
H H21 2 0.2639 0.8610 0.1875 1.0
H H22 2 0.2704 0.7288 0.3794 1.0
H H23 2 0.2778 0.8132 0.6454 1.0
H H24 2 0.2823 0.5290 0.6257 1.0
H H25 2 0.2867 0.5111 0.9216 1.0
H H26 2 0.3194 0.3175 0.2864 1.0
H H27 2 0.3293 0.1624 0.4400 1.0
H H28 2 0.3435 0.9502 0.1426 1.0
H H29 2 0.3507 0.3873 0.8799 1.0
H H30 2 0.3644 0.6652 0.9900 1.0
H H31 2 0.3649 0.0219 0.7669 1.0
H H32 2 0.3792 0.3500 0.4472 1.0
H H33 2 0.3953 0.8121 0.4758 1.0
H H34 2 0.4037 0.6517 0.2601 1.0
H H35 2 0.4197 0.9884 0.3724 1.0
H H36 2 0.4562 0.5747 0.8087 1.0
H H37 2 0.4686 0.3260 0.3355 1.0
H H38 2 0.4704 0.2634 0.0283 1.0
H H39 2 0.4708 0.0836 0.1398 1.0
H H40 2 0.4776 0.5777 0.4103 1.0
H H41 2 0.4778 0.5523 0.1240 1.0
C C42 2 0.0347 0.0201 0.1134 1.0
C C43 2 0.0376 0.6890 0.5754 1.0
C C44 2 0.0407 0.0052 0.2979 1.0
C C45 2 0.0418 0.9380 0.7842 1.0
C C46 2 0.0547 0.5757 0.5698 1.0
C C47 2 0.0805 0.1081 0.7895 1.0
C C48 2 0.1182 0.7460 0.5043 1.0
C C49 2 0.1185 0.6049 0.1461 1.0
C C50 2 0.1223 0.4975 0.1342 1.0
C C51 2 0.1516 0.5193 0.4926 1.0
C C52 2 0.1583 0.9834 0.7573 1.0
C C53 2 0.1806 0.0078 0.2598 1.0
C C54 2 0.1807 0.0044 0.0810 1.0
C C55 2 0.1893 0.6057 0.2100 1.0
C C56 2 0.1972 0.3913 0.1862 1.0
C C57 2 0.2156 0.6888 0.4276 1.0
C C58 2 0.2307 0.9888 0.6450 1.0
C C59 2 0.2348 0.5739 0.4198 1.0
C C60 2 0.2465 0.0928 0.5826 1.0
C C61 2 0.2537 0.9465 0.1671 1.0
C C62 2 0.2577 0.5319 0.7772 1.0
C C63 2 0.2636 0.9080 0.8219 1.0
C C64 2 0.2651 0.4991 0.2641 1.0
C C65 2 0.2664 0.8005 0.8882 1.0
C C66 2 0.2684 0.3913 0.2510 1.0
C C67 2 0.2873 0.8850 0.6037 1.0
C C68 2 0.3180 0.0913 0.4817 1.0
C C69 2 0.3319 0.4794 0.6807 1.0
C C70 2 0.3369 0.4735 0.8603 1.0
C C71 2 0.3390 0.5062 0.3345 1.0
C C72 2 0.3575 0.8839 0.5028 1.0
C C73 2 0.3640 0.9493 0.8123 1.0
C C74 2 0.3648 0.7377 0.9443 1.0
C C75 2 0.3723 0.9883 0.4417 1.0
C C76 2 0.4302 0.3834 0.3831 1.0
C C77 2 0.4460 0.5624 0.2762 1.0
C C78 2 0.4623 0.8866 0.8676 1.0
C C79 2 0.4624 0.7801 0.9338 1.0
C C80 2 0.4712 0.4884 0.8218 1.0
C C81 2 0.4736 0.4752 0.6422 1.0
I I82 2 0.1907 0.1815 0.0133 1.0
I I83 2 0.3405 0.2970 0.7049 1.0
O O84 2 0.0292 0.9033 0.1278 1.0
O O85 2 0.4677 0.5958 0.5963 1.0
]
|
[0.279,0.273,0.271,0.323,0.282,0.508,0.363,0.365,0.257,0.329,0.259,0.401,0.154,0.328,0.447,0.54,0.246,0.3,0.404,0.309,1.0,0.873,0.787,0.673,0.669,0.601,0.586,0.577,0.574,0.565,0.547,0.544,0.525,0.494,0.476,0.475,0.471,0.465,0.455,0.433]
|
COD
|
2210203
|
C38H40Cl4N6O6S2
|
data_[H40C38S2N6Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0120]
_cell_length_b [10.4880]
_cell_length_c [11.1240]
_cell_angle_alpha [67.7800]
_cell_angle_beta [77.9200]
_cell_angle_gamma [78.0700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C19SN3Cl2O3]
_chemical_formula_sum '[H40 C38 S2 N6 Cl4 O6]'
_cell_volume [1046.8434]
_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 0.0417 0.3096 0.4641 1.0
H H1 2 0.0779 0.8100 0.3472 1.0
H H2 2 0.0791 0.9383 0.6784 1.0
H H3 2 0.0880 0.8613 0.4599 1.0
H H4 2 0.1100 0.5481 0.9281 1.0
H H5 2 0.1201 0.0612 0.9193 0.552
H H6 2 0.1286 0.8988 0.9748 0.552
H H7 2 0.1524 0.3795 0.6936 1.0
H H8 2 0.1599 0.9761 0.0599 0.552
H H9 2 0.1822 0.0439 0.8459 0.448
H H10 2 0.2080 0.8744 0.3419 1.0
H H11 2 0.2104 0.1338 0.9205 0.448
H H12 2 0.2555 0.8256 0.0318 0.448
H H13 2 0.2865 0.9157 0.1049 0.448
H H14 2 0.2877 0.1509 0.7785 0.448
H H15 2 0.2918 0.1202 0.7535 0.552
H H16 2 0.3071 0.4244 0.2776 1.0
H H17 2 0.3167 0.9126 0.6130 1.0
H H18 2 0.3860 0.7630 0.9817 0.552
H H19 2 0.3906 0.3311 0.6533 1.0
H H20 2 0.4005 0.8415 0.0725 0.552
H H21 2 0.4023 0.7101 0.3868 1.0
H H22 2 0.4037 0.8069 0.0671 0.448
H H23 2 0.4453 0.1050 0.1243 0.448
H H24 2 0.4527 0.1172 0.3780 1.0
H H25 2 0.4727 0.1820 0.4786 1.0
H H26 2 0.4992 0.8613 0.9392 0.552
C C27 2 0.0749 0.7461 0.8083 1.0
C C28 2 0.1066 0.4568 0.3191 1.0
C C29 2 0.1334 0.8543 0.7160 1.0
C C30 2 0.1358 0.5752 0.5662 1.0
C C31 2 0.1394 0.8183 0.3987 1.0
C C32 2 0.1519 0.6222 0.8660 1.0
C C33 2 0.1681 0.9759 0.9724 0.552
C C34 2 0.2028 0.4472 0.6318 1.0
C C35 2 0.2087 0.6759 0.4725 1.0
C C36 2 0.2511 0.0859 0.8604 0.448
C C37 2 0.2759 0.8391 0.6776 1.0
C C38 2 0.2826 0.2543 0.4144 1.0
C C39 2 0.2937 0.6091 0.8305 1.0
C C40 2 0.3240 0.8730 0.0403 0.448
C C41 2 0.3464 0.4177 0.6064 1.0
C C42 2 0.3521 0.6425 0.4491 1.0
C C43 2 0.3557 0.7164 0.7350 1.0
C C44 2 0.3579 0.0543 0.7998 0.552
C C45 2 0.4072 0.8476 0.9832 0.552
C C46 2 0.4236 0.5143 0.5136 1.0
C C47 2 0.4364 0.2019 0.3981 1.0
C C48 2 0.4837 0.9633 0.8407 0.448
S S49 2 0.0928 0.6069 0.2011 1.0
N N50 2 0.0101 0.3886 0.4105 1.0
N N51 2 0.2419 0.3818 0.3313 1.0
N N52 2 0.3106 0.9633 0.9174 0.552
N N53 2 0.3622 0.9780 0.9150 0.448
Cl Cl54 2 0.1038 0.2353 0.1461 1.0
Cl Cl55 2 0.3933 0.4540 0.9045 1.0
O O56 2 0.2072 0.1778 0.4998 1.0
O O57 2 0.4798 0.0590 0.7468 0.552
O O58 2 0.4974 0.6921 0.7066 1.0
O O59 2 0.4990 0.9580 0.2760 0.448
]
|
[0.285,0.295,0.163,0.238,0.585,0.26,0.334,0.248,0.238,0.498,0.102,0.333,0.289,0.53,0.264,0.546,0.551,0.503,0.57,0.409,1.0,0.176,0.128,0.122,0.114,0.108,0.098,0.086,0.082,0.071,0.07,0.065,0.064,0.06,0.059,0.055,0.054,0.051,0.05,0.048]
|
COD
|
2209862
|
C15H15N3NiOS
|
data_[Ni8H120C120S8N24O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0600]
_cell_length_b [13.3870]
_cell_length_c [23.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH15C15SN3O]
_chemical_formula_sum '[Ni8 H120 C120 S8 N24 O8]'
_cell_volume [3002.2041]
_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 0.0801 0.2233 0.2734 1.0
Ni Ni1 4 0.1566 0.0599 0.0287 1.0
H H2 4 0.0247 0.6998 0.9657 1.0
H H3 4 0.0278 0.2143 0.4462 1.0
H H4 4 0.0303 0.6809 0.5807 1.0
H H5 4 0.0360 0.2212 0.0853 1.0
H H6 4 0.0411 0.6568 0.5003 1.0
H H7 4 0.0627 0.0937 0.6574 1.0
H H8 4 0.1124 0.6157 0.2596 1.0
H H9 4 0.1384 0.6521 0.1749 1.0
H H10 4 0.1388 0.2131 0.5637 1.0
H H11 4 0.1434 0.6881 0.8659 1.0
H H12 4 0.1668 0.6308 0.8120 1.0
H H13 4 0.1697 0.1926 0.8998 1.0
H H14 4 0.1778 0.0205 0.6131 1.0
H H15 4 0.1903 0.7409 0.6993 1.0
H H16 4 0.1949 0.6792 0.3405 1.0
H H17 4 0.2502 0.2411 0.9626 1.0
H H18 4 0.2801 0.7463 0.3107 1.0
H H19 4 0.2807 0.6651 0.2279 1.0
H H20 4 0.3106 0.5772 0.0739 1.0
H H21 4 0.3248 0.0654 0.9149 1.0
H H22 4 0.3302 0.7389 0.5560 1.0
H H23 4 0.3482 0.0299 0.2849 1.0
H H24 4 0.3618 0.5838 0.7036 1.0
H H25 4 0.3800 0.2337 0.6473 1.0
H H26 4 0.4253 0.0986 0.1694 1.0
H H27 4 0.4407 0.6728 0.0040 1.0
H H28 4 0.4457 0.1612 0.5739 1.0
H H29 4 0.4525 0.5071 0.3780 1.0
H H30 4 0.4549 0.1059 0.3748 1.0
H H31 4 0.4805 0.6900 0.6641 1.0
C C32 4 0.0453 0.2143 0.9501 1.0
C C33 4 0.0497 0.2471 0.5513 1.0
C C34 4 0.0601 0.0132 0.1335 1.0
C C35 4 0.1061 0.1325 0.6912 1.0
C C36 4 0.1258 0.6901 0.8231 1.0
C C37 4 0.1520 0.0835 0.3800 1.0
C C38 4 0.1800 0.1919 0.9421 1.0
C C39 4 0.1856 0.7286 0.3094 1.0
C C40 4 0.1866 0.6902 0.2101 1.0
C C41 4 0.2534 0.1218 0.7186 1.0
C C42 4 0.2728 0.0110 0.6347 1.0
C C43 4 0.2981 0.0375 0.9455 1.0
C C44 4 0.3094 0.6071 0.5099 1.0
C C45 4 0.3235 0.1730 0.7719 1.0
C C46 4 0.3323 0.0576 0.6914 1.0
C C47 4 0.3447 0.5610 0.4632 1.0
C C48 4 0.3509 0.7082 0.5246 1.0
C C49 4 0.3525 0.5477 0.1112 1.0
C C50 4 0.4194 0.7395 0.9943 1.0
C C51 4 0.4258 0.6155 0.4329 1.0
C C52 4 0.4268 0.2289 0.1267 1.0
C C53 4 0.4437 0.0195 0.3049 1.0
C C54 4 0.4556 0.1287 0.1404 1.0
C C55 4 0.4573 0.5942 0.7238 1.0
C C56 4 0.4600 0.7171 0.4481 1.0
C C57 4 0.4667 0.2281 0.5833 1.0
C C58 4 0.4717 0.1568 0.8003 1.0
C C59 4 0.4719 0.5739 0.3883 1.0
C C60 4 0.4782 0.0433 0.7213 1.0
C C61 4 0.4934 0.5642 0.1415 1.0
S S62 4 0.0125 0.5225 0.6895 1.0
S S63 4 0.1863 0.0176 0.4404 1.0
N N64 4 0.0265 0.1913 0.7089 1.0
N N65 4 0.0480 0.1812 0.0086 1.0
N N66 4 0.0910 0.0346 0.0928 1.0
N N67 4 0.1136 0.6822 0.2517 1.0
N N68 4 0.1255 0.1318 0.3374 1.0
N N69 4 0.2226 0.0921 0.9675 1.0
O O70 4 0.2372 0.5649 0.5400 1.0
O O71 4 0.2634 0.2347 0.7985 1.0
]
|
[0.292,0.307,0.177,0.293,0.185,0.197,0.151,0.296,0.295,0.453,0.325,0.227,0.086,0.325,0.261,0.263,0.319,0.221,0.172,0.391,1.0,0.881,0.849,0.787,0.766,0.623,0.615,0.614,0.528,0.523,0.516,0.502,0.49,0.48,0.448,0.44,0.409,0.395,0.385,0.377]
|
COD
|
2020507
|
C6H9N3O
|
data_[H18C12N6O2]
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 [6.6130]
_cell_length_b [7.0180]
_cell_length_c [7.0780]
_cell_angle_alpha [97.3740]
_cell_angle_beta [104.5210]
_cell_angle_gamma [92.0380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C6N3O]
_chemical_formula_sum '[H18 C12 N6 O2]'
_cell_volume [314.5808]
_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 0.0465 0.9563 0.2239 1.0
H H1 2 0.0493 0.1552 0.6312 1.0
H H2 2 0.0874 0.7345 0.2379 1.0
H H3 2 0.1460 0.5840 0.6470 1.0
H H4 2 0.2810 0.7270 0.9450 1.0
H H5 2 0.2950 0.5150 0.5180 1.0
H H6 2 0.3373 0.0396 0.6292 1.0
H H7 2 0.4219 0.9572 0.2529 1.0
H H8 2 0.4927 0.2238 0.6427 1.0
C C9 2 0.0142 0.1676 0.7585 1.0
C C10 2 0.1864 0.3122 0.1130 1.0
C C11 2 0.2078 0.2263 0.9204 1.0
C C12 2 0.4050 0.2090 0.8998 1.0
C C13 2 0.4529 0.6402 0.7695 1.0
C C14 2 0.4579 0.1211 0.7133 1.0
N N15 2 0.2810 0.5806 0.6270 1.0
N N16 2 0.3585 0.3790 0.2614 1.0
N N17 2 0.4265 0.7241 0.9464 1.0
O O18 2 0.0084 0.3244 0.1458 1.0
]
|
[0.301,0.622,0.429,0.145,0.285,0.434,0.887,0.485,0.877,0.883,0.292,0.994,0.913,0.489,0.307,0.8,0.34,0.893,0.583,0.505,1.0,0.27,0.223,0.164,0.152,0.143,0.137,0.125,0.104,0.095,0.093,0.087,0.085,0.085,0.076,0.074,0.071,0.071,0.071,0.071]
|
COD
|
2214004
|
C21H15ClN4O2
|
data_[H60C84N16Cl4O8]
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 [8.0721]
_cell_length_b [28.6680]
_cell_length_c [8.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21N4ClO2]
_chemical_formula_sum '[H60 C84 N16 Cl4 O8]'
_cell_volume [1758.5475]
_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 0.0212 0.1444 0.7111 1.0
H H1 4 0.0599 0.2221 0.5543 1.0
H H2 4 0.0658 0.6134 0.9636 1.0
H H3 4 0.0740 0.2224 0.0734 1.0
H H4 4 0.1656 0.7092 0.7749 1.0
H H5 4 0.2152 0.2499 0.5281 1.0
H H6 4 0.2188 0.5346 0.9600 1.0
H H7 4 0.2595 0.0457 0.4832 1.0
H H8 4 0.3300 0.1747 0.1560 1.0
H H9 4 0.3356 0.0484 0.1063 1.0
H H10 4 0.3811 0.1220 0.5103 1.0
H H11 4 0.4094 0.6237 0.1964 1.0
H H12 4 0.4211 0.7387 0.4218 1.0
H H13 4 0.4594 0.1356 0.9987 1.0
H H14 4 0.4805 0.1656 0.7643 1.0
C C15 4 0.0867 0.6181 0.3821 1.0
C C16 4 0.0948 0.6272 0.8772 1.0
C C17 4 0.1268 0.5917 0.6304 1.0
C C18 4 0.1479 0.2488 0.5939 1.0
C C19 4 0.1849 0.5478 0.6048 1.0
C C20 4 0.1865 0.5421 0.4483 1.0
C C21 4 0.1992 0.5452 0.8504 1.0
C C22 4 0.2434 0.0012 0.9020 1.0
C C23 4 0.2611 0.6610 0.9710 1.0
C C24 4 0.2672 0.7023 0.8908 1.0
C C25 4 0.2919 0.0467 0.7284 1.0
C C26 4 0.3002 0.0637 0.5865 1.0
C C27 4 0.3136 0.0415 0.9925 1.0
C C28 4 0.3484 0.0719 0.8826 1.0
C C29 4 0.3721 0.1087 0.6042 1.0
C C30 4 0.4121 0.6516 0.1400 1.0
C C31 4 0.4193 0.7332 0.9777 1.0
C C32 4 0.4199 0.1174 0.8961 1.0
C C33 4 0.4306 0.2231 0.3531 1.0
C C34 4 0.4314 0.1350 0.7566 1.0
C C35 4 0.4329 0.1819 0.2711 1.0
N N36 4 0.0735 0.6284 0.5212 1.0
N N37 4 0.1362 0.5894 0.7886 1.0
N N38 4 0.1363 0.5786 0.3359 1.0
N N39 4 0.2303 0.5186 0.7462 1.0
Cl Cl40 4 0.0345 0.6643 0.2362 1.0
O O41 4 0.2276 0.0029 0.7389 1.0
O O42 4 0.2862 0.2442 0.7779 1.0
]
|
[0.378,0.488,0.533,0.711,0.294,0.288,0.255,0.69,0.347,0.609,0.139,0.797,0.748,0.225,0.553,0.576,0.395,0.848,0.79,0.068,1.0,0.765,0.623,0.59,0.525,0.514,0.425,0.354,0.331,0.286,0.242,0.229,0.224,0.214,0.211,0.188,0.185,0.171,0.165,0.165]
|
COD
|
2221127
|
C38H34N2O6Zn
|
data_[Zn1H34C38N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7536]
_cell_length_b [11.8820]
_cell_length_c [12.2290]
_cell_angle_alpha [98.5220]
_cell_angle_beta [103.2730]
_cell_angle_gamma [103.4500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH34C38(NO3)2]
_chemical_formula_sum '[Zn1 H34 C38 N2 O6]'
_cell_volume [773.2228]
_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
[
Zn Zn0 1 0.0000 0.0000 0.5000 1.0
H H1 2 0.0450 0.3385 0.8785 1.0
H H2 2 0.0679 0.9317 0.8559 1.0
H H3 2 0.1076 0.9052 0.0418 1.0
H H4 2 0.1303 0.3552 0.1695 1.0
H H5 2 0.1539 0.9696 0.2994 1.0
H H6 2 0.1592 0.5445 0.8837 1.0
H H7 2 0.2485 0.2331 0.4171 1.0
H H8 2 0.2576 0.4245 0.4147 1.0
H H9 2 0.2639 0.7935 0.4184 1.0
H H10 2 0.2720 0.8423 0.1963 1.0
H H11 2 0.2728 0.6045 0.4222 1.0
H H12 2 0.3106 0.8614 0.7493 1.0
H H13 2 0.3338 0.3412 0.7511 1.0
H H14 2 0.3610 0.2558 0.9803 1.0
H H15 2 0.3925 0.9961 0.4024 1.0
H H16 2 0.4031 0.2331 0.1672 1.0
H H17 2 0.4613 0.5391 0.7607 1.0
C C18 2 0.0046 0.5634 0.4995 1.0
C C19 2 0.0081 0.4974 0.1416 1.0
C C20 2 0.0736 0.6218 0.1441 1.0
C C21 2 0.1420 0.2659 0.4499 1.0
C C22 2 0.1496 0.3813 0.4492 1.0
C C23 2 0.1601 0.7492 0.4541 1.0
C C24 2 0.1620 0.6347 0.4540 1.0
C C25 2 0.1787 0.4365 0.1745 1.0
C C26 2 0.1819 0.8936 0.8882 1.0
C C27 2 0.2073 0.8782 0.0000 1.0
C C28 2 0.3272 0.8519 0.8246 1.0
C C29 2 0.3306 0.6802 0.1832 1.0
C C30 2 0.3462 0.1230 0.7408 1.0
C C31 2 0.3773 0.8238 0.0501 1.0
C C32 2 0.3955 0.8080 0.1714 1.0
C C33 2 0.4204 0.4999 0.2145 1.0
C C34 2 0.4758 0.2184 0.0135 1.0
C C35 2 0.4981 0.6189 0.2200 1.0
C C36 2 0.4992 0.7953 0.8750 1.0
N N37 2 0.0118 0.8015 0.5046 1.0
O O38 2 0.1569 0.1270 0.7716 1.0
O O39 2 0.2454 0.0195 0.3733 1.0
O O40 2 0.3529 0.0707 0.6443 1.0
]
|
[0.255,0.184,0.355,0.258,0.222,0.283,0.358,0.354,0.43,0.179,0.563,0.346,0.251,0.213,0.44,0.344,0.388,0.451,0.293,0.47,1.0,0.842,0.828,0.756,0.717,0.652,0.569,0.484,0.436,0.413,0.385,0.371,0.37,0.364,0.334,0.333,0.311,0.304,0.304,0.296]
|
COD
|
2021974
|
C8H20NReS4
|
data_[Re2H40C16S8N2]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9000]
_cell_length_b [12.8420]
_cell_length_c [8.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ReH20C8S4N]
_chemical_formula_sum '[Re2 H40 C16 S8 N2]'
_cell_volume [720.0454]
_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
[
Re Re0 2 0.0222 0.2545 0.0378 1.0
H H1 2 0.0255 0.8861 0.4114 1.0
H H2 2 0.0468 0.4275 0.4473 1.0
H H3 2 0.0671 0.0965 0.5403 1.0
H H4 2 0.1392 0.0552 0.3994 1.0
H H5 2 0.1471 0.4690 0.6598 1.0
H H6 2 0.2195 0.9300 0.8259 1.0
H H7 2 0.2227 0.0526 0.8592 1.0
H H8 2 0.2620 0.2277 0.6385 1.0
H H9 2 0.3141 0.9350 0.3485 1.0
H H10 2 0.3175 0.8573 0.6157 1.0
H H11 2 0.3718 0.2028 0.8595 1.0
H H12 2 0.4182 0.5878 0.1829 1.0
H H13 2 0.4388 0.5461 0.9413 1.0
H H14 2 0.4421 0.4231 0.9748 1.0
H H15 2 0.4532 0.9706 0.1348 1.0
H H16 2 0.4695 0.4013 0.2532 1.0
H H17 2 0.4722 0.1126 0.5968 1.0
H H18 2 0.4722 0.4792 0.5200 1.0
H H19 2 0.4827 0.2625 0.7667 1.0
H H20 2 0.4926 0.8563 0.4496 1.0
C C21 2 0.0250 0.4470 0.5520 1.0
C C22 2 0.1220 0.0350 0.5080 1.0
C C23 2 0.2970 0.9940 0.8470 1.0
C C24 2 0.3870 0.2090 0.7470 1.0
C C25 2 0.4050 0.9170 0.6340 1.0
C C26 2 0.4380 0.9220 0.4630 1.0
C C27 2 0.4540 0.1040 0.7080 1.0
C C28 2 0.4840 0.9820 0.0330 1.0
S S29 2 0.0542 0.4194 0.0361 1.0
S S30 2 0.1050 0.6961 0.2401 1.0
S S31 2 0.1500 0.7166 0.8370 1.0
S S32 2 0.3036 0.1879 0.1940 1.0
N N33 2 0.3200 0.0128 0.6740 1.0
]
|
[0.611,0.425,0.297,0.209,0.162,0.326,0.921,0.286,0.802,0.783,0.832,0.153,0.921,0.788,0.908,0.827,0.832,0.326,0.908,0.513,1.0,0.957,0.879,0.823,0.815,0.726,0.717,0.689,0.688,0.678,0.659,0.658,0.65,0.609,0.602,0.599,0.597,0.593,0.592,0.585]
|
COD
|
2226081
|
C26H25NO3
|
data_[H200C208N8O24]
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 [13.3421]
_cell_length_b [20.0242]
_cell_length_c [15.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H25C26NO3]
_chemical_formula_sum '[H200 C208 N8 O24]'
_cell_volume [4010.5990]
_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 0.0449 0.4072 1.0
H H1 8 0.0111 0.0471 0.6811 1.0
H H2 8 0.0195 0.5815 0.9095 1.0
H H3 8 0.0354 0.5048 0.6831 1.0
H H4 8 0.0562 0.1406 0.0856 1.0
H H5 8 0.0755 0.5004 0.5850 1.0
H H6 8 0.0813 0.6676 0.2215 1.0
H H7 8 0.0864 0.7029 0.4479 1.0
H H8 8 0.0996 0.0122 0.4598 1.0
H H9 8 0.1048 0.6949 0.0733 1.0
H H10 8 0.1069 0.0637 0.2827 1.0
H H11 8 0.1211 0.2020 0.5519 1.0
H H12 8 0.1272 0.7047 0.8655 1.0
H H13 8 0.1523 0.5723 0.2797 1.0
H H14 8 0.1577 0.1464 0.4860 1.0
H H15 8 0.1583 0.1574 0.9080 1.0
H H16 8 0.1592 0.1733 0.1991 1.0
H H17 8 0.1844 0.0789 0.3598 1.0
H H18 8 0.1849 0.6483 0.7427 1.0
H H19 8 0.1971 0.2495 0.8259 1.0
H H20 8 0.1992 0.6253 0.9835 1.0
H H21 8 0.2017 0.0527 0.7124 1.0
H H22 8 0.2243 0.2096 0.5031 1.0
H H23 8 0.2252 0.0314 0.0424 1.0
H H24 8 0.2396 0.0205 0.8468 1.0
C C25 8 0.0095 0.7081 0.7792 1.0
C C26 8 0.0299 0.1324 0.8413 1.0
C C27 8 0.0342 0.6514 0.7253 1.0
C C28 8 0.0407 0.1784 0.1189 1.0
C C29 8 0.0415 0.5512 0.8631 1.0
C C30 8 0.0454 0.7157 0.4008 1.0
C C31 8 0.0608 0.5309 0.6336 1.0
C C32 8 0.0684 0.0167 0.4018 1.0
C C33 8 0.0699 0.7289 0.8513 1.0
C C34 8 0.0789 0.2456 0.7398 1.0
C C35 8 0.1016 0.1978 0.1870 1.0
C C36 8 0.1169 0.1702 0.8612 1.0
C C37 8 0.1199 0.6401 0.1852 1.0
C C38 8 0.1314 0.6148 0.7395 1.0
C C39 8 0.1337 0.6564 0.0967 1.0
C C40 8 0.1400 0.2250 0.8119 1.0
C C41 8 0.1418 0.0449 0.3335 1.0
C C42 8 0.1573 0.5662 0.6619 1.0
C C43 8 0.1631 0.5830 0.2202 1.0
C C44 8 0.1786 0.1784 0.5298 1.0
C C45 8 0.1907 0.6151 0.0435 1.0
C C46 8 0.2009 0.6013 0.5803 1.0
C C47 8 0.2025 0.5167 0.8069 1.0
C C48 8 0.2225 0.5411 0.1680 1.0
C C49 8 0.2355 0.5583 0.0788 1.0
C C50 8 0.2394 0.5235 0.7092 1.0
N N51 8 0.1355 0.5748 0.8221 1.0
O O52 8 0.0148 0.0777 0.8945 1.0
O O53 8 0.1767 0.5904 0.5048 1.0
O O54 8 0.2277 0.1444 0.6022 1.0
]
|
[0.197,0.147,0.219,0.247,0.303,0.164,0.326,0.123,0.297,0.161,0.255,0.325,0.221,0.447,0.298,0.211,0.158,0.246,0.098,0.304,1.0,0.701,0.501,0.475,0.438,0.424,0.376,0.359,0.342,0.26,0.239,0.22,0.217,0.216,0.213,0.203,0.191,0.189,0.171,0.171]
|
COD
|
2200820
|
C6N9P3S6
|
data_[P24C48S48N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [7.9770]
_cell_length_b [34.5510]
_cell_length_c [13.6910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PC2S2N3]
_chemical_formula_sum '[P24 C48 S48 N72]'
_cell_volume [3691.2374]
_cell_formula_units_Z [24]
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 0.0298 0.5336 0.7718 1.0
P P1 4 0.0779 0.0365 0.3659 1.0
P P2 4 0.0977 0.2201 0.9652 1.0
P P3 4 0.1177 0.2193 0.7694 1.0
P P4 4 0.1548 0.0274 0.1815 1.0
P P5 4 0.2111 0.2160 0.3795 1.0
C C6 4 0.0069 0.0742 0.0269 1.0
C C7 4 0.0103 0.6635 0.2185 1.0
C C8 4 0.1940 0.1644 0.6495 1.0
C C9 4 0.2134 0.7343 0.8098 1.0
C C10 4 0.2136 0.5727 0.1052 1.0
C C11 4 0.2200 0.6000 0.8091 1.0
C C12 4 0.2314 0.7048 0.5316 1.0
C C13 4 0.2694 0.0687 0.8211 1.0
C C14 4 0.2850 0.1720 0.1063 1.0
C C15 4 0.3269 0.0344 0.5369 1.0
C C16 4 0.4539 0.6949 0.0711 1.0
C C17 4 0.4810 0.0333 0.1442 1.0
S S18 4 0.0580 0.6074 0.5450 1.0
S S19 4 0.1450 0.6446 0.3006 1.0
S S20 4 0.1765 0.1301 0.5774 1.0
S S21 4 0.2580 0.6913 0.0540 1.0
S S22 4 0.3238 0.6368 0.8067 1.0
S S23 4 0.3409 0.5389 0.3796 1.0
S S24 4 0.3747 0.1396 0.1747 1.0
S S25 4 0.3950 0.5851 0.0981 1.0
S S26 4 0.4039 0.7453 0.8197 1.0
S S27 4 0.4177 0.6906 0.5637 1.0
S S28 4 0.4211 0.0895 0.8841 1.0
S S29 4 0.4619 0.0238 0.6304 1.0
N N30 4 0.0186 0.5066 0.8628 1.0
N N31 4 0.0506 0.0473 0.0789 1.0
N N32 4 0.0693 0.7251 0.8063 1.0
N N33 4 0.0715 0.5650 0.1100 1.0
N N34 4 0.0898 0.7164 0.5023 1.0
N N35 4 0.0932 0.1770 0.3487 1.0
N N36 4 0.0938 0.1971 0.8665 1.0
N N37 4 0.0974 0.5158 0.6824 1.0
N N38 4 0.1427 0.5717 0.8151 1.0
N N39 4 0.1428 0.0532 0.2739 1.0
N N40 4 0.1514 0.2360 0.4697 1.0
N N41 4 0.1572 0.0531 0.7691 1.0
N N42 4 0.2144 0.2410 0.2842 1.0
N N43 4 0.2169 0.1910 0.7047 1.0
N N44 4 0.2194 0.1978 0.0588 1.0
N N45 4 0.2256 0.0448 0.4658 1.0
N N46 4 0.3506 0.0287 0.1640 1.0
N N47 4 0.3971 0.1956 0.4199 1.0
]
|
[0.17,0.696,0.373,0.679,0.135,0.47,0.457,0.497,0.783,0.97,0.778,0.263,0.6,0.786,0.18,0.309,0.41,0.278,0.502,0.61,1.0,0.932,0.622,0.524,0.459,0.433,0.401,0.31,0.283,0.258,0.246,0.244,0.236,0.222,0.212,0.19,0.19,0.182,0.17,0.166]
|
COD
|
1564917
|
C24H17Cl2N
|
data_[H68C96N4Cl8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5188]
_cell_length_b [7.7744]
_cell_length_c [18.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C24NCl2]
_chemical_formula_sum '[H68 C96 N4 Cl8]'
_cell_volume [1911.1413]
_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 0.0353 0.1105 0.2707 1.0
H H1 4 0.0463 0.0775 0.5627 1.0
H H2 4 0.0705 0.7329 0.1889 1.0
H H3 4 0.0847 0.0554 0.8990 1.0
H H4 4 0.0902 0.0894 0.0240 1.0
H H5 4 0.1031 0.5827 0.9207 1.0
H H6 4 0.1830 0.1087 0.2523 1.0
H H7 4 0.2069 0.1869 0.8682 1.0
H H8 4 0.2475 0.7119 0.9249 1.0
H H9 4 0.2863 0.0805 0.7812 1.0
H H10 4 0.3323 0.1379 0.4614 1.0
H H11 4 0.3357 0.0948 0.5855 1.0
H H12 4 0.3784 0.7144 0.7727 1.0
H H13 4 0.3799 0.0743 0.1640 1.0
H H14 4 0.4311 0.7061 0.1102 1.0
H H15 4 0.4424 0.1113 0.8928 1.0
H H16 4 0.4633 0.5496 0.2247 1.0
C C17 4 0.0369 0.1731 0.2279 1.0
C C18 4 0.0440 0.1424 0.6047 1.0
C C19 4 0.0448 0.6445 0.8850 1.0
C C20 4 0.0499 0.7366 0.8228 1.0
C C21 4 0.1252 0.1726 0.2173 1.0
C C22 4 0.1305 0.2349 0.6555 1.0
C C23 4 0.1355 0.7486 0.2324 1.0
C C24 4 0.1366 0.1246 0.9373 1.0
C C25 4 0.1394 0.1453 0.0115 1.0
C C26 4 0.1431 0.7366 0.8092 1.0
C C27 4 0.2084 0.2035 0.9187 1.0
C C28 4 0.2148 0.2484 0.0676 1.0
C C29 4 0.2223 0.7430 0.7204 1.0
C C30 4 0.2402 0.7189 0.8723 1.0
C C31 4 0.2829 0.1926 0.4741 1.0
C C32 4 0.2856 0.1683 0.5482 1.0
C C33 4 0.3170 0.2491 0.2114 1.0
C C34 4 0.3192 0.7218 0.7820 1.0
C C35 4 0.3257 0.7118 0.8575 1.0
C C36 4 0.3368 0.1566 0.7800 1.0
C C37 4 0.3924 0.1390 0.2102 1.0
C C38 4 0.4299 0.1741 0.8462 1.0
C C39 4 0.4856 0.1241 0.2765 1.0
C C40 4 0.4951 0.7169 0.1553 1.0
N N41 4 0.2208 0.2345 0.6448 1.0
Cl Cl42 4 0.2107 0.7437 0.1243 1.0
Cl Cl43 4 0.4457 0.6937 0.9367 1.0
]
|
[0.144,0.247,0.4,0.51,0.264,0.723,0.663,0.389,0.309,0.982,0.639,1.0,0.372,0.335,0.444,0.116,0.247,0.687,0.157,0.554,1.0,0.183,0.173,0.133,0.114,0.111,0.109,0.107,0.092,0.089,0.082,0.08,0.076,0.071,0.064,0.063,0.062,0.059,0.058,0.057]
|
COD
|
2016338
|
C34H40Cl8Cu2N4
|
data_[Cu4H80C68N8Cl16]
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 [14.4217]
_cell_length_b [9.5445]
_cell_length_c [16.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C17(NCl2)2]
_chemical_formula_sum '[Cu4 H80 C68 N8 Cl16]'
_cell_volume [1938.2069]
_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 0.0416 0.5948 0.6026 1.0
H H1 4 0.0121 0.7094 0.2463 1.0
H H2 4 0.0172 0.6546 0.1152 1.0
H H3 4 0.0734 0.5392 0.7858 1.0
H H4 4 0.0956 0.0194 0.5609 1.0
H H5 4 0.0985 0.5935 0.2717 1.0
H H6 4 0.1336 0.7074 0.0167 1.0
H H7 4 0.1352 0.0586 0.6676 1.0
H H8 4 0.1702 0.5712 0.5443 1.0
H H9 4 0.1975 0.1093 0.3970 1.0
H H10 4 0.2161 0.0451 0.6288 1.0
H H11 4 0.2285 0.6560 0.2137 1.0
H H12 4 0.2550 0.7104 0.0887 1.0
H H13 4 0.2610 0.0424 0.1837 1.0
H H14 4 0.2768 0.6423 0.3894 1.0
H H15 4 0.2822 0.6013 0.7369 1.0
H H16 4 0.3495 0.0878 0.0835 1.0
H H17 4 0.4014 0.7102 0.9987 1.0
H H18 4 0.4201 0.2272 0.2577 1.0
H H19 4 0.4304 0.7403 0.7581 1.0
H H20 4 0.4985 0.5605 0.4281 1.0
C C21 4 0.0806 0.6899 0.2513 1.0
C C22 4 0.1393 0.5741 0.8287 1.0
C C23 4 0.1520 0.0085 0.6246 1.0
C C24 4 0.1613 0.7148 0.8247 1.0
C C25 4 0.1666 0.6465 0.1509 1.0
C C26 4 0.1857 0.7317 0.0811 1.0
C C27 4 0.2134 0.0153 0.3952 1.0
C C28 4 0.2605 0.7365 0.3902 1.0
C C29 4 0.2730 0.5566 0.6791 1.0
C C30 4 0.3102 0.5364 0.9580 1.0
C C31 4 0.3349 0.6761 0.9559 1.0
C C32 4 0.3731 0.5737 0.6723 1.0
C C33 4 0.3959 0.0156 0.1163 1.0
C C34 4 0.4438 0.6800 0.7195 1.0
C C35 4 0.4459 0.1089 0.8445 1.0
C C36 4 0.4662 0.1994 0.7891 1.0
C C37 4 0.4864 0.5012 0.6087 1.0
N N38 4 0.0736 0.7072 0.1556 1.0
N N39 4 0.1785 0.6170 0.5973 1.0
Cl Cl40 4 0.0481 0.1414 0.0969 1.0
Cl Cl41 4 0.1220 0.1067 0.9099 1.0
Cl Cl42 4 0.3344 0.1356 0.8585 1.0
Cl Cl43 4 0.4026 0.0712 0.5459 1.0
]
|
[0.281,0.768,0.574,0.713,0.319,0.351,0.192,0.368,0.905,0.253,0.393,0.7,0.234,0.801,0.403,0.186,0.309,0.658,0.848,0.305,1.0,0.603,0.569,0.563,0.538,0.529,0.349,0.344,0.319,0.301,0.292,0.287,0.282,0.276,0.274,0.245,0.236,0.234,0.229,0.219]
|
COD
|
2236888
|
C13H7Cl3O2
|
data_[H14C26Cl6O4]
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 [P-1]
_cell_length_a [7.1584]
_cell_length_b [8.1183]
_cell_length_c [11.5338]
_cell_angle_alpha [95.3520]
_cell_angle_beta [99.8520]
_cell_angle_gamma [105.8540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C13Cl3O2]
_chemical_formula_sum '[H14 C26 Cl6 O4]'
_cell_volume [628.2999]
_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 0.0156 0.8269 0.5219 1.0
H H1 2 0.1069 0.6439 0.3900 1.0
H H2 2 0.2059 0.0373 0.1763 1.0
H H3 2 0.2457 0.2806 0.0806 1.0
H H4 2 0.2951 0.2647 0.8837 1.0
H H5 2 0.4352 0.5809 0.3803 1.0
H H6 2 0.4742 0.6011 0.7523 1.0
C C7 2 0.0296 0.3688 0.6119 1.0
C C8 2 0.0830 0.2606 0.5340 1.0
C C9 2 0.1124 0.6178 0.7724 1.0
C C10 2 0.1749 0.4980 0.6946 1.0
C C11 2 0.2242 0.0298 0.0965 1.0
C C12 2 0.2260 0.8744 0.0378 1.0
C C13 2 0.2488 0.1744 0.0399 1.0
C C14 2 0.2533 0.8622 0.9200 1.0
C C15 2 0.2782 0.1655 0.9231 1.0
C C16 2 0.2821 0.0096 0.8663 1.0
C C17 2 0.2838 0.2806 0.5378 1.0
C C18 2 0.3746 0.5145 0.6964 1.0
C C19 2 0.4286 0.4068 0.6183 1.0
Cl Cl20 2 0.1926 0.6909 0.1065 1.0
Cl Cl21 2 0.3252 0.9956 0.7225 1.0
Cl Cl22 2 0.3510 0.1404 0.4411 1.0
O O23 2 0.0500 0.3628 0.2388 1.0
O O24 2 0.2686 0.7109 0.8624 1.0
]
|
[0.341,0.324,0.446,0.283,0.294,0.289,0.301,0.493,0.255,0.413,0.335,0.248,0.425,0.522,0.185,0.328,0.18,0.632,0.332,0.593,1.0,0.868,0.799,0.769,0.699,0.622,0.572,0.414,0.396,0.394,0.393,0.391,0.389,0.348,0.342,0.34,0.329,0.316,0.304,0.292]
|
COD
|
2241608
|
C40H54CoN4O8
|
data_[Co2H108C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9646]
_cell_length_b [10.8636]
_cell_length_c [15.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH54C40(NO2)4]
_chemical_formula_sum '[Co2 H108 C80 N8 O16]'
_cell_volume [2046.7938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0091 0.2369 0.2654 1.0
H H2 4 0.0112 0.1717 0.4513 1.0
H H3 4 0.0679 0.7316 0.8948 1.0
H H4 4 0.0709 0.2077 0.9998 1.0
H H5 4 0.0891 0.5721 0.5617 1.0
H H6 4 0.0995 0.5938 0.9217 1.0
H H7 4 0.1133 0.2225 0.4313 1.0
H H8 4 0.1236 0.0172 0.6146 0.51
H H9 4 0.1281 0.5292 0.2109 0.51
H H10 4 0.1443 0.0951 0.6148 0.49
H H11 4 0.1601 0.5419 0.2364 0.49
H H12 4 0.1695 0.0138 0.8685 1.0
H H13 4 0.1928 0.6913 0.9330 1.0
H H14 4 0.1933 0.5999 0.1592 0.51
H H15 4 0.2047 0.1608 0.7094 0.49
H H16 4 0.2118 0.1550 0.1839 1.0
H H17 4 0.2294 0.5928 0.1794 0.49
H H18 4 0.2366 0.0690 0.1133 1.0
H H19 4 0.2431 0.0382 0.9719 1.0
H H20 4 0.2477 0.1405 0.7318 0.51
H H21 4 0.2528 0.5871 0.4258 1.0
H H22 4 0.2736 0.1104 0.6529 0.49
H H23 4 0.3127 0.1392 0.8753 1.0
H H24 4 0.3135 0.0693 0.6798 0.51
H H25 4 0.3147 0.0668 0.2173 1.0
H H26 4 0.3580 0.1420 0.5040 1.0
H H27 4 0.3822 0.6756 0.7531 1.0
H H28 4 0.3980 0.5962 0.6201 1.0
H H29 4 0.3983 0.0442 0.9381 1.0
H H30 4 0.4390 0.7245 0.5213 1.0
H H31 4 0.4400 0.2100 0.5570 1.0
H H32 4 0.4627 0.0036 0.6823 1.0
C C33 4 0.0287 0.6792 0.6351 1.0
C C34 4 0.0365 0.7035 0.7243 1.0
C C35 4 0.0488 0.2448 0.4441 1.0
C C36 4 0.0945 0.5895 0.6215 1.0
C C37 4 0.1117 0.6401 0.7989 1.0
C C38 4 0.1186 0.6666 0.8960 1.0
C C39 4 0.1690 0.5234 0.6932 1.0
C C40 4 0.1696 0.5203 0.1714 0.51
C C41 4 0.1792 0.5514 0.7826 1.0
C C42 4 0.2102 0.0962 0.6694 0.49
C C43 4 0.2227 0.5259 0.2181 0.49
C C44 4 0.2394 0.0758 0.1753 1.0
C C45 4 0.2407 0.5002 0.4159 1.0
C C46 4 0.2682 0.0109 0.3618 1.0
C C47 4 0.2696 0.0598 0.7180 0.51
C C48 4 0.3272 0.0522 0.8879 1.0
C C49 4 0.4001 0.7264 0.7127 1.0
C C50 4 0.4095 0.6796 0.6337 1.0
C C51 4 0.4100 0.5942 0.3152 1.0
C C52 4 0.4181 0.6499 0.2298 1.0
C C53 4 0.4357 0.7430 0.0753 1.0
C C54 4 0.4479 0.5794 0.1691 1.0
N N55 4 0.3331 0.5092 0.3049 1.0
N N56 4 0.4567 0.6238 0.0923 1.0
O O57 4 0.2500 0.1149 0.3867 1.0
O O58 4 0.3577 0.5474 0.8950 1.0
O O59 4 0.4173 0.1449 0.5442 1.0
O O60 4 0.4750 0.6263 0.3905 1.0
]
|
[0.309,0.285,0.09,0.163,0.22,0.163,0.245,0.33,0.392,0.227,0.218,0.265,0.574,0.473,0.306,0.465,0.629,0.527,0.583,0.307,1.0,0.598,0.588,0.531,0.522,0.482,0.477,0.464,0.401,0.36,0.353,0.301,0.298,0.275,0.258,0.25,0.249,0.237,0.236,0.232]
|
COD
|
2227292
|
C8H12N2O3
|
data_[H48C32N8O12]
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 [Cmcm]
_cell_length_a [9.3280]
_cell_length_b [15.1327]
_cell_length_c [6.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H12C8N2O3]
_chemical_formula_sum '[H48 C32 N8 O12]'
_cell_volume [917.0600]
_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 16 0.0510 0.4320 0.1310 0.5
H H1 16 0.2366 0.4199 0.6350 1.0
H H2 8 0.0950 0.4350 0.2500 0.5
H H3 8 0.1610 0.3431 0.7500 1.0
H H4 8 0.2142 0.2953 0.2500 1.0
H H5 4 0.0000 0.0738 0.2500 1.0
C C6 8 0.1272 0.1738 0.2500 1.0
C C7 8 0.1275 0.2645 0.2500 1.0
C C8 8 0.2402 0.3803 0.7500 1.0
C C9 4 0.0000 0.3114 0.2500 1.0
C C10 4 0.0000 0.4105 0.2500 1.0
N N11 4 0.0000 0.1057 0.7500 1.0
N N12 4 0.0000 0.1316 0.2500 1.0
O O13 8 0.1109 0.0642 0.7500 1.0
O O14 4 0.0000 0.1855 0.7500 1.0
]
|
[0.507,0.451,0.87,0.507,0.305,0.84,0.661,0.396,0.36,0.896,0.675,0.261,0.476,0.976,0.58,0.429,0.636,0.791,0.791,0.407,1.0,0.827,0.718,0.641,0.537,0.359,0.335,0.333,0.302,0.288,0.273,0.211,0.205,0.203,0.173,0.173,0.145,0.137,0.117,0.113]
|
COD
|
2201295
|
C4H10LiNO5
|
data_[Li6H60C24N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.4925]
_cell_length_b [7.4925]
_cell_length_c [23.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LiH10C4NO5]
_chemical_formula_sum '[Li6 H60 C24 N6 O30]'
_cell_volume [1166.2624]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.7536 0.6667 1.0
Li Li1 3 0.0000 0.8137 0.1667 1.0
H H2 6 0.0284 0.4850 0.5259 1.0
H H3 6 0.0993 0.5460 0.9611 1.0
H H4 6 0.1430 0.5165 0.1210 1.0
H H5 6 0.1482 0.5854 0.4689 1.0
H H6 6 0.1589 0.4562 0.7083 1.0
H H7 6 0.1745 0.3750 0.6475 1.0
H H8 6 0.1791 0.4340 0.1793 1.0
H H9 6 0.2175 0.6808 0.0147 1.0
H H10 6 0.2271 0.7108 0.5262 1.0
H H11 6 0.2368 0.5429 0.2869 1.0
C C12 6 0.1143 0.5066 0.1615 1.0
C C13 6 0.1159 0.4467 0.6688 1.0
C C14 6 0.1640 0.5737 0.5091 1.0
C C15 6 0.2348 0.6403 0.9771 1.0
N N16 6 0.0043 0.0272 0.0862 1.0
O O17 6 0.0178 0.1605 0.0523 1.0
O O18 6 0.0203 0.1623 0.4215 1.0
O O19 6 0.0593 0.9124 0.4517 1.0
O O20 6 0.1862 0.6465 0.6467 1.0
O O21 6 0.1936 0.7074 0.1850 1.0
]
|
[0.291,0.264,0.264,0.291,0.247,0.471,0.224,0.365,0.405,0.316,0.172,0.424,0.427,0.427,0.579,0.152,0.37,0.531,0.305,0.54,1.0,0.718,0.705,0.593,0.36,0.294,0.28,0.279,0.225,0.204,0.2,0.151,0.148,0.147,0.145,0.137,0.136,0.131,0.123,0.123]
|
COD
|
2225245
|
C18H27NO2
|
data_[H54C36N2O4]
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 [8.4750]
_cell_length_b [8.8995]
_cell_length_c [11.9560]
_cell_angle_alpha [94.9010]
_cell_angle_beta [91.8010]
_cell_angle_gamma [101.2550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C18NO2]
_chemical_formula_sum '[H54 C36 N2 O4]'
_cell_volume [880.1162]
_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 0.0028 0.8372 0.6193 1.0
H H1 2 0.0068 0.2428 0.1879 1.0
H H2 2 0.0116 0.0129 0.6529 1.0
H H3 2 0.0269 0.0753 0.1486 1.0
H H4 2 0.0614 0.6145 0.1412 1.0
H H5 2 0.1063 0.1763 0.8608 1.0
H H6 2 0.1085 0.8552 0.9080 1.0
H H7 2 0.1092 0.4994 0.5785 1.0
H H8 2 0.1326 0.6836 0.3431 1.0
H H9 2 0.1484 0.9588 0.5843 1.0
H H10 2 0.1915 0.6497 0.0516 1.0
H H11 2 0.1988 0.5197 0.1311 1.0
H H12 2 0.2064 0.5312 0.6947 1.0
H H13 2 0.2202 0.2884 0.6120 1.0
H H14 2 0.2343 0.8466 0.7350 1.0
H H15 2 0.2455 0.8350 0.2053 1.0
H H16 2 0.2709 0.4091 0.9158 1.0
H H17 2 0.2766 0.5965 0.3403 1.0
H H18 2 0.2811 0.6051 0.5891 1.0
H H19 2 0.3064 0.7714 0.3840 1.0
H H20 2 0.3404 0.3129 0.2713 1.0
H H21 2 0.3885 0.0382 0.0838 1.0
H H22 2 0.3930 0.3940 0.6249 1.0
H H23 2 0.3952 0.2161 0.0974 1.0
H H24 2 0.4448 0.8474 0.9001 1.0
H H25 2 0.4591 0.5520 0.1118 1.0
H H26 2 0.4882 0.0192 0.3638 1.0
C C27 2 0.0493 0.8589 0.8388 1.0
C C28 2 0.0736 0.9338 0.6418 1.0
C C29 2 0.1659 0.9221 0.7512 1.0
C C30 2 0.1727 0.6192 0.1259 1.0
C C31 2 0.2146 0.5158 0.6148 1.0
C C32 2 0.2152 0.1914 0.8467 1.0
C C33 2 0.2454 0.6929 0.3308 1.0
C C34 2 0.2766 0.0729 0.7912 1.0
C C35 2 0.2780 0.7361 0.2115 1.0
C C36 2 0.2874 0.3794 0.5871 1.0
C C37 2 0.3141 0.3301 0.8806 1.0
C C38 2 0.3661 0.2415 0.4262 1.0
C C39 2 0.3774 0.2374 0.3079 1.0
C C40 2 0.4383 0.1311 0.2451 1.0
C C41 2 0.4405 0.1002 0.7724 1.0
C C42 2 0.4449 0.1348 0.1203 1.0
C C43 2 0.4557 0.7603 0.1908 1.0
C C44 2 0.4758 0.3537 0.8632 1.0
N N45 2 0.4946 0.0168 0.2893 1.0
O O46 2 0.3010 0.3608 0.4678 1.0
O O47 2 0.4077 0.1513 0.4865 1.0
]
|
[0.284,0.192,0.218,0.118,0.256,0.249,0.281,0.322,0.165,0.286,0.256,0.249,0.279,0.257,0.378,0.343,0.234,0.244,0.171,0.302,1.0,0.766,0.497,0.411,0.316,0.291,0.284,0.279,0.258,0.254,0.251,0.242,0.241,0.221,0.204,0.186,0.176,0.165,0.165,0.161]
|
COD
|
2221215
|
C15H15NO
|
data_[H60C60N4O4]
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 [13.3236]
_cell_length_b [5.3591]
_cell_length_c [17.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C15NO]
_chemical_formula_sum '[H60 C60 N4 O4]'
_cell_volume [1238.0584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0572 0.4419 0.0802 0.5
H H1 8 0.0578 0.2603 0.0714 0.5
H H2 8 0.0671 0.0550 0.3533 0.5
H H3 8 0.0805 0.4530 0.5680 0.5
H H4 8 0.0956 0.2375 0.0238 0.5
H H5 8 0.0965 0.1677 0.3671 0.5
H H6 8 0.1134 0.3716 0.0012 0.5
H H7 8 0.1223 0.4811 0.5107 0.5
H H8 8 0.1587 0.0354 0.1451 0.5
H H9 8 0.1713 0.4795 0.7765 0.5
H H10 8 0.1838 0.0245 0.1517 0.5
H H11 8 0.1972 0.4384 0.2811 0.5
H H12 8 0.2087 0.1686 0.4272 0.5
H H13 8 0.2387 0.1482 0.4414 0.5
H H14 4 0.0000 0.0050 0.7500 1.0
C C15 8 0.0289 0.3352 0.7615 0.5
C C16 8 0.1050 0.3838 0.0558 0.5
C C17 8 0.1117 0.3929 0.0489 0.5
C C18 8 0.1168 0.1600 0.8136 0.5
C C19 8 0.1171 0.2613 0.8106 0.5
C C20 8 0.1229 0.0493 0.8538 0.5
C C21 8 0.1395 0.0322 0.3630 0.5
C C22 8 0.1845 0.3460 0.8096 0.5
C C23 8 0.1994 0.4167 0.8106 0.5
C C24 8 0.2007 0.3430 0.0962 0.5
C C25 8 0.2076 0.0220 0.3987 0.5
C C26 8 0.2095 0.3610 0.1011 0.5
C C27 8 0.2138 0.1420 0.1452 0.5
C C28 8 0.2272 0.0200 0.4061 0.5
C C29 8 0.2279 0.1570 0.1466 0.5
N N30 8 0.0270 0.1450 0.7677 0.5
O O31 4 0.0000 0.4461 0.2500 1.0
]
|
[0.439,0.264,0.305,0.207,0.874,0.389,0.406,0.23,0.762,0.624,0.72,0.402,0.23,0.586,0.328,0.791,0.227,0.602,0.945,0.791,1.0,0.279,0.254,0.215,0.179,0.17,0.092,0.068,0.067,0.058,0.058,0.048,0.046,0.041,0.04,0.04,0.037,0.037,0.037,0.036]
|
COD
|
2241407
|
C63H76B2N6
|
data_[B8H304C252N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [Cc]
_cell_length_a [17.1964]
_cell_length_b [17.6641]
_cell_length_c [17.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [B2H76(C21N2)3]
_chemical_formula_sum '[B8 H304 C252 N24]'
_cell_volume [5246.4098]
_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
[
B B0 4 0.2963 0.0057 0.9125 1.0
B B1 4 0.3050 0.4957 0.0265 1.0
H H2 4 0.0057 0.4242 0.7030 1.0
H H3 4 0.0063 0.2057 0.4221 1.0
H H4 4 0.0068 0.0228 0.8213 1.0
H H5 4 0.0148 0.2258 0.6277 1.0
H H6 4 0.0251 0.3220 0.3160 1.0
H H7 4 0.0354 0.3948 0.9063 1.0
H H8 4 0.0422 0.4562 0.0669 1.0
H H9 4 0.0531 0.0929 0.9757 1.0
H H10 4 0.0553 0.0945 0.4854 1.0
H H11 4 0.0598 0.4185 0.4064 1.0
H H12 4 0.0622 0.4644 0.7724 1.0
H H13 4 0.0701 0.3439 0.1372 1.0
H H14 4 0.0723 0.3120 0.9021 1.0
H H15 4 0.0767 0.0684 0.6455 1.0
H H16 4 0.0781 0.0104 0.2824 1.0
H H17 4 0.0938 0.3321 0.5567 1.0
H H18 4 0.1047 0.2075 0.0293 1.0
H H19 4 0.1084 0.1503 0.6744 1.0
H H20 4 0.1151 0.3601 0.6445 1.0
H H21 4 0.1208 0.1877 0.3162 1.0
H H22 4 0.1212 0.3847 0.8828 1.0
H H23 4 0.1324 0.1687 0.1856 1.0
H H24 4 0.1340 0.0074 0.9241 1.0
H H25 4 0.1390 0.2158 0.5169 1.0
H H26 4 0.1413 0.4803 0.5160 1.0
H H27 4 0.1518 0.0758 0.7114 1.0
H H28 4 0.1544 0.2432 0.8642 1.0
H H29 4 0.1686 0.1771 0.8058 1.0
H H30 4 0.1704 0.3309 0.7591 1.0
H H31 4 0.1709 0.3317 0.2834 1.0
H H32 4 0.1812 0.3597 0.5892 1.0
H H33 4 0.1831 0.4629 0.2697 1.0
H H34 4 0.1917 0.1611 0.5766 1.0
H H35 4 0.1922 0.1133 0.4114 1.0
H H36 4 0.1988 0.2970 0.1557 1.0
H H37 4 0.2178 0.0751 0.1528 1.0
H H38 4 0.2237 0.2745 0.4005 1.0
H H39 4 0.2288 0.2370 0.5476 1.0
H H40 4 0.2386 0.2333 0.0322 1.0
H H41 4 0.2421 0.2031 0.6984 1.0
H H42 4 0.2429 0.4642 0.8723 1.0
H H43 4 0.2478 0.2923 0.8045 1.0
H H44 4 0.2639 0.2880 0.6783 1.0
H H45 4 0.2833 0.3478 0.5034 1.0
H H46 4 0.2864 0.4857 0.6828 1.0
H H47 4 0.2866 0.3560 0.9528 1.0
H H48 4 0.2886 0.0004 0.2486 1.0
H H49 4 0.2960 0.1231 0.8096 1.0
H H50 4 0.2979 0.3623 0.1078 1.0
H H51 4 0.3185 0.1480 0.9801 1.0
H H52 4 0.3211 0.0156 0.0746 1.0
H H53 4 0.3387 0.3616 0.2673 1.0
H H54 4 0.3401 0.2032 0.1858 1.0
H H55 4 0.3482 0.4105 0.7837 1.0
H H56 4 0.3605 0.1385 0.4155 1.0
H H57 4 0.3706 0.2703 0.9072 1.0
H H58 4 0.3786 0.0645 0.6729 1.0
H H59 4 0.3808 0.4320 0.3141 1.0
H H60 4 0.3817 0.1290 0.1585 1.0
H H61 4 0.3841 0.1458 0.2488 1.0
H H62 4 0.3917 0.1991 0.7686 1.0
H H63 4 0.3968 0.4146 0.2280 1.0
H H64 4 0.4057 0.3196 0.4036 1.0
H H65 4 0.4096 0.2478 0.3484 1.0
H H66 4 0.4155 0.2199 0.5130 1.0
H H67 4 0.4228 0.3939 0.5389 1.0
H H68 4 0.4238 0.1844 0.6428 1.0
H H69 4 0.4312 0.3082 0.1394 1.0
H H70 4 0.4356 0.2360 0.0849 1.0
H H71 4 0.4489 0.3276 0.7630 1.0
H H72 4 0.4634 0.0068 0.9479 1.0
H H73 4 0.4707 0.4898 0.0327 1.0
H H74 4 0.4707 0.0462 0.2773 1.0
H H75 4 0.4848 0.3191 0.6389 1.0
H H76 4 0.4877 0.2775 0.4014 1.0
H H77 4 0.4923 0.4968 0.7325 1.0
C C78 4 0.0006 0.1051 0.4788 1.0
C C79 4 0.0060 0.4098 0.3864 1.0
C C80 4 0.0166 0.4310 0.7592 1.0
C C81 4 0.0170 0.2922 0.7585 1.0
C C82 4 0.0204 0.1583 0.7783 1.0
C C83 4 0.0300 0.0201 0.7735 1.0
C C84 4 0.0685 0.3625 0.8789 1.0
C C85 4 0.0942 0.4365 0.0750 1.0
C C86 4 0.1008 0.0979 0.6903 1.0
C C87 4 0.1072 0.1045 0.9767 1.0
C C88 4 0.1105 0.3701 0.1167 1.0
C C89 4 0.1348 0.3333 0.6023 1.0
C C90 4 0.1377 0.1722 0.0087 1.0
C C91 4 0.1479 0.2291 0.8088 1.0
C C92 4 0.1540 0.4746 0.0449 1.0
C C93 4 0.1547 0.1495 0.3021 1.0
C C94 4 0.1561 0.0534 0.9458 1.0
C C95 4 0.1618 0.1385 0.2247 1.0
C C96 4 0.1810 0.2139 0.5615 1.0
C C97 4 0.1868 0.3427 0.1279 1.0
C C98 4 0.1963 0.3614 0.3252 1.0
C C99 4 0.1976 0.1045 0.3589 1.0
C C100 4 0.1987 0.2822 0.7684 1.0
C C101 4 0.2031 0.4392 0.3175 1.0
C C102 4 0.2121 0.0829 0.2054 1.0
C C103 4 0.2168 0.1875 0.0100 1.0
C C104 4 0.2211 0.2552 0.6916 1.0
C C105 4 0.2269 0.3278 0.3947 1.0
C C106 4 0.2319 0.4490 0.0556 1.0
C C107 4 0.2366 0.0668 0.9454 1.0
C C108 4 0.2389 0.4827 0.3792 1.0
C C109 4 0.2458 0.3818 0.0985 1.0
C C110 4 0.2486 0.0464 0.3421 1.0
C C111 4 0.2544 0.0381 0.2633 1.0
C C112 4 0.2626 0.3722 0.4563 1.0
C C113 4 0.2645 0.1359 0.9788 1.0
C C114 4 0.2695 0.4511 0.4517 1.0
C C115 4 0.3272 0.4524 0.6731 1.0
C C116 4 0.3335 0.0514 0.4832 1.0
C C117 4 0.3403 0.0322 0.5611 1.0
C C118 4 0.3413 0.3668 0.9600 1.0
C C119 4 0.3477 0.4508 0.5983 1.0
C C120 4 0.3497 0.1138 0.8297 1.0
C C121 4 0.3632 0.1229 0.4679 1.0
C C122 4 0.3640 0.4072 0.7340 1.0
C C123 4 0.3674 0.0545 0.8831 1.0
C C124 4 0.3680 0.4345 0.9982 1.0
C C125 4 0.3743 0.0803 0.6204 1.0
C C126 4 0.3850 0.1688 0.1979 1.0
C C127 4 0.3869 0.3919 0.2767 1.0
C C128 4 0.3914 0.3152 0.9323 1.0
C C129 4 0.3964 0.1719 0.5261 1.0
C C130 4 0.4017 0.1509 0.6028 1.0
C C131 4 0.4067 0.1596 0.8048 1.0
C C132 4 0.4073 0.3985 0.5886 1.0
C C133 4 0.4232 0.3579 0.7218 1.0
C C134 4 0.4378 0.2928 0.3705 1.0
C C135 4 0.4446 0.3532 0.6483 1.0
C C136 4 0.4479 0.0454 0.9108 1.0
C C137 4 0.4493 0.4456 0.0066 1.0
C C138 4 0.4602 0.2616 0.1322 1.0
C C139 4 0.4717 0.3291 0.9413 1.0
C C140 4 0.4857 0.1474 0.8331 1.0
N N141 4 0.0334 0.3569 0.7969 1.0
N N142 4 0.0492 0.0970 0.7498 1.0
N N143 4 0.0611 0.2274 0.7784 1.0
N N144 4 0.1563 0.2557 0.6266 1.0
N N145 4 0.4535 0.3431 0.3078 1.0
N N146 4 0.4587 0.2115 0.1990 1.0
]
|
[0.207,0.578,0.592,0.256,0.254,0.457,0.508,0.354,0.322,0.411,0.461,0.648,0.39,0.384,0.416,0.464,0.262,0.42,0.419,0.494,1.0,0.911,0.899,0.849,0.842,0.842,0.832,0.824,0.817,0.778,0.764,0.759,0.701,0.7,0.652,0.638,0.592,0.558,0.558,0.527]
|
COD
|
2017622
|
C32H52N2
|
data_[H208C128N8]
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_12_12]
_cell_length_a [16.1689]
_cell_length_b [18.4642]
_cell_length_c [9.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H26C16N]
_chemical_formula_sum '[H208 C128 N8]'
_cell_volume [2952.4687]
_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 0.0050 0.3371 0.8308 0.346
H H1 4 0.0058 0.1807 0.1768 1.0
H H2 4 0.0068 0.1332 0.6669 1.0
H H3 4 0.0109 0.9138 0.8761 1.0
H H4 4 0.0123 0.2857 0.0296 1.0
H H5 4 0.0143 0.5751 0.7839 0.654
H H6 4 0.0144 0.6521 0.8466 0.654
H H7 4 0.0260 0.5847 0.7907 0.346
H H8 4 0.0296 0.7881 0.3119 1.0
H H9 4 0.0329 0.8039 0.7512 1.0
H H10 4 0.0352 0.3296 0.6332 0.346
H H11 4 0.0538 0.5860 0.3549 1.0
H H12 4 0.0544 0.1204 0.3728 1.0
H H13 4 0.0635 0.3792 0.6314 0.654
H H14 4 0.0731 0.4646 0.9436 1.0
H H15 4 0.0739 0.3109 0.2820 1.0
H H16 4 0.0800 0.9498 0.7879 1.0
H H17 4 0.0826 0.9329 0.4883 1.0
H H18 4 0.0828 0.6423 0.4624 1.0
H H19 4 0.0901 0.4091 0.1299 1.0
H H20 4 0.0919 0.9529 0.0733 1.0
H H21 4 0.0957 0.0595 0.1718 1.0
H H22 4 0.0989 0.3945 0.6483 0.346
H H23 4 0.0992 0.8080 0.5446 1.0
H H24 4 0.0995 0.4449 0.7108 0.654
H H25 4 0.0997 0.2786 0.8429 0.346
H H26 4 0.1004 0.1912 0.4149 1.0
H H27 4 0.1070 0.5331 0.5595 1.0
H H28 4 0.1085 0.8337 0.9675 1.0
H H29 4 0.1132 0.4607 0.3589 1.0
H H30 4 0.1162 0.2502 0.7264 0.654
H H31 4 0.1192 0.1245 0.0772 1.0
H H32 4 0.1221 0.5736 0.1485 1.0
H H33 4 0.1294 0.2391 0.6557 0.346
H H34 4 0.1608 0.5756 0.9248 1.0
H H35 4 0.1620 0.6828 0.0528 1.0
H H36 4 0.1633 0.8310 0.6555 1.0
H H37 4 0.1638 0.6967 0.8322 1.0
H H38 4 0.1677 0.3396 0.8317 0.346
H H39 4 0.1678 0.0229 0.9192 1.0
H H40 4 0.1698 0.2705 0.5999 0.654
H H41 4 0.1723 0.9106 0.1134 1.0
H H42 4 0.1769 0.1525 0.8626 1.0
H H43 4 0.1774 0.6321 0.7322 1.0
H H44 4 0.1778 0.8688 0.8781 1.0
H H45 4 0.1833 0.3552 0.8335 0.654
H H46 4 0.1874 0.3055 0.6280 0.346
H H47 4 0.1948 0.5613 0.5190 1.0
H H48 4 0.1955 0.9980 0.4787 1.0
H H49 4 0.1974 0.2233 0.1678 1.0
H H50 4 0.2019 0.2196 0.9508 1.0
H H51 4 0.2068 0.7065 0.4301 1.0
H H52 4 0.2106 0.3783 0.6882 0.654
H H53 4 0.2121 0.5631 0.2043 1.0
H H54 4 0.2148 0.7634 0.2222 1.0
H H55 4 0.2247 0.3961 0.3544 1.0
H H56 4 0.2277 0.2203 0.3184 1.0
H H57 4 0.2344 0.0235 0.1796 1.0
H H58 4 0.2368 0.1433 0.6229 1.0
H H59 4 0.2482 0.9797 0.9550 1.0
C C60 4 0.0203 0.2074 0.2579 1.0
C C61 4 0.0216 0.3872 0.8190 1.0
C C62 4 0.0381 0.3131 0.0963 1.0
C C63 4 0.0432 0.8514 0.7128 1.0
C C64 4 0.0477 0.2831 0.2163 1.0
C C65 4 0.0555 0.4167 0.9460 1.0
C C66 4 0.0618 0.9044 0.8270 1.0
C C67 4 0.0638 0.3831 0.0618 1.0
C C68 4 0.0702 0.3560 0.6958 0.346
C C69 4 0.0828 0.1627 0.3378 1.0
C C70 4 0.0859 0.3939 0.7182 0.654
C C71 4 0.1022 0.6059 0.3991 1.0
C C72 4 0.1128 0.8454 0.6096 1.0
C C73 4 0.1268 0.8786 0.9266 1.0
C C74 4 0.1277 0.9149 0.5363 1.0
C C75 4 0.1300 0.3093 0.7806 0.346
C C76 4 0.1391 0.0938 0.1498 1.0
C C77 4 0.1426 0.5440 0.4832 1.0
C C78 4 0.1442 0.9346 0.0393 1.0
C C79 4 0.1574 0.4780 0.4096 1.0
C C80 4 0.1673 0.2730 0.6977 1.0
C C81 4 0.1681 0.3529 0.7387 0.654
C C82 4 0.1711 0.5990 0.1795 1.0
C C83 4 0.1967 0.9982 0.9917 1.0
C C84 4 0.1975 0.9557 0.5297 1.0
C C85 4 0.2017 0.6582 0.8075 1.0
C C86 4 0.2044 0.6456 0.0666 1.0
C C87 4 0.2105 0.6059 0.9286 1.0
C C88 4 0.2164 0.0523 0.1018 1.0
C C89 4 0.2179 0.1914 0.2381 1.0
C C90 4 0.2211 0.1864 0.8816 1.0
C C91 4 0.2221 0.6788 0.3505 1.0
C C92 4 0.2264 0.4385 0.4048 1.0
C C93 4 0.2419 0.2285 0.7538 1.0
N N94 4 0.1504 0.6425 0.2974 1.0
N N95 4 0.1568 0.1379 0.2672 1.0
]
|
[0.212,0.234,0.122,0.201,0.215,0.24,0.222,0.206,0.123,0.198,0.342,0.305,0.3,0.099,0.257,0.267,0.318,0.326,0.234,0.425,1.0,0.619,0.496,0.401,0.339,0.272,0.266,0.253,0.253,0.242,0.231,0.212,0.201,0.185,0.182,0.174,0.159,0.149,0.147,0.139]
|
COD
|
2230633
|
C19H18O
|
data_[H72C76O4]
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 [11.7997]
_cell_length_b [8.9020]
_cell_length_c [17.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C19O]
_chemical_formula_sum '[H72 C76 O4]'
_cell_volume [1465.6755]
_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 0.0240 0.7327 0.7671 1.0
H H1 4 0.0661 0.6313 0.3926 1.0
H H2 4 0.1056 0.1219 0.0843 1.0
H H3 4 0.1067 0.0054 0.4343 1.0
H H4 4 0.1068 0.6766 0.6539 1.0
H H5 4 0.1498 0.7270 0.5894 1.0
H H6 4 0.1538 0.6571 0.1579 1.0
H H7 4 0.1561 0.2426 0.9550 1.0
H H8 4 0.1870 0.1038 0.8350 1.0
H H9 4 0.2457 0.6247 0.3148 1.0
H H10 4 0.2926 0.6667 0.0147 1.0
H H11 4 0.2998 0.6155 0.8288 1.0
H H12 4 0.3204 0.2439 0.1885 1.0
H H13 4 0.3442 0.6002 0.7154 1.0
H H14 4 0.3555 0.6746 0.4222 1.0
H H15 4 0.3870 0.7298 0.2315 1.0
H H16 4 0.4745 0.0847 0.3851 1.0
H H17 4 0.4947 0.1426 0.8508 1.0
C C18 4 0.0200 0.1823 0.1487 1.0
C C19 4 0.0453 0.2362 0.7234 1.0
C C20 4 0.1224 0.1763 0.1353 1.0
C C21 4 0.1693 0.7399 0.6504 1.0
C C22 4 0.1719 0.1592 0.7848 1.0
C C23 4 0.2011 0.0385 0.4749 1.0
C C24 4 0.2309 0.1886 0.4875 1.0
C C25 4 0.2505 0.2491 0.6973 1.0
C C26 4 0.2769 0.1640 0.7722 1.0
C C27 4 0.3121 0.5643 0.0230 1.0
C C28 4 0.3249 0.6973 0.7303 1.0
C C29 4 0.3423 0.6607 0.3627 1.0
C C30 4 0.3627 0.6896 0.8305 1.0
C C31 4 0.3725 0.2406 0.5486 1.0
C C32 4 0.4005 0.0969 0.0632 1.0
C C33 4 0.4166 0.0882 0.8365 1.0
C C34 4 0.4471 0.5467 0.3771 1.0
C C35 4 0.4516 0.5147 0.0832 1.0
C C36 4 0.4845 0.1368 0.5978 1.0
O O37 4 0.3020 0.0063 0.0284 1.0
]
|
[0.362,0.342,0.227,0.636,0.259,0.131,0.237,0.281,0.279,0.167,0.239,0.169,0.234,0.239,0.217,0.263,0.302,0.507,0.613,0.362,1.0,0.459,0.415,0.307,0.282,0.267,0.262,0.223,0.196,0.192,0.184,0.182,0.176,0.17,0.156,0.125,0.111,0.108,0.108,0.102]
|
COD
|
2019637
|
C11H13NO3S
|
data_[H26C22S2N2O6]
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]
_cell_length_a [5.3473]
_cell_length_b [13.0730]
_cell_length_c [8.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C11SNO3]
_chemical_formula_sum '[H26 C22 S2 N2 O6]'
_cell_volume [570.6008]
_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 0.0248 0.4897 0.7640 1.0
H H1 2 0.0562 0.9649 0.9391 0.185
H H2 2 0.1084 0.6769 0.6339 1.0
H H3 2 0.1245 0.1854 0.9715 0.185
H H4 2 0.1365 0.1079 0.4142 1.0
H H5 2 0.1702 0.5850 0.8554 1.0
H H6 2 0.1850 0.2225 0.6620 1.0
H H7 2 0.1892 0.7732 0.0763 0.815
H H8 2 0.2118 0.1864 0.0248 0.815
H H9 2 0.2302 0.8029 0.0342 0.185
H H10 2 0.3878 0.5474 0.2464 1.0
H H11 2 0.4190 0.9664 0.6566 1.0
H H12 2 0.4439 0.9078 0.4046 1.0
H H13 2 0.4540 0.4449 0.8484 1.0
H H14 2 0.4600 0.0446 0.2285 1.0
H H15 2 0.4857 0.7882 0.7864 0.815
C C16 2 0.0330 0.4040 0.0893 0.185
C C17 2 0.0500 0.6073 0.6079 1.0
C C18 2 0.0510 0.7998 0.9983 0.815
C C19 2 0.0590 0.8148 0.9820 0.185
C C20 2 0.1234 0.5769 0.4525 1.0
C C21 2 0.1320 0.2450 0.0330 0.185
C C22 2 0.1499 0.5425 0.7585 1.0
C C23 2 0.1760 0.2517 0.0572 0.815
C C24 2 0.1945 0.3485 0.5845 1.0
C C25 2 0.2590 0.4022 0.2030 1.0
C C26 2 0.3475 0.3102 0.1668 0.815
C C27 2 0.3869 0.4363 0.5964 1.0
C C28 2 0.4003 0.4850 0.3103 1.0
C C29 2 0.4069 0.4926 0.7578 1.0
S S30 2 0.0508 0.9171 0.9059 0.815
S S31 2 0.3899 0.2854 0.1847 0.185
N N32 2 0.3079 0.5062 0.4586 1.0
O O33 2 0.0246 0.6216 0.3225 1.0
O O34 2 0.0284 0.8549 0.4871 1.0
O O35 2 0.3007 0.2686 0.6699 1.0
]
|
[0.243,0.199,0.249,0.31,0.377,0.193,0.193,0.577,0.484,0.242,0.19,0.213,0.26,0.582,0.354,0.415,0.49,0.373,0.431,0.253,1.0,0.923,0.913,0.877,0.874,0.769,0.747,0.676,0.668,0.61,0.551,0.377,0.373,0.361,0.349,0.348,0.345,0.314,0.31,0.301]
|
COD
|
2218740
|
C26H44CoF6P3
|
data_[Co4P12H176C104F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.7733]
_cell_length_b [10.4660]
_cell_length_c [20.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP3H44(C13F3)2]
_chemical_formula_sum '[Co4 P12 H176 C104 F24]'
_cell_volume [3085.3778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4103 0.6536 0.0761 1.0
P P1 4 0.1720 0.6096 0.9733 1.0
P P2 4 0.3465 0.1708 0.3169 1.0
P P3 4 0.4246 0.1517 0.0954 1.0
H H4 4 0.0061 0.5928 0.2591 1.0
H H5 4 0.0116 0.1695 0.1077 1.0
H H6 4 0.0265 0.6197 0.8581 1.0
H H7 4 0.0324 0.5440 0.3830 1.0
H H8 4 0.0347 0.0880 0.4345 1.0
H H9 4 0.0350 0.7256 0.2427 1.0
H H10 4 0.0385 0.1901 0.9549 1.0
H H11 4 0.0500 0.2160 0.2458 1.0
H H12 4 0.0603 0.1511 0.5507 1.0
H H13 4 0.0714 0.2202 0.8984 1.0
H H14 4 0.0928 0.6337 0.4531 1.0
H H15 4 0.1070 0.6118 0.8414 1.0
H H16 4 0.1191 0.0271 0.5630 1.0
H H17 4 0.1375 0.5329 0.6027 1.0
H H18 4 0.1394 0.6710 0.3694 1.0
H H19 4 0.1457 0.1873 0.9836 1.0
H H20 4 0.1506 0.5578 0.7298 1.0
H H21 4 0.1625 0.0870 0.4151 1.0
H H22 4 0.1688 0.1608 0.5850 1.0
H H23 4 0.1752 0.0714 0.8398 1.0
H H24 4 0.1766 0.5761 0.2462 1.0
H H25 4 0.1907 0.1431 0.7425 1.0
H H26 4 0.1931 0.6618 0.6214 1.0
H H27 4 0.2068 0.1480 0.1982 1.0
H H28 4 0.2130 0.6803 0.7490 1.0
H H29 4 0.2295 0.5401 0.6007 1.0
H H30 4 0.2316 0.0993 0.5033 1.0
H H31 4 0.2359 0.1964 0.8648 1.0
H H32 4 0.2437 0.5464 0.2168 1.0
H H33 4 0.2502 0.5632 0.8047 1.0
H H34 4 0.2847 0.0632 0.8940 1.0
H H35 4 0.2856 0.5910 0.3010 1.0
H H36 4 0.2919 0.6470 0.5038 1.0
H H37 4 0.2926 0.1402 0.1880 1.0
H H38 4 0.3197 0.5708 0.7320 1.0
H H39 4 0.3358 0.1405 0.7516 1.0
H H40 4 0.3383 0.0189 0.4598 1.0
H H41 4 0.3482 0.7077 0.1706 1.0
H H42 4 0.3629 0.0269 0.6450 1.0
H H43 4 0.3865 0.1120 0.8388 1.0
H H44 4 0.4473 0.6507 0.5081 1.0
H H45 4 0.4760 0.6206 0.9807 1.0
H H46 4 0.4831 0.5554 0.8508 1.0
H H47 4 0.4932 0.6739 0.6921 1.0
C C48 4 0.0110 0.6826 0.2699 1.0
C C49 4 0.0448 0.6312 0.4000 1.0
C C50 4 0.0775 0.7041 0.3551 1.0
C C51 4 0.0868 0.2288 0.9499 1.0
C C52 4 0.0877 0.6535 0.8728 1.0
C C53 4 0.0948 0.1294 0.4705 1.0
C C54 4 0.1124 0.1159 0.5495 1.0
C C55 4 0.1712 0.0658 0.4640 1.0
C C56 4 0.1989 0.5705 0.6259 1.0
C C57 4 0.2138 0.5887 0.7523 1.0
C C58 4 0.2339 0.1080 0.8517 1.0
C C59 4 0.2367 0.5421 0.2598 1.0
C C60 4 0.2436 0.0970 0.7846 1.0
C C61 4 0.2571 0.5333 0.7102 1.0
C C62 4 0.2685 0.1104 0.2188 1.0
C C63 4 0.2808 0.6513 0.9783 1.0
C C64 4 0.3199 0.7221 0.4951 1.0
C C65 4 0.3333 0.1557 0.7967 1.0
C C66 4 0.3452 0.5730 0.9706 1.0
C C67 4 0.4006 0.6695 0.1693 1.0
C C68 4 0.4057 0.7239 0.4973 1.0
C C69 4 0.4086 0.5405 0.1552 1.0
C C70 4 0.4214 0.6501 0.9820 1.0
C C71 4 0.4593 0.1458 0.3255 1.0
C C72 4 0.4808 0.7346 0.1814 1.0
C C73 4 0.4938 0.5249 0.1578 1.0
F F74 4 0.3249 0.0888 0.0422 1.0
F F75 4 0.3848 0.2383 0.1349 1.0
F F76 4 0.4003 0.2385 0.5350 1.0
F F77 4 0.4491 0.0441 0.1570 1.0
F F78 4 0.4660 0.0666 0.0572 1.0
F F79 4 0.4753 0.7151 0.3515 1.0
]
|
[0.398,0.219,0.242,0.294,0.155,0.109,0.347,0.213,0.289,0.188,0.248,0.193,0.526,0.344,0.315,0.297,0.551,0.151,0.899,0.649,1.0,0.865,0.54,0.4,0.392,0.242,0.211,0.171,0.166,0.153,0.151,0.147,0.146,0.142,0.142,0.113,0.111,0.105,0.102,0.101]
|
COD
|
2201875
|
C13H15NO6
|
data_[H60C52N4O24]
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 [12.3080]
_cell_length_b [5.9942]
_cell_length_c [20.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13NO6]
_chemical_formula_sum '[H60 C52 N4 O24]'
_cell_volume [1315.5242]
_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 0.0181 0.5142 0.1264 1.0
H H1 4 0.0416 0.1048 0.8230 1.0
H H2 4 0.0430 0.2447 0.2154 1.0
H H3 4 0.0928 0.5712 0.0002 1.0
H H4 4 0.1409 0.0730 0.0759 1.0
H H5 4 0.1488 0.1896 0.9488 1.0
H H6 4 0.1858 0.6729 0.5981 1.0
H H7 4 0.2735 0.0394 0.2877 1.0
H H8 4 0.2985 0.0662 0.6884 1.0
H H9 4 0.3033 0.1619 0.3928 1.0
H H10 4 0.3336 0.1148 0.0637 1.0
H H11 4 0.3884 0.6382 0.4341 1.0
H H12 4 0.3918 0.7490 0.0900 1.0
H H13 4 0.4016 0.7309 0.6644 1.0
H H14 4 0.4859 0.6092 0.6458 1.0
C C15 4 0.0006 0.7116 0.3354 1.0
C C16 4 0.0155 0.6273 0.8886 1.0
C C17 4 0.0509 0.5027 0.3585 1.0
C C18 4 0.0810 0.6797 0.9645 1.0
C C19 4 0.1149 0.0483 0.9339 1.0
C C20 4 0.1290 0.6094 0.4874 1.0
C C21 4 0.1888 0.5453 0.5694 1.0
C C22 4 0.3027 0.5659 0.8260 1.0
C C23 4 0.3202 0.0109 0.3923 1.0
C C24 4 0.3223 0.7058 0.3030 1.0
C C25 4 0.3228 0.0331 0.1023 1.0
C C26 4 0.3561 0.1856 0.1695 1.0
C C27 4 0.3624 0.6048 0.9660 1.0
N N28 4 0.4092 0.6587 0.6282 1.0
O O29 4 0.2883 0.6794 0.2349 1.0
O O30 4 0.2887 0.1326 0.6504 1.0
O O31 4 0.3621 0.5013 0.0185 1.0
O O32 4 0.3732 0.5538 0.3524 1.0
O O33 4 0.3982 0.6878 0.4744 1.0
O O34 4 0.4351 0.1386 0.2318 1.0
]
|
[0.533,0.698,0.516,0.507,0.511,0.507,0.73,0.706,0.147,0.697,0.426,0.586,0.25,0.221,0.295,0.738,0.348,0.527,0.596,0.47,1.0,0.738,0.727,0.471,0.245,0.237,0.221,0.205,0.194,0.182,0.159,0.152,0.151,0.146,0.137,0.133,0.131,0.127,0.126,0.123]
|
COD
|
2201205
|
C9H15NO6S
|
data_[H60C36S4N4O24]
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 [11.0700]
_cell_length_b [5.7460]
_cell_length_c [19.6970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C9SNO6]
_chemical_formula_sum '[H60 C36 S4 N4 O24]'
_cell_volume [1223.9451]
_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 0.0078 0.0365 0.7007 1.0
H H1 4 0.0138 0.2122 0.9628 1.0
H H2 4 0.0655 0.7468 0.1122 1.0
H H3 4 0.0681 0.1497 0.8979 1.0
H H4 4 0.0837 0.7464 0.8163 1.0
H H5 4 0.1472 0.0566 0.2473 1.0
H H6 4 0.1708 0.2129 0.3141 1.0
H H7 4 0.2570 0.5334 0.2198 1.0
H H8 4 0.2879 0.5915 0.6164 1.0
H H9 4 0.3058 0.6906 0.5157 1.0
H H10 4 0.3077 0.6127 0.8669 1.0
H H11 4 0.3835 0.2482 0.3501 1.0
H H12 4 0.3917 0.1441 0.5205 1.0
H H13 4 0.3960 0.1843 0.2806 1.0
H H14 4 0.4710 0.0688 0.3407 1.0
C C15 4 0.0165 0.2435 0.4162 1.0
C C16 4 0.0734 0.5823 0.8252 1.0
C C17 4 0.1700 0.0536 0.2977 1.0
C C18 4 0.2998 0.5484 0.8200 1.0
C C19 4 0.3089 0.0286 0.0894 1.0
C C20 4 0.3211 0.5342 0.5262 1.0
C C21 4 0.3235 0.2394 0.6240 1.0
C C22 4 0.3298 0.7416 0.7734 1.0
C C23 4 0.3554 0.1060 0.9701 1.0
S S24 4 0.0784 0.5442 0.9164 1.0
N N25 4 0.3974 0.1312 0.3232 1.0
O O26 4 0.2349 0.6339 0.2441 1.0
O O27 4 0.2836 0.2254 0.6787 1.0
O O28 4 0.3434 0.0188 0.9120 1.0
O O29 4 0.3743 0.0739 0.5985 1.0
O O30 4 0.4000 0.1872 0.4820 1.0
O O31 4 0.4326 0.7239 0.2670 1.0
]
|
[0.527,0.538,0.361,0.431,0.355,0.194,0.365,0.379,0.263,0.206,0.399,0.48,0.456,0.621,0.268,0.404,0.969,0.286,0.638,0.586,1.0,0.793,0.369,0.361,0.359,0.356,0.303,0.231,0.226,0.22,0.214,0.188,0.187,0.173,0.172,0.168,0.166,0.164,0.158,0.152]
|
COD
|
1566718
|
C21H18N2O
|
data_[H144C168N16O8]
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 [30.3989]
_cell_length_b [8.7177]
_cell_length_c [14.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C21N2O]
_chemical_formula_sum '[H144 C168 N16 O8]'
_cell_volume [3366.3098]
_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 0.0052 0.3247 0.1781 1.0
H H1 8 0.0264 0.4069 0.4287 1.0
H H2 8 0.0340 0.0926 0.3840 1.0
H H3 8 0.0587 0.1326 0.7547 1.0
H H4 8 0.0595 0.4713 0.7304 1.0
H H5 8 0.0754 0.2162 0.4124 1.0
H H6 8 0.0965 0.2740 0.0899 1.0
H H7 8 0.1013 0.3975 0.9029 1.0
H H8 8 0.1125 0.0536 0.9529 1.0
H H9 8 0.1572 0.1962 0.2758 1.0
H H10 8 0.1614 0.4457 0.5977 1.0
H H11 8 0.1795 0.1369 0.9299 1.0
H H12 8 0.1816 0.4065 0.0667 1.0
H H13 8 0.1970 0.2648 0.4496 1.0
H H14 8 0.2011 0.1257 0.7329 1.0
H H15 8 0.2114 0.4401 0.5900 1.0
H H16 8 0.2324 0.4620 0.2910 1.0
H H17 8 0.2431 0.4072 0.9417 1.0
C C18 8 0.0100 0.3116 0.3977 1.0
C C19 8 0.0124 0.2244 0.9544 1.0
C C20 8 0.0292 0.2810 0.0654 1.0
C C21 8 0.0374 0.1706 0.5950 1.0
C C22 8 0.0482 0.1831 0.4261 1.0
C C23 8 0.0652 0.1473 0.5402 1.0
C C24 8 0.0680 0.1290 0.6998 1.0
C C25 8 0.0769 0.2984 0.1233 1.0
C C26 8 0.0872 0.4748 0.2740 1.0
C C27 8 0.1028 0.3511 0.2332 1.0
C C28 8 0.1123 0.4814 0.8781 1.0
C C29 8 0.1437 0.0344 0.0044 1.0
C C30 8 0.1450 0.2763 0.3012 1.0
C C31 8 0.1502 0.0443 0.5946 1.0
C C32 8 0.1532 0.4402 0.4460 1.0
C C33 8 0.1693 0.3187 0.4056 1.0
C C34 8 0.1793 0.4838 0.5605 1.0
C C35 8 0.1838 0.0847 0.9910 1.0
C C36 8 0.1967 0.0725 0.6721 1.0
C C37 8 0.2300 0.0582 0.0673 1.0
C C38 8 0.2363 0.0201 0.6574 1.0
N N39 8 0.1090 0.0945 0.6103 1.0
N N40 8 0.1111 0.0845 0.7106 1.0
O O41 8 0.0390 0.2228 0.9089 1.0
]
|
[0.588,0.43,0.569,0.567,0.732,0.318,0.341,0.929,0.314,0.981,0.592,0.251,0.371,0.567,0.301,0.63,0.953,0.392,0.625,0.288,1.0,0.822,0.789,0.772,0.728,0.665,0.641,0.611,0.494,0.478,0.465,0.459,0.453,0.432,0.425,0.416,0.41,0.394,0.382,0.368]
|
COD
|
2207065
|
C21H22O2
|
data_[H88C84O8]
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 [7.9380]
_cell_length_b [9.3745]
_cell_length_c [22.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C21O2]
_chemical_formula_sum '[H88 C84 O8]'
_cell_volume [1674.3695]
_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 0.0003 0.6135 0.6176 1.0
H H1 4 0.0047 0.5647 0.7445 1.0
H H2 4 0.0558 0.5141 0.4286 1.0
H H3 4 0.0648 0.6097 0.8541 1.0
H H4 4 0.1115 0.7045 0.7350 1.0
H H5 4 0.1145 0.1683 0.5560 1.0
H H6 4 0.1580 0.6284 0.1002 1.0
H H7 4 0.1604 0.5539 0.7101 1.0
H H8 4 0.1654 0.1305 0.3231 1.0
H H9 4 0.1717 0.7497 0.8448 1.0
H H10 4 0.1994 0.0826 0.9081 1.0
H H11 4 0.2090 0.6672 0.0049 1.0
H H12 4 0.2199 0.1597 0.2252 1.0
H H13 4 0.2590 0.6277 0.8897 1.0
H H14 4 0.2771 0.1376 0.4308 1.0
H H15 4 0.2825 0.2016 0.6503 1.0
H H16 4 0.3032 0.5350 0.4997 1.0
H H17 4 0.3264 0.2252 0.7697 1.0
H H18 4 0.3569 0.6162 0.7988 1.0
H H19 4 0.3829 0.5440 0.3099 1.0
H H20 4 0.4768 0.5644 0.5938 1.0
H H21 4 0.4918 0.6728 0.9897 1.0
C C22 4 0.0842 0.0825 0.9174 1.0
C C23 4 0.1188 0.6016 0.7425 1.0
C C24 4 0.1789 0.6466 0.8520 1.0
C C25 4 0.1862 0.2500 0.0640 1.0
C C26 4 0.1894 0.1501 0.0190 1.0
C C27 4 0.2435 0.5728 0.8013 1.0
C C28 4 0.2727 0.6309 0.0940 1.0
C C29 4 0.2730 0.0895 0.3137 1.0
C C30 4 0.2871 0.2305 0.1200 1.0
C C31 4 0.2988 0.0325 0.0302 1.0
C C32 4 0.3028 0.6538 0.0374 1.0
C C33 4 0.3150 0.1718 0.2601 1.0
C C34 4 0.3749 0.5878 0.2026 1.0
C C35 4 0.3912 0.1365 0.4240 1.0
C C36 4 0.3964 0.1113 0.1328 1.0
C C37 4 0.4012 0.0151 0.0865 1.0
C C38 4 0.4104 0.6117 0.1421 1.0
C C39 4 0.4185 0.1144 0.3666 1.0
C C40 4 0.4709 0.6568 0.0284 1.0
C C41 4 0.4814 0.1168 0.2456 1.0
C C42 4 0.4907 0.5869 0.3089 1.0
O O43 4 0.0811 0.1782 0.9658 1.0
O O44 4 0.2319 0.5468 0.2087 1.0
]
|
[0.282,0.426,0.215,0.342,0.273,0.389,0.194,0.168,0.844,0.377,0.456,0.845,0.254,0.286,0.329,0.449,0.561,0.351,0.494,0.871,1.0,0.709,0.532,0.52,0.451,0.394,0.383,0.341,0.326,0.267,0.265,0.253,0.229,0.226,0.22,0.218,0.214,0.21,0.205,0.195]
|
COD
|
2017948
|
C11H18N2O2
|
data_[H144C88N16O16]
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 [10.1080]
_cell_length_b [21.8240]
_cell_length_c [10.3930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C11(NO)2]
_chemical_formula_sum '[H144 C88 N16 O16]'
_cell_volume [2290.4474]
_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 0.0080 0.5147 0.7943 1.0
H H1 4 0.0090 0.5993 0.2150 1.0
H H2 4 0.0218 0.0836 0.7509 1.0
H H3 4 0.0294 0.1116 0.0847 1.0
H H4 4 0.0613 0.2002 0.8666 1.0
H H5 4 0.0842 0.5433 0.6766 1.0
H H6 4 0.0958 0.5675 0.4393 1.0
H H7 4 0.1080 0.6914 0.9002 1.0
H H8 4 0.1161 0.6402 0.4330 1.0
H H9 4 0.1235 0.2406 0.5422 1.0
H H10 4 0.1453 0.7257 0.2593 1.0
H H11 4 0.1575 0.1993 0.4203 1.0
H H12 4 0.1933 0.2164 0.7941 1.0
H H13 4 0.1974 0.1123 0.8948 1.0
H H14 4 0.2190 0.0585 0.6600 1.0
H H15 4 0.2272 0.5433 0.8583 1.0
H H16 4 0.2335 0.0277 0.0206 1.0
H H17 4 0.2420 0.0764 0.4520 1.0
H H18 4 0.2432 0.7291 0.5893 1.0
H H19 4 0.2772 0.7305 0.3498 1.0
H H20 4 0.2842 0.6107 0.6273 1.0
H H21 4 0.2940 0.5865 0.0450 1.0
H H22 4 0.3235 0.2113 0.1793 1.0
H H23 4 0.3405 0.1980 0.5691 1.0
H H24 4 0.3478 0.1006 0.6810 1.0
H H25 4 0.3538 0.7245 0.1468 1.0
H H26 4 0.3542 0.0347 0.9270 1.0
H H27 4 0.3630 0.0279 0.6662 1.0
H H28 4 0.3742 0.5022 0.5595 1.0
H H29 4 0.3827 0.2320 0.4404 1.0
H H30 4 0.3874 0.5948 0.7438 1.0
H H31 4 0.4514 0.6805 0.6099 1.0
H H32 4 0.4578 0.6943 0.7614 1.0
H H33 4 0.4589 0.2055 0.1061 1.0
H H34 4 0.4700 0.0947 0.0832 1.0
H H35 4 0.4810 0.5840 0.2190 1.0
C C36 4 0.0469 0.5522 0.7600 1.0
C C37 4 0.0643 0.6055 0.3981 1.0
C C38 4 0.1051 0.5832 0.9877 1.0
C C39 4 0.1558 0.5751 0.8533 1.0
C C40 4 0.1577 0.2074 0.8792 1.0
C C41 4 0.1736 0.6893 0.8376 1.0
C C42 4 0.1809 0.2374 0.4677 1.0
C C43 4 0.1981 0.5942 0.2138 1.0
C C44 4 0.2163 0.6342 0.8041 1.0
C C45 4 0.2221 0.7479 0.7831 1.0
C C46 4 0.2223 0.1504 0.9328 1.0
C C47 4 0.3033 0.7378 0.6650 1.0
C C48 4 0.3115 0.0639 0.6379 1.0
C C49 4 0.3120 0.1498 0.0299 1.0
C C50 4 0.3238 0.6260 0.7100 1.0
C C51 4 0.3254 0.2349 0.5150 1.0
C C52 4 0.3297 0.0327 0.0171 1.0
C C53 4 0.3351 0.0862 0.2261 1.0
C C54 4 0.3614 0.2078 0.0933 1.0
C C55 4 0.3714 0.0914 0.0854 1.0
C C56 4 0.3972 0.6853 0.6863 1.0
C C57 4 0.4347 0.0751 0.4482 1.0
N N58 4 0.0796 0.6015 0.2603 1.0
N N59 4 0.2055 0.5868 0.0802 1.0
N N60 4 0.3185 0.0709 0.4991 1.0
N N61 4 0.4386 0.0823 0.3129 1.0
O O62 4 0.0123 0.0858 0.4887 1.0
O O63 4 0.2184 0.0845 0.2564 1.0
O O64 4 0.3029 0.5935 0.2802 1.0
O O65 4 0.4586 0.5732 0.9895 1.0
]
|
[0.215,0.195,0.355,0.166,0.697,0.384,0.161,0.18,0.386,0.811,0.486,0.3,0.491,0.619,0.215,0.296,0.312,0.711,0.352,0.253,1.0,0.619,0.577,0.515,0.461,0.423,0.409,0.369,0.368,0.363,0.267,0.252,0.244,0.22,0.217,0.212,0.186,0.172,0.155,0.147]
|
COD
|
1543890
|
C14H15N3O4
|
data_[H30C28N6O8]
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 [7.9359]
_cell_length_b [9.6283]
_cell_length_c [9.6807]
_cell_angle_alpha [88.0100]
_cell_angle_beta [74.9360]
_cell_angle_gamma [81.5610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C14N3O4]
_chemical_formula_sum '[H30 C28 N6 O8]'
_cell_volume [706.5378]
_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 0.0221 0.5248 0.2881 1.0
H H1 2 0.0412 0.5243 0.8397 1.0
H H2 2 0.0649 0.0098 0.2795 1.0
H H3 2 0.1419 0.9040 0.9677 1.0
H H4 2 0.1451 0.2409 0.2099 1.0
H H5 2 0.1553 0.9901 0.4063 1.0
H H6 2 0.1765 0.0419 0.9002 1.0
H H7 2 0.1770 0.2849 0.5506 1.0
H H8 2 0.2105 0.8810 0.2804 1.0
H H9 2 0.3431 0.4783 0.8360 1.0
H H10 2 0.3558 0.3691 0.0900 1.0
H H11 2 0.3622 0.7281 0.9640 1.0
H H12 2 0.3681 0.5826 0.2940 1.0
H H13 2 0.4650 0.2247 0.4192 1.0
H H14 2 0.4794 0.0832 0.7835 1.0
C C15 2 0.0415 0.4432 0.7829 1.0
C C16 2 0.0605 0.6594 0.1197 1.0
C C17 2 0.1732 0.9783 0.3052 1.0
C C18 2 0.2294 0.3919 0.7052 1.0
C C19 2 0.2631 0.2015 0.1870 1.0
C C20 2 0.2682 0.3136 0.5814 1.0
C C21 2 0.3121 0.0628 0.2261 1.0
C C22 2 0.3670 0.4283 0.7510 1.0
C C23 2 0.3858 0.9109 0.8828 1.0
C C24 2 0.3883 0.2771 0.1159 1.0
C C25 2 0.4282 0.6802 0.4506 1.0
C C26 2 0.4397 0.2773 0.5027 1.0
C C27 2 0.4603 0.6075 0.3262 1.0
C C28 2 0.4862 0.0086 0.1910 1.0
N N29 2 0.2147 0.9577 0.9214 1.0
N N30 2 0.2462 0.7107 0.5390 1.0
N N31 2 0.4395 0.7785 0.9183 1.0
O O32 2 0.0153 0.2265 0.9070 1.0
O O33 2 0.1296 0.6723 0.4977 1.0
O O34 2 0.2198 0.7713 0.6516 1.0
O O35 2 0.2221 0.6163 0.0705 1.0
]
|
[0.233,0.323,0.232,0.314,0.297,0.33,0.312,0.414,0.188,0.544,0.296,0.459,0.511,0.249,0.499,0.566,0.349,0.514,0.378,0.349,1.0,0.733,0.578,0.426,0.343,0.25,0.241,0.2,0.181,0.18,0.177,0.175,0.174,0.166,0.153,0.152,0.128,0.128,0.108,0.107]
|
COD
|
2021930
|
C24H19N3O
|
data_[H152C192N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.3580]
_cell_length_b [8.3580]
_cell_length_c [54.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H19C24N3O]
_chemical_formula_sum '[H152 C192 N24 O8]'
_cell_volume [3819.0714]
_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 0.0017 0.7567 0.2360 1.0
H H1 8 0.0102 0.8752 0.1833 1.0
H H2 8 0.0112 0.9027 0.2982 1.0
H H3 8 0.0310 0.2142 0.2489 1.0
H H4 8 0.0322 0.2216 0.6242 1.0
H H5 8 0.0357 0.8328 0.3245 1.0
H H6 8 0.0366 0.2953 0.5568 1.0
H H7 8 0.0393 0.3422 0.9259 1.0
H H8 8 0.0572 0.1799 0.8643 1.0
H H9 8 0.0911 0.3778 0.3544 1.0
H H10 8 0.0947 0.3496 0.7720 1.0
H H11 8 0.0953 0.1585 0.9733 1.0
H H12 8 0.0960 0.3820 0.4572 1.0
H H13 8 0.1258 0.8192 0.0278 1.0
H H14 8 0.1294 0.3248 0.2134 1.0
H H15 8 0.1340 0.8641 0.5846 1.0
H H16 8 0.1399 0.1653 0.4148 1.0
H H17 8 0.1722 0.2865 0.6594 1.0
H H18 8 0.2191 0.2745 0.1085 1.0
C C19 8 0.0083 0.6302 0.6502 1.0
C C20 8 0.0092 0.6472 0.2387 1.0
C C21 8 0.0148 0.3983 0.9117 1.0
C C22 8 0.0165 0.1422 0.0556 1.0
C C23 8 0.0232 0.1849 0.5565 1.0
C C24 8 0.0252 0.3250 0.6304 1.0
C C25 8 0.0262 0.3243 0.2466 1.0
C C26 8 0.0268 0.8899 0.6759 1.0
C C27 8 0.0277 0.9293 0.3151 1.0
C C28 8 0.0313 0.2045 0.1553 1.0
C C29 8 0.0347 0.3189 0.0557 1.0
C C30 8 0.0396 0.5797 0.7647 1.0
C C31 8 0.0485 0.0937 0.9615 1.0
C C32 8 0.0491 0.4165 0.7604 1.0
C C33 8 0.0517 0.4230 0.4715 1.0
C C34 8 0.0651 0.4333 0.3686 1.0
C C35 8 0.0725 0.9186 0.9269 1.0
C C36 8 0.0735 0.8834 0.0392 1.0
C C37 8 0.0744 0.4114 0.1287 1.0
C C38 8 0.0845 0.3905 0.2253 1.0
C C39 8 0.0923 0.1002 0.4266 1.0
C C40 8 0.1009 0.6474 0.7877 1.0
C C41 8 0.1097 0.3641 0.6518 1.0
C C42 8 0.1341 0.1582 0.1370 1.0
N N43 8 0.0777 0.7956 0.7931 1.0
N N44 8 0.1557 0.8383 0.8150 1.0
N N45 8 0.1592 0.2792 0.1213 1.0
O O46 8 0.0419 0.5961 0.5694 1.0
]
|
[0.221,0.236,0.287,0.247,0.29,0.119,0.31,0.166,0.239,0.293,0.293,0.215,0.253,0.242,0.481,0.335,0.402,0.246,0.186,0.267,1.0,0.969,0.371,0.341,0.291,0.271,0.247,0.211,0.202,0.18,0.178,0.164,0.158,0.139,0.135,0.13,0.127,0.123,0.118,0.115]
|
COD
|
2202990
|
C10H8CdCl2N2
|
data_[Cd4H32C40N8Cl8]
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 [C2/c]
_cell_length_a [17.5517]
_cell_length_b [9.3166]
_cell_length_c [7.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C10(NCl)2]
_chemical_formula_sum '[Cd4 H32 C40 N8 Cl8]'
_cell_volume [1095.7563]
_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 0.0000 0.0865 0.7500 1.0
H H1 8 0.0623 0.3634 0.3440 1.0
H H2 8 0.1737 0.1989 0.0736 1.0
H H3 8 0.1949 0.3762 0.5681 1.0
H H4 8 0.2486 0.0977 0.8172 1.0
C C5 8 0.0426 0.4218 0.8253 1.0
C C6 8 0.0861 0.4518 0.3904 1.0
C C7 8 0.1513 0.2879 0.0256 1.0
C C8 8 0.1646 0.4596 0.5242 1.0
C C9 8 0.1982 0.4094 0.0928 1.0
N N10 8 0.0746 0.2934 0.8936 1.0
Cl Cl11 8 0.0931 0.0832 0.5119 1.0
]
|
[0.566,0.729,0.295,0.505,0.985,0.5,0.896,0.773,0.674,0.308,0.62,0.487,0.679,0.244,0.787,0.524,0.733,0.65,0.677,0.322,1.0,0.445,0.438,0.321,0.283,0.243,0.238,0.223,0.218,0.216,0.213,0.192,0.191,0.189,0.188,0.168,0.162,0.157,0.146,0.146]
|
COD
|
2014245
|
C12H17NO5
|
data_[H34C24N2O10]
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]
_cell_length_a [6.3350]
_cell_length_b [13.7876]
_cell_length_c [7.5572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C12NO5]
_chemical_formula_sum '[H34 C24 N2 O10]'
_cell_volume [628.1031]
_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 0.0159 0.7873 0.3745 1.0
H H1 2 0.0308 0.3772 0.5090 1.0
H H2 2 0.0686 0.3881 0.7274 1.0
H H3 2 0.1389 0.2085 0.2641 1.0
H H4 2 0.1637 0.0250 0.0041 1.0
H H5 2 0.1919 0.0262 0.3308 1.0
H H6 2 0.2024 0.2246 0.9772 1.0
H H7 2 0.2111 0.0194 0.5314 1.0
H H8 2 0.2173 0.6675 0.0276 1.0
H H9 2 0.2243 0.5984 0.6185 0.87
H H10 2 0.2255 0.4639 0.1135 1.0
H H11 2 0.2420 0.5707 0.5160 0.13
H H12 2 0.2627 0.8933 0.7846 1.0
H H13 2 0.3138 0.8719 0.3200 1.0
H H14 2 0.3798 0.2818 0.5275 1.0
H H15 2 0.4143 0.0203 0.4724 1.0
H H16 2 0.4350 0.6089 0.1420 1.0
H H17 2 0.4956 0.3198 0.9515 1.0
C C18 2 0.0235 0.8580 0.3879 1.0
C C19 2 0.1074 0.5552 0.2801 1.0
C C20 2 0.1460 0.5275 0.0962 1.0
C C21 2 0.2612 0.2455 0.2542 1.0
C C22 2 0.2629 0.8911 0.4278 1.0
C C23 2 0.2915 0.6035 0.0421 1.0
C C24 2 0.2978 0.2559 0.0841 1.0
C C25 2 0.3327 0.5755 0.8615 1.0
C C26 2 0.3839 0.8557 0.7739 1.0
C C27 2 0.4042 0.2897 0.4105 1.0
C C28 2 0.4176 0.8451 0.6015 1.0
C C29 2 0.4729 0.3116 0.0691 1.0
N N30 2 0.2708 0.0000 0.4420 1.0
O O31 2 0.0580 0.0170 0.0478 1.0
O O32 2 0.0872 0.0644 0.7192 1.0
O O33 2 0.1887 0.6131 0.7133 1.0
O O34 2 0.2791 0.5656 0.4189 1.0
O O35 2 0.4823 0.5216 0.8554 1.0
]
|
[0.54,0.35,0.363,0.404,0.192,0.503,0.367,0.846,0.519,0.889,0.254,0.515,0.507,0.442,0.581,0.523,0.384,0.497,0.284,0.62,1.0,0.794,0.755,0.751,0.714,0.694,0.67,0.584,0.567,0.49,0.486,0.377,0.363,0.355,0.348,0.335,0.334,0.329,0.322,0.32]
|
COD
|
2009211
|
C3H6O3S
|
data_[H48C24S8O24]
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]
_cell_length_a [9.2720]
_cell_length_b [11.1340]
_cell_length_c [10.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C3SO3]
_chemical_formula_sum '[H48 C24 S8 O24]'
_cell_volume [985.0915]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0071 0.9029 0.0780 1.0
H H1 2 0.0435 0.9058 0.6060 1.0
H H2 2 0.0755 0.1962 0.1071 1.0
H H3 2 0.0807 0.3372 0.6114 1.0
H H4 2 0.1152 0.4238 0.3755 1.0
H H5 2 0.1280 0.4212 0.8690 1.0
H H6 2 0.1895 0.7968 0.4468 1.0
H H7 2 0.1947 0.8281 0.9014 1.0
H H8 2 0.1995 0.3787 0.1286 1.0
H H9 2 0.2335 0.3938 0.6052 1.0
H H10 2 0.2343 0.1695 0.6515 1.0
H H11 2 0.2517 0.1560 0.1448 1.0
H H12 2 0.2604 0.6137 0.3897 1.0
H H13 2 0.2760 0.6430 0.8599 1.0
H H14 2 0.2783 0.8387 0.3531 1.0
H H15 2 0.2795 0.6239 0.0780 1.0
H H16 2 0.3096 0.3302 0.0579 1.0
H H17 2 0.3145 0.2136 0.5516 1.0
H H18 2 0.3344 0.8662 0.8600 1.0
H H19 2 0.3694 0.5773 0.6188 1.0
H H20 2 0.4191 0.6641 0.3898 1.0
H H21 2 0.4472 0.5740 0.1007 1.0
H H22 2 0.4544 0.6826 0.9189 1.0
H H23 2 0.4686 0.0866 0.3958 1.0
C C24 2 0.0555 0.3679 0.4063 1.0
C C25 2 0.0818 0.3645 0.9122 1.0
C C26 2 0.1492 0.3363 0.5615 1.0
C C27 2 0.1617 0.1983 0.0770 1.0
C C28 2 0.2041 0.3266 0.0558 1.0
C C29 2 0.2166 0.2108 0.5645 1.0
C C30 2 0.2895 0.7959 0.4376 1.0
C C31 2 0.3071 0.8211 0.9266 1.0
C C32 2 0.3485 0.6672 0.4375 1.0
C C33 2 0.3571 0.6892 0.9322 1.0
C C34 2 0.3801 0.6446 0.0758 1.0
C C35 2 0.4356 0.6298 0.5915 1.0
S S36 2 0.0649 0.1425 0.4209 1.0
S S37 2 0.1050 0.1374 0.9075 1.0
S S38 2 0.4171 0.8714 0.1007 1.0
S S39 2 0.4420 0.8577 0.5871 1.0
O O40 2 0.0182 0.5495 0.1281 1.0
O O41 2 0.0251 0.2573 0.3233 1.0
O O42 2 0.0292 0.2564 0.8249 1.0
O O43 2 0.0654 0.6158 0.5436 1.0
O O44 2 0.1151 0.0509 0.3510 1.0
O O45 2 0.2404 0.1076 0.8820 1.0
O O46 2 0.3215 0.9356 0.1555 1.0
O O47 2 0.3922 0.9474 0.6584 1.0
O O48 2 0.4238 0.3832 0.4425 1.0
O O49 2 0.4365 0.4240 0.8831 1.0
O O50 2 0.4546 0.7432 0.1733 1.0
O O51 2 0.4746 0.7391 0.6788 1.0
]
|
[0.278,0.342,0.291,0.213,0.357,0.205,0.205,0.508,0.419,0.36,0.419,0.36,0.177,0.293,0.276,0.192,0.256,0.214,0.233,0.457,1.0,0.997,0.831,0.829,0.81,0.762,0.538,0.526,0.492,0.49,0.483,0.476,0.376,0.368,0.365,0.35,0.338,0.336,0.327,0.325]
|
COD
|
2015906
|
C32H52O4
|
data_[H104C64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.3560]
_cell_length_b [6.2330]
_cell_length_c [18.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C8O]
_chemical_formula_sum '[H104 C64 O8]'
_cell_volume [1506.0697]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0289 0.2299 0.8484 1.0
H H1 2 0.0344 0.9676 0.4175 0.343
H H2 2 0.0345 0.7235 0.4111 0.657
H H3 2 0.0411 0.1136 0.4376 0.657
H H4 2 0.0547 0.4608 0.7564 1.0
H H5 2 0.0685 0.8350 0.5277 0.343
H H6 2 0.0754 0.1966 0.0708 1.0
H H7 2 0.0806 0.3201 0.1865 1.0
H H8 2 0.0888 0.7977 0.5285 0.657
H H9 2 0.0906 0.1917 0.4311 0.343
H H10 2 0.0930 0.2585 0.7104 1.0
H H11 2 0.0935 0.0453 0.8100 1.0
H H12 2 0.1024 0.4343 0.9498 1.0
H H13 2 0.1068 0.7722 0.3445 0.657
H H14 2 0.1179 0.0446 0.3623 0.343
H H15 2 0.1210 0.6177 0.6469 0.657
H H16 2 0.1222 0.9694 0.0933 1.0
H H17 2 0.1244 0.1632 0.3786 0.657
H H18 2 0.1325 0.4837 0.6197 0.343
H H19 2 0.1360 0.5900 0.4038 0.657
H H20 2 0.1361 0.5734 0.8808 1.0
H H21 2 0.1448 0.2232 0.4638 0.657
H H22 2 0.1490 0.9901 0.5680 0.343
H H23 2 0.1504 0.5227 0.1712 1.0
H H24 2 0.1507 0.4176 0.2518 1.0
H H25 2 0.1520 0.9627 0.2067 1.0
H H26 2 0.1630 0.7018 0.6578 0.343
H H27 2 0.1771 0.9605 0.5476 0.657
H H28 2 0.1849 0.5510 0.5296 0.343
H H29 2 0.1903 0.7939 0.4349 0.343
H H30 2 0.2056 0.5041 0.5298 0.657
H H31 2 0.2096 0.7862 0.6649 0.657
H H32 2 0.2098 0.5830 0.7823 1.0
H H33 2 0.2161 0.5124 0.9454 1.0
H H34 2 0.2211 0.0550 0.2735 1.0
H H35 2 0.2243 0.3596 0.0717 1.0
H H36 2 0.2277 0.9465 0.9050 1.0
H H37 2 0.2309 0.8984 0.4284 0.657
H H38 2 0.2393 0.0159 0.7553 1.0
H H39 2 0.2496 0.3259 0.6549 1.0
H H40 2 0.2672 0.7953 0.0574 1.0
H H41 2 0.2702 0.7028 0.5627 0.343
H H42 2 0.2705 0.9243 0.2080 1.0
H H43 2 0.2721 0.1829 0.4462 0.343
H H44 2 0.2960 0.6692 0.5482 0.657
H H45 2 0.2985 0.0483 0.5197 0.343
H H46 2 0.3223 0.9775 0.8200 1.0
H H47 2 0.3259 0.9544 0.4407 0.343
H H48 2 0.3315 0.4911 0.1792 1.0
H H49 2 0.3472 0.5435 0.8662 1.0
H H50 2 0.3479 0.4463 0.4111 1.0
H H51 2 0.3507 0.1054 0.7471 1.0
H H52 2 0.3525 0.8339 0.1204 1.0
H H53 2 0.3724 0.6720 0.7137 1.0
H H54 2 0.3823 0.8055 0.0362 1.0
H H55 2 0.3894 0.5571 0.6362 1.0
H H56 2 0.4078 0.4269 0.7116 1.0
H H57 2 0.4178 0.3718 0.0727 1.0
H H58 2 0.4183 0.3717 0.8289 1.0
H H59 2 0.4209 0.0741 0.1931 1.0
H H60 2 0.4214 0.6490 0.4111 1.0
H H61 2 0.4283 0.3785 0.9668 1.0
H H62 2 0.4656 0.4121 0.4024 1.0
H H63 2 0.4769 0.1488 0.0729 1.0
H H64 2 0.4835 0.2940 0.1925 1.0
C C65 2 0.0925 0.1987 0.8241 1.0
C C66 2 0.0980 0.0440 0.4139 0.343
C C67 2 0.1043 0.3428 0.7563 1.0
C C68 2 0.1045 0.7310 0.3967 0.657
C C69 2 0.1130 0.1190 0.4296 0.657
C C70 2 0.1289 0.0332 0.9835 1.0
C C71 2 0.1325 0.0989 0.0629 1.0
C C72 2 0.1408 0.8690 0.5330 0.343
C C73 2 0.1453 0.3879 0.1987 1.0
C C74 2 0.1570 0.4627 0.9166 1.0
C C75 2 0.1594 0.8310 0.5183 0.657
C C76 2 0.1597 0.8940 0.4437 0.657
C C77 2 0.1780 0.9320 0.4610 0.343
C C78 2 0.1830 0.2548 0.8751 1.0
C C79 2 0.1900 0.5830 0.6280 0.343
C C80 2 0.1936 0.6450 0.6425 0.657
C C81 2 0.1980 0.6680 0.5657 0.343
C C82 2 0.2137 0.4366 0.7599 1.0
C C83 2 0.2147 0.0811 0.9330 1.0
C C84 2 0.2174 0.0253 0.2203 1.0
C C85 2 0.2235 0.6430 0.5534 0.657
C C86 2 0.2285 0.2101 0.0917 1.0
C C87 2 0.2309 0.2356 0.1773 1.0
C C88 2 0.2563 0.4634 0.6832 1.0
C C89 2 0.2676 0.2894 0.8182 1.0
C C90 2 0.2770 0.0380 0.4675 0.343
C C91 2 0.2977 0.0780 0.7819 1.0
C C92 2 0.3144 0.1441 0.9732 1.0
C C93 2 0.3229 0.1095 0.0571 1.0
C C94 2 0.3309 0.3433 0.2006 1.0
C C95 2 0.3321 0.8633 0.0689 1.0
C C96 2 0.3591 0.3880 0.8597 1.0
C C97 2 0.3665 0.5365 0.6865 1.0
C C98 2 0.3826 0.2911 0.9338 1.0
C C99 2 0.3945 0.5228 0.3080 1.0
C C100 2 0.4086 0.5061 0.3902 1.0
C C101 2 0.4165 0.2219 0.0906 1.0
C C102 2 0.4211 0.2230 0.1741 1.0
O O103 2 0.0566 0.9370 0.9581 1.0
O O104 2 0.3380 0.3609 0.2810 1.0
O O105 2 0.4011 0.0614 0.9363 1.0
O O106 2 0.4311 0.6604 0.2711 1.0
]
|
[0.658,0.497,0.487,0.443,0.332,0.528,0.907,0.207,0.682,0.224,0.891,0.313,0.346,0.327,0.428,0.703,0.661,0.225,0.241,0.674,1.0,0.57,0.55,0.54,0.477,0.443,0.419,0.405,0.353,0.343,0.34,0.337,0.324,0.322,0.321,0.302,0.294,0.288,0.263,0.259]
|
COD
|
2234766
|
C44H70Cl6N10Na2O12
|
data_[Na2H70C44N10Cl6O12]
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
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 [7.8168]
_cell_length_b [9.9342]
_cell_length_c [18.5202]
_cell_angle_alpha [82.3200]
_cell_angle_beta [83.4590]
_cell_angle_gamma [87.7840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH35C22N5(ClO2)3]
_chemical_formula_sum '[Na2 H70 C44 N10 Cl6 O12]'
_cell_volume [1415.5817]
_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
[
Na Na0 2 0.3127 0.5208 0.8304 1.0
H H1 2 0.0024 0.1847 0.9090 1.0
H H2 2 0.0221 0.6137 0.4614 1.0
H H3 2 0.0269 0.8400 0.7225 1.0
H H4 2 0.0331 0.1764 0.4972 1.0
H H5 2 0.0352 0.8670 0.3482 1.0
H H6 2 0.0366 0.2786 0.2178 1.0
H H7 2 0.0413 0.5567 0.3199 1.0
H H8 2 0.0565 0.7540 0.2137 1.0
H H9 2 0.0586 0.8969 0.8362 1.0
H H10 2 0.0600 0.6635 0.6426 1.0
H H11 2 0.0706 0.0298 0.6067 1.0
H H12 2 0.1098 0.4676 0.2585 1.0
H H13 2 0.1211 0.4651 0.0418 1.0
H H14 2 0.1246 0.2468 0.0129 1.0
H H15 2 0.1304 0.6344 0.1671 1.0
H H16 2 0.1463 0.8774 0.4624 1.0
H H17 2 0.1787 0.2104 0.8586 1.0
H H18 2 0.1799 0.6461 0.4990 1.0
H H19 2 0.1882 0.6675 0.4137 1.0
H H20 2 0.1888 0.2919 0.6148 1.0
H H21 2 0.2136 0.9729 0.9140 1.0
H H22 2 0.2142 0.1441 0.7245 1.0
H H23 2 0.2161 0.5576 0.6535 1.0
H H24 2 0.2479 0.8798 0.7962 1.0
H H25 2 0.2902 0.1861 0.5694 1.0
H H26 2 0.3069 0.4022 0.0562 1.0
H H27 2 0.3072 0.0178 0.0217 1.0
H H28 2 0.3073 0.2692 0.9620 1.0
H H29 2 0.3182 0.0418 0.6800 1.0
H H30 2 0.3800 0.9460 0.1333 1.0
H H31 2 0.3936 0.6188 0.0801 1.0
H H32 2 0.4250 0.9280 0.2411 1.0
H H33 2 0.4372 0.3008 0.6922 1.0
H H34 2 0.4567 0.8002 0.3547 1.0
H H35 2 0.4800 0.7419 0.6765 1.0
C C36 2 0.0045 0.5050 0.2835 1.0
C C37 2 0.0246 0.6830 0.1853 1.0
C C38 2 0.0434 0.1250 0.6078 1.0
C C39 2 0.0472 0.8199 0.4593 1.0
C C40 2 0.0631 0.7687 0.7599 1.0
C C41 2 0.0702 0.2542 0.8775 1.0
C C42 2 0.1142 0.6751 0.4588 1.0
C C43 2 0.1171 0.6025 0.6784 1.0
C C44 2 0.1409 0.8333 0.8163 1.0
C C45 2 0.1959 0.3115 0.9792 1.0
C C46 2 0.2103 0.1946 0.6135 1.0
C C47 2 0.2275 0.4299 0.0182 1.0
C C48 2 0.2425 0.7671 0.9329 1.0
C C49 2 0.2476 0.8998 0.9477 1.0
C C50 2 0.2949 0.1373 0.6815 1.0
C C51 2 0.3019 0.6630 0.9832 1.0
C C52 2 0.3043 0.9280 0.0121 1.0
C C53 2 0.3567 0.8236 0.0634 1.0
C C54 2 0.3573 0.6896 0.0478 1.0
C C55 2 0.4561 0.2386 0.3710 1.0
C C56 2 0.4602 0.2077 0.6884 1.0
C C57 2 0.4616 0.7824 0.1870 1.0
N N58 2 0.3246 0.1283 0.1701 1.0
N N59 2 0.3815 0.2299 0.1816 1.0
N N60 2 0.4024 0.8623 0.1287 1.0
N N61 2 0.4334 0.3324 0.1934 1.0
N N62 2 0.4594 0.8477 0.2469 1.0
Cl Cl63 2 0.2931 0.1261 0.3632 1.0
Cl Cl64 2 0.3665 0.3894 0.3993 1.0
Cl Cl65 2 0.4053 0.8383 0.5668 1.0
O O66 2 0.0855 0.4117 0.7686 1.0
O O67 2 0.1061 0.3597 0.9179 1.0
O O68 2 0.1780 0.7279 0.8731 1.0
O O69 2 0.1865 0.6771 0.7289 1.0
O O70 2 0.3056 0.5335 0.9635 1.0
O O71 2 0.4881 0.3362 0.8142 1.0
]
|
[0.266,0.246,0.258,0.207,0.432,0.2,0.272,0.288,0.308,0.284,0.333,0.271,0.312,0.467,0.285,0.317,0.291,0.598,0.318,0.291,1.0,0.663,0.661,0.64,0.561,0.523,0.495,0.492,0.489,0.462,0.427,0.388,0.368,0.368,0.364,0.351,0.344,0.324,0.319,0.309]
|
COD
|
2203385
|
C16H30Cl4N6O6Zn2
|
data_[Zn4H60C32N12Cl8O12]
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 [8.7290]
_cell_length_b [9.2670]
_cell_length_c [16.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH15C8N3Cl2O3]
_chemical_formula_sum '[Zn4 H60 C32 N12 Cl8 O12]'
_cell_volume [1351.5921]
_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 0.2336 0.6915 0.6348 1.0
H H1 4 0.0664 0.5138 0.4003 1.0
H H2 4 0.0694 0.1993 0.0003 1.0
H H3 4 0.0984 0.6631 0.3650 1.0
H H4 4 0.1936 0.0222 0.7941 1.0
H H5 4 0.1937 0.5138 0.8258 1.0
H H6 4 0.1988 0.0518 0.4116 1.0
H H7 4 0.2253 0.1589 0.0723 1.0
H H8 4 0.2344 0.0249 0.5964 1.0
H H9 4 0.2370 0.6119 0.9016 1.0
H H10 4 0.2647 0.2335 0.2969 1.0
H H11 4 0.2824 0.1551 0.9184 1.0
H H12 4 0.3275 0.5795 0.3314 1.0
H H13 4 0.4112 0.1837 0.7808 1.0
H H14 4 0.4305 0.0879 0.9106 1.0
H H15 4 0.4648 0.1607 0.5755 1.0
C C16 4 0.1469 0.5808 0.3932 1.0
C C17 4 0.2267 0.6290 0.4737 1.0
C C18 4 0.2457 0.5168 0.8804 1.0
C C19 4 0.2536 0.5098 0.3436 1.0
C C20 4 0.3391 0.5108 0.1061 1.0
C C21 4 0.3638 0.2294 0.8216 1.0
C C22 4 0.4605 0.1490 0.3560 1.0
C C23 4 0.4641 0.0638 0.5955 1.0
N N24 4 0.3381 0.1165 0.8835 1.0
N N25 4 0.3830 0.6454 0.1354 1.0
N N26 4 0.4074 0.0220 0.3816 1.0
Cl Cl27 4 0.0445 0.7429 0.2008 1.0
Cl Cl28 4 0.3370 0.0258 0.1726 1.0
O O29 4 0.1376 0.6703 0.5224 1.0
O O30 4 0.1871 0.2134 0.0098 1.0
O O31 4 0.3704 0.6278 0.4911 1.0
]
|
[0.236,0.229,0.357,0.347,0.402,0.408,0.326,0.242,0.489,0.28,0.458,0.156,0.318,0.408,0.408,0.474,0.644,0.481,0.251,0.302,1.0,0.773,0.603,0.563,0.478,0.462,0.428,0.427,0.405,0.405,0.384,0.379,0.379,0.359,0.346,0.318,0.313,0.3,0.285,0.279]
|
COD
|
2234029
|
C12H34CdClN7O7
|
data_[Cd4H136.0C48N28Cl4O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6030]
_cell_length_b [11.9403]
_cell_length_c [14.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH34C12N7ClO7]
_chemical_formula_sum '[Cd4 H136.0 C48 N28 Cl4 O28]'
_cell_volume [2117.1714]
_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 0.2778 0.5708 0.7045 1.0
H H1 4 0.0392 0.6972 0.5086 0.802
H H2 4 0.0468 0.6550 0.1245 0.802
H H3 4 0.0480 0.6555 0.6093 0.802
H H4 4 0.0491 0.7093 0.1318 0.198
H H5 4 0.0813 0.5080 0.7525 1.0
H H6 4 0.0859 0.5959 0.5930 0.198
H H7 4 0.0861 0.7314 0.4763 0.198
H H8 4 0.0890 0.5069 0.9034 1.0
H H9 4 0.0925 0.5513 0.4367 0.198
H H10 4 0.0935 0.6155 0.0708 0.198
H H11 4 0.0954 0.0043 0.0054 0.802
H H12 4 0.1131 0.0943 0.0646 0.198
H H13 4 0.1173 0.6365 0.0507 0.802
H H14 4 0.1177 0.1281 0.9625 0.198
H H15 4 0.1217 0.5689 0.4246 0.802
H H16 4 0.1433 0.7380 0.7701 1.0
H H17 4 0.1440 0.0907 0.2717 1.0
H H18 4 0.1778 0.5898 0.8866 1.0
H H19 4 0.1996 0.1652 0.0526 0.802
H H20 4 0.2003 0.5961 0.2077 1.0
H H21 4 0.2027 0.7472 0.5099 0.198
H H22 4 0.2058 0.1293 0.4544 1.0
H H23 4 0.2171 0.5560 0.4587 0.198
H H24 4 0.2292 0.6703 0.5265 0.802
H H25 4 0.2306 0.0739 0.9068 0.802
H H26 4 0.2532 0.7350 0.3028 1.0
H H27 4 0.2575 0.0268 0.5008 1.0
H H28 4 0.2629 0.2121 0.0399 0.198
H H29 4 0.2696 0.6714 0.1516 1.0
H H30 4 0.3040 0.1919 0.0159 0.802
H H31 4 0.3086 0.1188 0.9914 0.198
H H32 4 0.3088 0.5016 0.4667 0.802
H H33 4 0.3190 0.1494 0.1725 1.0
H H34 4 0.3254 0.1406 0.3467 1.0
H H35 4 0.3600 0.0750 0.6695 1.0
H H36 4 0.3921 0.1205 0.4424 1.0
H H37 4 0.3930 0.5675 0.8989 1.0
H H38 4 0.3936 0.0920 0.1270 1.0
H H39 4 0.4062 0.1714 0.8052 1.0
H H40 4 0.4272 0.7320 0.7228 1.0
H H41 4 0.4284 0.6999 0.6304 1.0
H H42 4 0.4456 0.1525 0.6460 1.0
H H43 4 0.4559 0.0556 0.8277 1.0
H H44 4 0.4616 0.5389 0.0941 1.0
H H45 4 0.4945 0.5714 0.1968 1.0
C C46 4 0.0878 0.6951 0.5668 0.802
C C47 4 0.1101 0.6851 0.1033 1.0
C C48 4 0.1370 0.7273 0.5329 0.198
C C49 4 0.1526 0.5381 0.4845 1.0
C C50 4 0.1547 0.0843 0.0133 0.198
C C51 4 0.1566 0.5127 0.8797 1.0
C C52 4 0.2044 0.6688 0.1797 1.0
C C53 4 0.2388 0.0602 0.4394 1.0
C C54 4 0.2447 0.0412 0.9689 0.802
C C55 4 0.2661 0.1318 0.0415 1.0
C C56 4 0.3405 0.0854 0.3957 1.0
C C57 4 0.4354 0.0887 0.6849 1.0
C C58 4 0.4602 0.1209 0.7889 1.0
C C59 4 0.4975 0.5104 0.1532 1.0
N N60 4 0.4247 0.6933 0.4355 0.762
N N61 4 0.1430 0.0182 0.2777 1.0
N N62 4 0.1439 0.6103 0.5681 0.198
N N63 4 0.1836 0.6297 0.5523 0.802
N N64 4 0.2075 0.7442 0.7547 1.0
N N65 4 0.3257 0.0950 0.1328 1.0
N N66 4 0.3891 0.5141 0.8569 1.0
N N67 4 0.4289 0.6808 0.4359 0.238
N N68 4 0.4330 0.6732 0.6878 1.0
Cl Cl69 4 0.1039 0.1718 0.7024 1.0
O O70 4 0.0225 0.2446 0.1870 1.0
O O71 4 0.0745 0.0884 0.7660 1.0
O O72 4 0.1176 0.1207 0.6142 1.0
O O73 4 0.2017 0.2242 0.7432 1.0
O O74 4 0.3525 0.7430 0.9579 0.762
O O75 4 0.3825 0.7377 0.9691 0.238
O O76 4 0.4180 0.6556 0.3521 0.762
O O77 4 0.4279 0.6724 0.3474 0.238
O O78 4 0.4757 0.6103 0.4897 0.238
O O79 4 0.4980 0.1689 0.0053 0.762
]
|
[0.293,0.435,0.481,0.14,0.269,0.521,0.181,0.447,0.343,0.28,0.386,0.139,0.527,0.273,0.302,0.373,0.362,0.327,0.44,0.577,1.0,0.928,0.916,0.87,0.842,0.762,0.733,0.71,0.684,0.617,0.596,0.565,0.564,0.554,0.546,0.54,0.512,0.509,0.499,0.481]
|
COD
|
2205026
|
C13H12O3
|
data_[H96C104O24]
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 [13.8103]
_cell_length_b [11.5082]
_cell_length_c [15.0809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13O3]
_chemical_formula_sum '[H96 C104 O24]'
_cell_volume [2202.4202]
_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 0.0646 0.0957 0.8751 1.0
H H1 4 0.0676 0.6043 0.0749 1.0
H H2 4 0.0690 0.1325 0.3715 1.0
H H3 4 0.0713 0.2133 0.7214 1.0
H H4 4 0.0740 0.0091 0.4182 1.0
H H5 4 0.0928 0.7305 0.3761 1.0
H H6 4 0.1106 0.6327 0.1854 1.0
H H7 4 0.1112 0.5043 0.1509 1.0
H H8 4 0.1852 0.1848 0.0282 1.0
H H9 4 0.2122 0.2348 0.6749 1.0
H H10 4 0.2152 0.6425 0.5328 1.0
H H11 4 0.2446 0.5021 0.3763 1.0
H H12 4 0.2585 0.5970 0.0306 1.0
H H13 4 0.2749 0.5212 0.7453 1.0
H H14 4 0.2827 0.0217 0.5861 1.0
H H15 4 0.2856 0.2203 0.3877 1.0
H H16 4 0.2915 0.7106 0.3673 1.0
H H17 4 0.3001 0.5953 0.1435 1.0
H H18 4 0.3879 0.0950 0.1350 1.0
H H19 4 0.4088 0.6555 0.8597 1.0
H H20 4 0.4158 0.5285 0.0376 1.0
H H21 4 0.4311 0.2115 0.6425 1.0
H H22 4 0.4347 0.6107 0.6257 1.0
H H23 4 0.4578 0.5198 0.1508 1.0
C C24 4 0.0087 0.1051 0.8941 1.0
C C25 4 0.0280 0.1563 0.9843 1.0
C C26 4 0.0328 0.0587 0.3645 1.0
C C27 4 0.0378 0.7205 0.3963 1.0
C C28 4 0.0584 0.6698 0.4880 1.0
C C29 4 0.0599 0.2458 0.6617 1.0
C C30 4 0.0734 0.5766 0.1368 1.0
C C31 4 0.0900 0.5687 0.6667 1.0
C C32 4 0.1081 0.5153 0.7603 1.0
C C33 4 0.1288 0.1932 0.0467 1.0
C C34 4 0.1451 0.2412 0.1340 1.0
C C35 4 0.1586 0.6329 0.5509 1.0
C C36 4 0.1754 0.5833 0.6378 1.0
C C37 4 0.3041 0.5579 0.0882 1.0
C C38 4 0.3093 0.0201 0.8762 1.0
C C39 4 0.3339 0.1353 0.8814 1.0
C C40 4 0.3554 0.6861 0.3667 1.0
C C41 4 0.3783 0.5657 0.3707 1.0
C C42 4 0.4115 0.5627 0.0947 1.0
C C43 4 0.4255 0.7341 0.8621 1.0
C C44 4 0.4322 0.1712 0.8810 1.0
C C45 4 0.4525 0.1172 0.1346 1.0
C C46 4 0.4594 0.2051 0.3883 1.0
C C47 4 0.4767 0.5316 0.3705 1.0
C C48 4 0.4780 0.2326 0.1389 1.0
C C49 4 0.4989 0.5877 0.6248 1.0
O O50 4 0.0202 0.0042 0.2737 1.0
O O51 4 0.1940 0.0096 0.3203 1.0
O O52 4 0.2625 0.2138 0.8862 1.0
O O53 4 0.2743 0.5461 0.6941 1.0
O O54 4 0.3995 0.1272 0.3874 1.0
O O55 4 0.4430 0.6840 0.1028 1.0
]
|
[0.285,0.319,0.298,0.171,0.269,0.223,0.298,0.283,0.615,0.587,0.212,0.249,0.442,0.223,0.249,0.27,0.264,0.212,0.26,0.331,1.0,0.395,0.39,0.31,0.289,0.259,0.237,0.2,0.15,0.129,0.124,0.119,0.116,0.115,0.111,0.101,0.09,0.086,0.083,0.082]
|
COD
|
2203730
|
C18H18O2
|
data_[H18C18O2]
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 [5.7482]
_cell_length_b [7.6480]
_cell_length_c [8.2817]
_cell_angle_alpha [95.4130]
_cell_angle_beta [105.2650]
_cell_angle_gamma [95.2060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C9O]
_chemical_formula_sum '[H18 C18 O2]'
_cell_volume [347.1293]
_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 0.0133 0.9724 0.7575 1.0
H H1 2 0.0755 0.6745 0.2542 1.0
H H2 2 0.1213 0.6649 0.9792 1.0
H H3 2 0.1362 0.1293 0.5293 1.0
H H4 2 0.1850 0.4906 0.2764 1.0
H H5 2 0.2239 0.0817 0.0598 1.0
H H6 2 0.2388 0.6589 0.5501 1.0
H H7 2 0.2474 0.4871 0.0010 1.0
H H8 2 0.3914 0.7592 0.8377 1.0
C C9 2 0.1237 0.5545 0.0328 1.0
C C10 2 0.1444 0.0912 0.2847 1.0
C C11 2 0.1942 0.6009 0.2237 1.0
C C12 2 0.2337 0.1514 0.4553 1.0
C C13 2 0.2847 0.1238 0.1764 1.0
C C14 2 0.3964 0.7229 0.5917 1.0
C C15 2 0.4458 0.6992 0.2942 1.0
C C16 2 0.4645 0.2438 0.5188 1.0
C C17 2 0.4869 0.7827 0.7627 1.0
O O18 2 0.4247 0.2673 0.7961 1.0
]
|
[0.299,0.276,0.556,0.188,0.261,0.476,0.617,0.49,0.508,0.824,0.893,0.899,0.9,0.415,0.332,0.919,0.415,0.978,0.615,0.912,1.0,0.581,0.281,0.264,0.18,0.167,0.165,0.133,0.128,0.124,0.108,0.096,0.092,0.09,0.088,0.085,0.082,0.08,0.079,0.077]
|
COD
|
2204272
|
C18H16ClN3O3
|
data_[H64C72N12Cl4O12]
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 [13.1473]
_cell_length_b [7.8193]
_cell_length_c [17.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C18N3ClO3]
_chemical_formula_sum '[H64 C72 N12 Cl4 O12]'
_cell_volume [1751.8117]
_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 0.0058 0.6601 0.2606 1.0
H H1 4 0.0736 0.2167 0.4150 1.0
H H2 4 0.1018 0.0071 0.9997 1.0
H H3 4 0.1208 0.6761 0.1795 1.0
H H4 4 0.1487 0.5283 0.9760 1.0
H H5 4 0.1766 0.2333 0.8869 1.0
H H6 4 0.2051 0.5052 0.5634 1.0
H H7 4 0.2075 0.5282 0.4744 1.0
H H8 4 0.2220 0.0858 0.6598 1.0
H H9 4 0.2676 0.6579 0.7130 1.0
H H10 4 0.2997 0.5080 0.8295 1.0
H H11 4 0.3018 0.1085 0.7915 1.0
H H12 4 0.3422 0.0696 0.4461 1.0
H H13 4 0.4559 0.2488 0.3279 1.0
H H14 4 0.4657 0.6204 0.2645 1.0
H H15 4 0.4934 0.5605 0.4221 1.0
C C16 4 0.0650 0.7277 0.2742 1.0
C C17 4 0.0837 0.6802 0.8438 1.0
C C18 4 0.1333 0.7372 0.2264 1.0
C C19 4 0.1489 0.2109 0.4279 1.0
C C20 4 0.1709 0.5791 0.8660 1.0
C C21 4 0.1750 0.0315 0.0110 1.0
C C22 4 0.1870 0.0267 0.4401 1.0
C C23 4 0.2209 0.6641 0.7462 1.0
C C24 4 0.2397 0.5737 0.8160 1.0
C C25 4 0.2847 0.1440 0.6747 1.0
C C26 4 0.2977 0.2248 0.5312 1.0
C C27 4 0.2981 0.0540 0.4844 1.0
C C28 4 0.3312 0.2170 0.6194 1.0
C C29 4 0.3325 0.1579 0.7534 1.0
C C30 4 0.3824 0.1568 0.0099 1.0
C C31 4 0.4231 0.1929 0.1425 1.0
C C32 4 0.4244 0.2441 0.7750 1.0
C C33 4 0.4718 0.1792 0.2203 1.0
N N34 4 0.1908 0.2142 0.0043 1.0
N N35 4 0.3415 0.5920 0.0380 1.0
N N36 4 0.4515 0.1208 0.0762 1.0
Cl Cl37 4 0.0086 0.1950 0.5983 1.0
O O38 4 0.2806 0.6748 0.0667 1.0
O O39 4 0.3834 0.1064 0.9437 1.0
O O40 4 0.4342 0.6047 0.0533 1.0
]
|
[0.278,0.295,0.153,0.264,0.345,0.308,0.216,0.197,0.422,0.115,0.668,0.361,0.151,0.274,0.816,0.435,0.28,0.231,0.264,0.562,1.0,0.913,0.779,0.542,0.533,0.517,0.461,0.423,0.416,0.383,0.37,0.362,0.307,0.3,0.277,0.275,0.27,0.264,0.258,0.251]
|
COD
|
2106777
|
Bi14O36S5
|
data_[Bi28S10O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [21.6580]
_cell_length_b [5.6648]
_cell_length_c [15.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Bi14S5O34]
_chemical_formula_sum '[Bi28 S10 O68]'
_cell_volume [1612.6252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0074 0.2215 0.7089 1.0
Bi Bi1 4 0.0370 0.7140 0.8963 1.0
Bi Bi2 4 0.1276 0.2054 0.5779 1.0
Bi Bi3 4 0.1516 0.6510 0.7690 1.0
Bi Bi4 4 0.1794 0.1216 0.9643 1.0
Bi Bi5 4 0.2104 0.6834 0.1551 1.0
Bi Bi6 4 0.2434 0.2158 0.3680 1.0
S S7 4 0.0837 0.2070 0.1133 1.0
S S8 4 0.1270 0.6980 0.3760 1.0
S S9 2 0.0000 0.7290 0.5000 1.0
O O10 4 0.0210 0.1400 0.1230 1.0
O O11 4 0.0560 0.6850 0.4730 1.0
O O12 4 0.0610 0.0300 0.0290 1.0
O O13 4 0.0620 0.4480 0.8190 1.0
O O14 4 0.0660 0.7400 0.3920 1.0
O O15 4 0.0720 0.9520 0.8200 1.0
O O16 4 0.0850 0.4220 0.0590 1.0
O O17 4 0.1030 0.1700 0.6970 1.0
O O18 4 0.1490 0.7310 0.9830 1.0
O O19 4 0.1540 0.4850 0.4420 1.0
O O20 4 0.1629 0.2100 0.1820 1.0
O O21 4 0.1670 0.8900 0.4480 1.0
O O22 4 0.1750 0.7500 0.3330 1.0
O O23 4 0.1950 0.9570 0.6730 1.0
O O24 4 0.2050 0.4700 0.6710 1.0
O O25 4 0.2310 0.4300 0.8900 1.0
O O26 4 0.2310 0.9570 0.8880 1.0
]
|
[0.596,0.54,0.188,0.574,0.602,0.615,0.554,0.712,0.706,0.668,0.38,0.821,0.52,0.585,0.316,0.842,0.252,0.792,0.775,0.922,1.0,0.966,0.948,0.575,0.446,0.444,0.248,0.24,0.191,0.188,0.183,0.179,0.153,0.146,0.119,0.115,0.107,0.099,0.098,0.093]
|
COD
|
2218573
|
C21H20CoN3O5
|
data_[Co2H40C42N6O10]
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 [9.8377]
_cell_length_b [10.6526]
_cell_length_c [10.7369]
_cell_angle_alpha [82.0470]
_cell_angle_beta [76.2890]
_cell_angle_gamma [64.9410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH20C21N3O5]
_chemical_formula_sum '[Co2 H40 C42 N6 O10]'
_cell_volume [989.3156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.2162 0.2637 0.4614 1.0
H H1 2 0.0435 0.6035 0.8561 1.0
H H2 2 0.0744 0.0498 0.1457 1.0
H H3 2 0.0939 0.3445 0.9378 1.0
H H4 2 0.0999 0.7943 0.6600 1.0
H H5 2 0.1231 0.6535 0.1721 1.0
H H6 2 0.1430 0.5020 0.4360 1.0
H H7 2 0.1735 0.8374 0.0614 1.0
H H8 2 0.2040 0.5039 0.6144 1.0
H H9 2 0.2567 0.7790 0.4642 1.0
H H10 2 0.2899 0.9795 0.8355 1.0
H H11 2 0.2950 0.4440 0.3690 1.0
H H12 2 0.3162 0.9646 0.3735 1.0
H H13 2 0.3421 0.6510 0.8278 1.0
H H14 2 0.3530 0.2230 0.8932 1.0
H H15 2 0.3538 0.5047 0.5221 1.0
H H16 2 0.3633 0.5007 0.8817 1.0
H H17 2 0.3974 0.9097 0.0139 1.0
H H18 2 0.4398 0.9096 0.6347 1.0
H H19 2 0.4657 0.5679 0.9115 1.0
H H20 2 0.4933 0.5573 0.2770 1.0
C C21 2 0.0225 0.2400 0.6758 1.0
C C22 2 0.0487 0.9794 0.1909 1.0
C C23 2 0.0530 0.9957 0.6888 1.0
C C24 2 0.0622 0.3473 0.1301 1.0
C C25 2 0.0769 0.7402 0.2076 1.0
C C26 2 0.0893 0.1062 0.6250 1.0
C C27 2 0.1088 0.8517 0.1417 1.0
C C28 2 0.1205 0.8703 0.6232 1.0
C C29 2 0.1360 0.3064 0.2330 1.0
C C30 2 0.1463 0.3150 0.0052 1.0
C C31 2 0.2144 0.8609 0.5076 1.0
C C32 2 0.2488 0.9739 0.4522 1.0
C C33 2 0.2899 0.4532 0.5487 1.0
C C34 2 0.2987 0.2314 0.2041 1.0
C C35 2 0.3015 0.2421 0.9776 1.0
C C36 2 0.3819 0.3104 0.6026 1.0
C C37 2 0.3826 0.1964 0.0791 1.0
C C38 2 0.3941 0.9245 0.8274 1.0
C C39 2 0.4151 0.5606 0.8483 1.0
C C40 2 0.4583 0.8842 0.9332 1.0
C C41 2 0.4851 0.8829 0.7064 1.0
N N42 2 0.1878 0.0930 0.5094 1.0
N N43 2 0.2337 0.4396 0.4384 1.0
N N44 2 0.3657 0.1938 0.3086 1.0
O O45 2 0.0593 0.3376 0.6060 1.0
O O46 2 0.0693 0.3274 0.3543 1.0
O O47 2 0.3658 0.2086 0.5655 1.0
O O48 2 0.4644 0.2962 0.6776 1.0
O O49 2 0.4828 0.4912 0.2562 1.0
]
|
[0.265,0.281,0.495,0.18,0.094,0.382,0.296,0.51,0.262,0.225,0.117,0.487,0.245,0.245,0.401,0.356,0.204,0.235,0.324,0.458,1.0,0.962,0.828,0.743,0.687,0.617,0.598,0.56,0.509,0.493,0.466,0.439,0.432,0.414,0.41,0.402,0.365,0.338,0.335,0.332]
|
COD
|
2220943
|
AsMoNaO6
|
data_[Na4Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1470]
_cell_length_b [6.5970]
_cell_length_c [7.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMoAsO6]
_chemical_formula_sum '[Na4 Mo4 As4 O24]'
_cell_volume [496.6930]
_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 0.0123 0.0151 0.6167 0.5
Mo Mo1 4 0.1760 0.7500 0.9487 1.0
As As2 4 0.1611 0.2500 0.0365 1.0
O O3 8 0.1628 0.0465 0.8960 1.0
O O4 4 0.0243 0.2500 0.1635 1.0
O O5 4 0.1102 0.7500 0.1593 1.0
O O6 4 0.1584 0.2500 0.4944 1.0
O O7 4 0.1991 0.7500 0.6573 1.0
]
|
[0.545,0.266,0.467,0.988,0.194,0.63,0.331,0.504,0.739,0.754,0.515,0.856,0.322,0.583,0.618,0.794,0.405,0.653,0.178,0.728,1.0,0.964,0.733,0.731,0.637,0.386,0.373,0.371,0.348,0.343,0.308,0.3,0.299,0.292,0.287,0.255,0.236,0.225,0.213,0.205]
|
COD
|
2240626
|
C17H12O5
|
data_[H48C68O20]
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 [6.2648]
_cell_length_b [10.4350]
_cell_length_c [20.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C17O5]
_chemical_formula_sum '[H48 C68 O20]'
_cell_volume [1348.0605]
_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 0.0014 0.7664 0.4931 1.0
H H1 4 0.0113 0.3489 0.5781 1.0
H H2 4 0.0425 0.3831 0.3524 1.0
H H3 4 0.0497 0.5080 0.9031 1.0
H H4 4 0.0584 0.6497 0.4484 1.0
H H5 4 0.0656 0.6606 0.3333 1.0
H H6 4 0.0705 0.6244 0.6151 1.0
H H7 4 0.0827 0.2619 0.0785 1.0
H H8 4 0.1283 0.3500 0.4593 1.0
H H9 4 0.2065 0.0448 0.6761 1.0
H H10 4 0.2284 0.6191 0.2341 1.0
H H11 4 0.2294 0.6639 0.7149 1.0
C C12 4 0.0015 0.6755 0.6456 1.0
C C13 4 0.0082 0.8774 0.0517 1.0
C C14 4 0.0086 0.2770 0.7510 1.0
C C15 4 0.0127 0.0583 0.4102 1.0
C C16 4 0.0344 0.7406 0.4496 1.0
C C17 4 0.0591 0.8979 0.1156 1.0
C C18 4 0.0852 0.0377 0.5856 1.0
C C19 4 0.0972 0.6992 0.7049 1.0
C C20 4 0.1224 0.8771 0.9353 1.0
C C21 4 0.1362 0.0612 0.5216 1.0
C C22 4 0.1609 0.8975 0.0028 1.0
C C23 4 0.1967 0.2275 0.8685 1.0
C C24 4 0.1987 0.6954 0.3238 1.0
C C25 4 0.2040 0.3291 0.7646 1.0
C C26 4 0.2249 0.1021 0.3908 1.0
C C27 4 0.2332 0.8820 0.8204 1.0
C C28 4 0.2390 0.0592 0.6327 1.0
O O29 4 0.0215 0.5432 0.0238 1.0
O O30 4 0.0756 0.7938 0.8119 1.0
O O31 4 0.1382 0.5388 0.1243 1.0
O O32 4 0.1797 0.0629 0.2768 1.0
O O33 4 0.2218 0.8056 0.4282 1.0
]
|
[0.33,0.33,0.251,0.251,0.183,0.213,0.264,0.264,0.212,0.34,0.34,0.608,0.433,0.237,0.531,0.531,0.415,0.454,0.454,0.473,1.0,0.987,0.877,0.862,0.846,0.656,0.588,0.581,0.532,0.422,0.422,0.415,0.391,0.336,0.333,0.328,0.321,0.313,0.305,0.292]
|
COD
|
2223829
|
C19H13N3O2Zn
|
data_[Zn4H52C76N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3563]
_cell_length_b [16.6030]
_cell_length_c [17.3110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnH13C19N3O2]
_chemical_formula_sum '[Zn4 H52 C76 N12 O8]'
_cell_volume [1539.4785]
_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 0.1500 0.7228 0.6898 1.0
H H1 4 0.0076 0.6689 0.9086 1.0
H H2 4 0.0121 0.6327 0.4029 1.0
H H3 4 0.0210 0.9927 0.5438 1.0
H H4 4 0.0350 0.3654 0.0008 1.0
H H5 4 0.0449 0.9738 0.7816 1.0
H H6 4 0.0827 0.6373 0.0811 1.0
H H7 4 0.0900 0.7529 0.4255 1.0
H H8 4 0.0936 0.2880 0.5341 1.0
H H9 4 0.1398 0.9329 0.0029 1.0
H H10 4 0.1457 0.4881 0.5780 1.0
H H11 4 0.2042 0.1212 0.6976 1.0
H H12 4 0.2061 0.4527 0.2617 1.0
H H13 4 0.2342 0.1151 0.3279 1.0
C C14 4 0.0089 0.5187 0.5628 1.0
C C15 4 0.0142 0.0984 0.9087 1.0
C C16 4 0.0160 0.2125 0.3311 1.0
C C17 4 0.0329 0.3735 0.7803 1.0
C C18 4 0.0453 0.7874 0.2038 1.0
C C19 4 0.0658 0.4516 0.7538 1.0
C C20 4 0.1049 0.8944 0.4835 1.0
C C21 4 0.1171 0.6122 0.3649 1.0
C C22 4 0.1235 0.6859 0.1046 1.0
C C23 4 0.1245 0.1989 0.6112 1.0
C C24 4 0.1361 0.9703 0.5097 1.0
C C25 4 0.1607 0.9855 0.9858 1.0
C C26 4 0.1841 0.2700 0.5766 1.0
C C27 4 0.1895 0.3421 0.8370 1.0
C C28 4 0.2065 0.1638 0.3028 1.0
C C29 4 0.2240 0.1422 0.9337 1.0
C C30 4 0.2327 0.7784 0.4071 1.0
C C31 4 0.2347 0.5041 0.2810 1.0
C C32 4 0.2474 0.8306 0.1747 1.0
N N33 4 0.0787 0.5350 0.3360 1.0
N N34 4 0.1291 0.2624 0.8599 1.0
N N35 4 0.1504 0.8194 0.7440 1.0
O O36 4 0.0747 0.3172 0.2371 1.0
O O37 4 0.1479 0.6257 0.6382 1.0
]
|
[0.118,0.318,0.258,0.318,0.258,0.164,0.279,0.279,0.224,0.224,0.3,0.3,0.488,0.345,0.238,0.345,0.362,0.362,0.585,0.585,1.0,0.758,0.73,0.726,0.724,0.675,0.541,0.54,0.517,0.513,0.445,0.427,0.329,0.325,0.3,0.296,0.273,0.27,0.263,0.259]
|
COD
|
1548799
|
C12H13N3O
|
data_[H52C48N12O4]
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 [5.7747]
_cell_length_b [6.5171]
_cell_length_c [30.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12N3O]
_chemical_formula_sum '[H52 C48 N12 O4]'
_cell_volume [1132.8934]
_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 0.0770 0.2190 0.7111 1.0
H H1 4 0.1079 0.1129 0.2483 1.0
H H2 4 0.1190 0.5759 0.4269 1.0
H H3 4 0.1350 0.0611 0.9697 1.0
H H4 4 0.1533 0.6837 0.7009 1.0
H H5 4 0.1977 0.6121 0.3510 1.0
H H6 4 0.2306 0.2339 0.5463 1.0
H H7 4 0.2853 0.2050 0.7481 1.0
H H8 4 0.3572 0.0226 0.9448 1.0
H H9 4 0.3822 0.6265 0.1574 1.0
H H10 4 0.3948 0.1246 0.5833 1.0
H H11 4 0.4303 0.7000 0.8078 1.0
H H12 4 0.4442 0.1063 0.5333 1.0
C C13 4 0.0073 0.6067 0.0815 1.0
C C14 4 0.1361 0.2275 0.9132 1.0
C C15 4 0.1760 0.5730 0.0486 1.0
C C16 4 0.1882 0.2032 0.2298 1.0
C C17 4 0.1918 0.0423 0.9411 1.0
C C18 4 0.2837 0.6235 0.6905 1.0
C C19 4 0.3247 0.1147 0.5533 1.0
C C20 4 0.3286 0.5524 0.3407 1.0
C C21 4 0.3367 0.0785 0.2013 1.0
C C22 4 0.3860 0.1486 0.8510 1.0
C C23 4 0.4204 0.7380 0.6644 1.0
C C24 4 0.4684 0.6643 0.3147 1.0
N N25 4 0.0134 0.5285 0.8845 1.0
N N26 4 0.1592 0.0449 0.3583 1.0
N N27 4 0.2356 0.2300 0.3756 1.0
O O28 4 0.1958 0.6974 0.0194 1.0
]
|
[0.273,0.255,0.189,0.313,0.223,0.164,0.272,0.328,0.473,0.345,0.314,0.369,0.233,0.459,0.18,0.379,0.291,0.427,0.845,0.45,1.0,0.268,0.213,0.144,0.115,0.114,0.08,0.07,0.064,0.063,0.062,0.061,0.058,0.058,0.056,0.051,0.051,0.05,0.044,0.041]
|
COD
|
2232152
|
C21H32F2N3O2P
|
data_[P2H64C42N6O4F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2322]
_cell_length_b [10.6188]
_cell_length_c [11.2658]
_cell_angle_alpha [69.4190]
_cell_angle_beta [79.2690]
_cell_angle_gamma [81.5360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH32C21N3(OF)2]
_chemical_formula_sum '[P2 H64 C42 N6 O4 F4]'
_cell_volume [1121.4518]
_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 0.4237 0.4164 0.2082 1.0
H H1 2 0.0139 0.2750 0.5615 1.0
H H2 2 0.0434 0.7605 0.2892 1.0
H H3 2 0.0852 0.1901 0.0405 1.0
H H4 2 0.0852 0.5257 0.3933 1.0
H H5 2 0.1085 0.9197 0.3635 1.0
H H6 2 0.1166 0.6842 0.0137 1.0
H H7 2 0.1182 0.4669 0.1619 1.0
H H8 2 0.1532 0.1059 0.8094 1.0
H H9 2 0.1616 0.5529 0.4927 1.0
H H10 2 0.1697 0.9308 0.7234 1.0
H H11 2 0.1743 0.8016 0.4753 1.0
H H12 2 0.2086 0.0671 0.6099 1.0
H H13 2 0.2250 0.8951 0.9503 1.0
H H14 2 0.2504 0.6255 0.2224 1.0
H H15 2 0.2564 0.2325 0.3300 1.0
H H16 2 0.2701 0.8673 0.2064 1.0
H H17 2 0.2754 0.3381 0.5129 1.0
H H18 2 0.3002 0.0088 0.9666 1.0
H H19 2 0.3043 0.1369 0.7483 1.0
H H20 2 0.3101 0.1560 0.2283 1.0
H H21 2 0.3451 0.8918 0.3081 1.0
H H22 2 0.3483 0.0930 0.3702 1.0
H H23 2 0.3527 0.7561 0.8126 1.0
H H24 2 0.3659 0.8822 0.5924 1.0
H H25 2 0.3890 0.6578 0.4075 1.0
H H26 2 0.3893 0.4297 0.5066 1.0
H H27 2 0.4015 0.4946 0.9219 1.0
H H28 2 0.4281 0.2975 0.4658 1.0
H H29 2 0.4387 0.9955 0.6123 1.0
H H30 2 0.4439 0.6951 0.2575 1.0
H H31 2 0.4521 0.8176 0.9535 1.0
H H32 2 0.4958 0.9532 0.8415 1.0
C C33 2 0.0345 0.6460 0.0529 1.0
C C34 2 0.0361 0.5176 0.1406 1.0
C C35 2 0.0689 0.7288 0.3762 1.0
C C36 2 0.0832 0.5357 0.8035 1.0
C C37 2 0.0847 0.2788 0.9798 1.0
C C38 2 0.1425 0.5877 0.4032 1.0
C C39 2 0.1563 0.8282 0.3860 1.0
C C40 2 0.2025 0.3377 0.9207 1.0
C C41 2 0.2069 0.4661 0.8316 1.0
C C42 2 0.2369 0.9978 0.6882 1.0
C C43 2 0.2430 0.0643 0.7863 1.0
C C44 2 0.2733 0.5913 0.3115 1.0
C C45 2 0.2879 0.8309 0.2963 1.0
C C46 2 0.2916 0.9618 0.9069 1.0
C C47 2 0.3316 0.1771 0.3001 1.0
C C48 2 0.3338 0.5304 0.7635 1.0
C C49 2 0.3604 0.3731 0.4656 1.0
C C50 2 0.3620 0.6904 0.3210 1.0
C C51 2 0.3730 0.9276 0.6539 1.0
C C52 2 0.4209 0.8233 0.7745 1.0
C C53 2 0.4266 0.8882 0.8746 1.0
N N54 2 0.3428 0.4542 0.3325 1.0
N N55 2 0.4244 0.5242 0.8403 1.0
N N56 2 0.4515 0.2517 0.2578 1.0
O O57 2 0.3502 0.4793 0.0967 1.0
O O58 2 0.3509 0.5849 0.6473 1.0
F F59 2 0.0807 0.6637 0.7210 1.0
F F60 2 0.3195 0.2648 0.9503 1.0
]
|
[0.189,0.2,0.288,0.206,0.458,0.099,0.268,0.323,0.189,0.333,0.367,0.286,0.285,0.407,0.381,0.297,0.268,0.384,0.52,0.428,1.0,0.821,0.789,0.75,0.705,0.604,0.583,0.541,0.532,0.529,0.501,0.491,0.411,0.368,0.332,0.33,0.316,0.294,0.291,0.289]
|
COD
|
2240891
|
C19H16CoN3O6
|
data_[Co2H32C38N6O12]
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 [7.0550]
_cell_length_b [7.1900]
_cell_length_c [20.0380]
_cell_angle_alpha [80.2500]
_cell_angle_beta [79.9000]
_cell_angle_gamma [64.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH16C19(NO2)3]
_chemical_formula_sum '[Co2 H32 C38 N6 O12]'
_cell_volume [895.0763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0034 0.5175 0.7819 1.0
H H1 2 0.0830 0.4409 0.0529 1.0
H H2 2 0.1085 0.5552 0.6198 1.0
H H3 2 0.1991 0.4436 0.4078 1.0
H H4 2 0.2190 0.4596 0.5204 1.0
H H5 2 0.2254 0.7813 0.1508 1.0
H H6 2 0.2507 0.6269 0.9674 1.0
H H7 2 0.2557 0.9982 0.9361 1.0
H H8 2 0.2630 0.0900 0.2309 1.0
H H9 2 0.2748 0.9983 0.4681 1.0
H H10 2 0.2794 0.9701 0.3546 1.0
H H11 2 0.2880 0.1310 0.7872 1.0
H H12 2 0.3740 0.9681 0.6840 1.0
H H13 2 0.3752 0.9563 0.5690 1.0
H H14 2 0.3830 0.1910 0.2064 1.0
H H15 2 0.4030 0.2330 0.7648 1.0
H H16 2 0.4385 0.2040 0.8966 1.0
C C17 2 0.1328 0.5334 0.0618 1.0
C C18 2 0.1620 0.6403 0.6322 1.0
C C19 2 0.2106 0.7192 0.1161 1.0
C C20 2 0.2170 0.5541 0.4196 1.0
C C21 2 0.2182 0.6971 0.2951 1.0
C C22 2 0.2260 0.5653 0.4875 1.0
C C23 2 0.2261 0.6350 0.0142 1.0
C C24 2 0.2319 0.7604 0.7946 1.0
C C25 2 0.2347 0.7058 0.3690 1.0
C C26 2 0.2369 0.7693 0.7177 1.0
C C27 2 0.2451 0.7502 0.5804 1.0
C C28 2 0.2452 0.7331 0.5071 1.0
C C29 2 0.2618 0.8700 0.3879 1.0
C C30 2 0.2625 0.8848 0.4562 1.0
C C31 2 0.3202 0.8855 0.6701 1.0
C C32 2 0.3220 0.8769 0.6014 1.0
C C33 2 0.3533 0.9994 0.9616 1.0
C C34 2 0.3908 0.8791 0.0237 1.0
C C35 2 0.4630 0.1216 0.9381 1.0
N N36 2 0.1229 0.5882 0.1258 1.0
N N37 2 0.1553 0.6510 0.6986 1.0
N N38 2 0.2772 0.7531 0.0495 1.0
O O39 2 0.1274 0.5901 0.2850 1.0
O O40 2 0.1426 0.6548 0.8310 1.0
O O41 2 0.2678 0.2026 0.2255 1.0
O O42 2 0.2808 0.2462 0.7747 1.0
O O43 2 0.2958 0.7975 0.2503 1.0
O O44 2 0.3160 0.8566 0.8161 1.0
]
|
[0.524,0.456,0.46,0.544,0.415,0.439,0.47,0.466,0.413,0.429,0.266,0.204,0.203,0.418,0.36,0.201,0.403,0.499,0.506,0.371,1.0,0.77,0.751,0.672,0.664,0.648,0.637,0.627,0.624,0.563,0.562,0.528,0.519,0.511,0.511,0.505,0.492,0.491,0.489,0.488]
|
COD
|
2010754
|
C10H14O3
|
data_[H56C40O12]
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 [6.4152]
_cell_length_b [11.4413]
_cell_length_c [13.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C10O3]
_chemical_formula_sum '[H56 C40 O12]'
_cell_volume [921.5067]
_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 0.0158 0.6973 0.5428 1.0
H H1 4 0.0304 0.0973 0.4614 1.0
H H2 4 0.0549 0.2220 0.6249 1.0
H H3 4 0.1237 0.0795 0.1017 1.0
H H4 4 0.1335 0.1110 0.3765 1.0
H H5 4 0.1483 0.1367 0.9123 1.0
H H6 4 0.1717 0.0962 0.6567 1.0
H H7 4 0.2485 0.1992 0.7415 1.0
H H8 4 0.2688 0.6534 0.8228 1.0
H H9 4 0.2721 0.0339 0.4821 1.0
H H10 4 0.2784 0.0114 0.0564 1.0
H H11 4 0.3530 0.6381 0.7330 1.0
H H12 4 0.4453 0.5512 0.8333 1.0
H H13 4 0.4880 0.1336 0.2297 1.0
C C14 4 0.1447 0.1736 0.9754 1.0
C C15 4 0.1755 0.1048 0.4524 1.0
C C16 4 0.1993 0.1805 0.6663 1.0
C C17 4 0.2369 0.0909 0.0727 1.0
C C18 4 0.3003 0.2149 0.5100 1.0
C C19 4 0.3480 0.6231 0.3662 1.0
C C20 4 0.3913 0.2139 0.6336 1.0
C C21 4 0.4014 0.6332 0.8087 1.0
C C22 4 0.4511 0.1552 0.1565 1.0
C C23 4 0.4949 0.7375 0.0144 1.0
O O24 4 0.1944 0.5569 0.3175 1.0
O O25 4 0.3458 0.6722 0.4580 1.0
O O26 4 0.4486 0.6885 0.0787 1.0
]
|
[0.293,0.328,0.488,0.242,0.526,0.321,0.195,0.233,0.354,0.314,0.492,0.449,0.347,0.565,0.367,0.437,0.985,0.328,0.283,0.57,1.0,0.991,0.952,0.924,0.815,0.748,0.704,0.682,0.67,0.623,0.592,0.582,0.573,0.565,0.558,0.557,0.538,0.525,0.502,0.501]
|
COD
|
4038994
|
C8H4N8
|
data_[H16C32N32]
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 [8.3082]
_cell_length_b [13.8805]
_cell_length_c [8.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H(CN)2]
_chemical_formula_sum '[H16 C32 N32]'
_cell_volume [911.6139]
_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 0.0240 0.5883 0.2480 1.0
H H1 4 0.0347 0.0837 0.7503 1.0
H H2 4 0.2031 0.6769 0.4548 1.0
H H3 4 0.3931 0.5987 0.6630 1.0
C C4 4 0.0998 0.5550 0.3329 1.0
C C5 4 0.1033 0.0442 0.8325 1.0
C C6 4 0.2057 0.6078 0.4556 1.0
C C7 4 0.2148 0.0920 0.9578 1.0
C C8 4 0.2275 0.1949 0.9717 1.0
C C9 4 0.3175 0.5618 0.5786 1.0
C C10 4 0.3228 0.0392 0.0807 1.0
C C11 4 0.4387 0.0926 0.2053 1.0
N N12 4 0.1449 0.2324 0.3892 1.0
N N13 4 0.2156 0.1514 0.4654 1.0
N N14 4 0.2581 0.6141 0.9721 1.0
N N15 4 0.3365 0.1710 0.5892 1.0
N N16 4 0.3451 0.2324 0.0939 1.0
N N17 4 0.3565 0.5825 0.0718 1.0
N N18 4 0.4546 0.1857 0.2145 1.0
N N19 4 0.4595 0.5357 0.1758 1.0
]
|
[0.288,0.592,0.25,0.41,0.189,0.391,0.142,0.719,0.584,0.402,0.124,0.94,0.211,0.322,0.591,0.266,0.466,0.405,0.971,0.531,1.0,0.209,0.08,0.075,0.071,0.069,0.067,0.054,0.05,0.044,0.044,0.043,0.043,0.041,0.04,0.04,0.037,0.035,0.035,0.03]
|
COD
|
2015365
|
C8H28I4N2O2Pb
|
data_[H56Pb2C16I8N4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7917]
_cell_length_b [7.9649]
_cell_length_c [15.0594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H28PbC8I4(NO)2]
_chemical_formula_sum '[H56 Pb2 C16 I8 N4 O4]'
_cell_volume [1117.0930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0148 0.5925 0.5865 1.0
H H1 4 0.0754 0.0068 0.6831 1.0
H H2 4 0.0874 0.5843 0.1395 1.0
H H3 4 0.0918 0.2123 0.2423 0.5
H H4 4 0.1234 0.1438 0.3083 0.5
H H5 4 0.1381 0.0802 0.1239 1.0
H H6 4 0.1396 0.6590 0.8355 0.5
H H7 4 0.1408 0.1814 0.3446 0.5
H H8 4 0.1593 0.6422 0.8301 0.5
H H9 4 0.1833 0.5933 0.6413 1.0
H H10 4 0.2662 0.7332 0.8007 0.5
H H11 4 0.2727 0.6560 0.0291 0.5
H H12 4 0.2846 0.6841 0.1818 0.5
H H13 4 0.2857 0.6442 0.0245 0.5
H H14 4 0.3367 0.6433 0.2112 0.5
H H15 4 0.3892 0.7382 0.9876 0.5
H H16 4 0.3990 0.0944 0.8900 1.0
H H17 4 0.4062 0.0883 0.7853 1.0
H H18 4 0.4210 0.7092 0.2586 0.5
H H19 4 0.4735 0.0045 0.1327 1.0
Pb Pb20 2 0.5000 0.0000 0.5000 1.0
C C21 4 0.0871 0.5933 0.6483 1.0
C C22 4 0.4633 0.0936 0.8514 1.0
C C23 2 0.0681 0.7500 0.7013 1.0
C C24 2 0.1670 0.7500 0.8006 1.0
C C25 2 0.3394 0.7500 0.0346 1.0
C C26 2 0.4482 0.7500 0.1311 1.0
I I27 2 0.1558 0.2500 0.9703 1.0
I I28 2 0.2389 0.7500 0.3991 1.0
I I29 2 0.2946 0.2500 0.5655 1.0
I I30 2 0.4596 0.2500 0.3244 1.0
N N31 2 0.0877 0.2500 0.2984 1.0
N N32 2 0.3639 0.7500 0.2031 1.0
O O33 4 0.1355 0.0037 0.1640 1.0
]
|
[0.429,0.511,0.571,0.382,0.43,0.491,0.369,0.287,0.341,0.514,0.43,0.7,0.556,0.313,0.824,0.374,0.319,0.526,0.661,0.328,1.0,0.923,0.828,0.789,0.732,0.731,0.718,0.695,0.671,0.626,0.595,0.544,0.542,0.535,0.518,0.512,0.499,0.492,0.473,0.472]
|
COD
|
2244019
|
C25H28N2O5S
|
data_[H56C50S2N4O10]
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 [10.0643]
_cell_length_b [10.3592]
_cell_length_c [12.0685]
_cell_angle_alpha [83.2960]
_cell_angle_beta [80.7700]
_cell_angle_gamma [75.6380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C25SN2O5]
_chemical_formula_sum '[H56 C50 S2 N4 O10]'
_cell_volume [1199.2317]
_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 0.8869 0.5220 1.0
H H1 2 0.0078 0.3801 0.5029 1.0
H H2 2 0.0522 0.2880 0.8334 1.0
H H3 2 0.0549 0.5814 0.1205 1.0
H H4 2 0.0623 0.8108 0.4102 1.0
H H5 2 0.0657 0.1657 0.1803 1.0
H H6 2 0.0720 0.3038 0.3911 1.0
H H7 2 0.1011 0.1523 0.5499 1.0
H H8 2 0.1096 0.7085 0.1395 1.0
H H9 2 0.1127 0.0151 0.8208 1.0
H H10 2 0.1509 0.9583 0.9437 1.0
H H11 2 0.1657 0.4121 0.9101 1.0
H H12 2 0.1798 0.7476 0.8810 1.0
H H13 2 0.1910 0.5013 0.2822 1.0
H H14 2 0.2325 0.0595 0.8687 1.0
H H15 2 0.2596 0.6005 0.3338 1.0
H H16 2 0.2632 0.1761 0.2535 1.0
H H17 2 0.2659 0.9271 0.6498 1.0
H H18 2 0.3051 0.5350 0.7467 1.0
H H19 2 0.3279 0.5409 0.2158 1.0
H H20 2 0.3439 0.9775 0.0608 1.0
H H21 2 0.3455 0.8610 0.1606 1.0
H H22 2 0.3594 0.4271 0.9876 1.0
H H23 2 0.3664 0.5581 0.6173 1.0
H H24 2 0.3797 0.9887 0.6895 1.0
H H25 2 0.4687 0.9015 0.8704 1.0
H H26 2 0.4879 0.8828 0.0896 1.0
H H27 2 0.4994 0.6203 0.8657 1.0
C C28 2 0.0018 0.6889 0.5435 1.0
C C29 2 0.0099 0.1803 0.5243 1.0
C C30 2 0.0335 0.6793 0.1163 1.0
C C31 2 0.0988 0.2852 0.0365 1.0
C C32 2 0.1267 0.2170 0.1399 1.0
C C33 2 0.1674 0.5336 0.6386 1.0
C C34 2 0.1853 0.3640 0.9798 1.0
C C35 2 0.1882 0.9857 0.8669 1.0
C C36 2 0.2437 0.2243 0.1838 1.0
C C37 2 0.2785 0.5221 0.2905 1.0
C C38 2 0.2950 0.8674 0.8161 1.0
C C39 2 0.3011 0.3720 0.0261 1.0
C C40 2 0.3114 0.5049 0.6707 1.0
C C41 2 0.3331 0.3012 0.1272 1.0
C C42 2 0.3451 0.9066 0.6933 1.0
C C43 2 0.3657 0.4052 0.3508 1.0
C C44 2 0.3817 0.7917 0.0042 1.0
C C45 2 0.3905 0.8864 0.0858 1.0
C C46 2 0.3917 0.8878 0.4521 1.0
C C47 2 0.4229 0.8249 0.8788 1.0
C C48 2 0.4263 0.3166 0.5247 1.0
C C49 2 0.4572 0.2987 0.2960 1.0
C C50 2 0.4579 0.7985 0.6400 1.0
C C51 2 0.4695 0.2977 0.1688 1.0
C C52 2 0.4753 0.7902 0.5227 1.0
S S53 2 0.4018 0.3319 0.6713 1.0
N N54 2 0.3287 0.9653 0.3932 1.0
N N55 2 0.3508 0.4123 0.4628 1.0
O O56 2 0.0160 0.7319 0.0028 1.0
O O57 2 0.0890 0.4608 0.6639 1.0
O O58 2 0.1375 0.6526 0.5816 1.0
O O59 2 0.2333 0.7582 0.8145 1.0
O O60 2 0.3455 0.6890 0.0363 1.0
]
|
[0.249,0.248,0.438,0.294,0.456,0.133,0.199,0.509,0.508,0.371,0.197,0.207,0.347,0.267,0.306,0.448,0.261,0.224,0.276,0.357,1.0,0.36,0.319,0.316,0.313,0.242,0.241,0.238,0.229,0.222,0.219,0.217,0.205,0.197,0.196,0.168,0.162,0.152,0.147,0.146]
|
COD
|
2226083
|
C35H35ClN4O3
|
data_[H140C140N16Cl4O12]
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 [Pca2_1]
_cell_length_a [21.6090]
_cell_length_b [11.8920]
_cell_length_c [12.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H35C35N4ClO3]
_chemical_formula_sum '[H140 C140 N16 Cl4 O12]'
_cell_volume [3174.9166]
_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 0.0088 0.2461 0.8086 1.0
H H1 4 0.0103 0.1392 0.3326 1.0
H H2 4 0.0123 0.8505 0.3866 1.0
H H3 4 0.0260 0.5106 0.4597 1.0
H H4 4 0.0331 0.8516 0.2650 1.0
H H5 4 0.0336 0.5455 0.3381 1.0
H H6 4 0.0597 0.5316 0.6151 1.0
H H7 4 0.0687 0.2650 0.0797 1.0
H H8 4 0.0693 0.5827 0.7926 1.0
H H9 4 0.0790 0.3904 0.0450 1.0
H H10 4 0.0809 0.2383 0.5579 1.0
H H11 4 0.0958 0.6986 0.2914 1.0
H H12 4 0.0966 0.8501 0.5265 1.0
H H13 4 0.0982 0.3982 0.3581 1.0
H H14 4 0.0983 0.3505 0.1611 1.0
H H15 4 0.0995 0.0352 0.2593 1.0
H H16 4 0.1025 0.9130 0.0615 1.0
H H17 4 0.1137 0.7897 0.3773 1.0
H H18 4 0.1204 0.1027 0.0799 1.0
H H19 4 0.1240 0.4437 0.4683 1.0
H H20 4 0.1252 0.3041 0.7807 1.0
H H21 4 0.1313 0.1325 0.7568 1.0
H H22 4 0.1392 0.4034 0.8605 1.0
H H23 4 0.1426 0.5026 0.3596 1.0
H H24 4 0.1660 0.5659 0.1591 1.0
H H25 4 0.1741 0.2458 0.0935 1.0
H H26 4 0.1807 0.3676 0.0438 1.0
H H27 4 0.2009 0.6672 0.4556 1.0
H H28 4 0.2186 0.1161 0.5604 1.0
H H29 4 0.2201 0.3834 0.7434 1.0
H H30 4 0.2266 0.7595 0.8482 1.0
H H31 4 0.2282 0.2572 0.7774 1.0
H H32 4 0.2311 0.5716 0.6085 1.0
H H33 4 0.2426 0.0015 0.9259 1.0
H H34 4 0.2429 0.3534 0.8603 1.0
C C35 4 0.0243 0.8045 0.3262 1.0
C C36 4 0.0345 0.1615 0.3910 1.0
C C37 4 0.0547 0.5417 0.4073 1.0
C C38 4 0.0681 0.6683 0.0431 1.0
C C39 4 0.0691 0.6058 0.6323 1.0
C C40 4 0.0751 0.6369 0.7392 1.0
C C41 4 0.0772 0.6854 0.5482 1.0
C C42 4 0.0814 0.7379 0.3554 1.0
C C43 4 0.0896 0.7473 0.7707 1.0
C C44 4 0.0912 0.7951 0.5793 1.0
C C45 4 0.0955 0.3290 0.0864 1.0
C C46 4 0.0972 0.8237 0.6872 1.0
C C47 4 0.0977 0.1217 0.4016 1.0
C C48 4 0.0985 0.7799 0.8879 1.0
C C49 4 0.1060 0.9051 0.8985 1.0
C C50 4 0.1084 0.9565 0.9998 1.0
C C51 4 0.1099 0.4645 0.3974 1.0
C C52 4 0.1142 0.9744 0.8112 1.0
C C53 4 0.1194 0.0710 0.0111 1.0
C C54 4 0.1231 0.0528 0.3199 1.0
C C55 4 0.1258 0.0896 0.8190 1.0
C C56 4 0.1291 0.1398 0.9202 1.0
C C57 4 0.1351 0.6590 0.0316 1.0
C C58 4 0.1352 0.1458 0.4911 1.0
C C59 4 0.1516 0.3280 0.8399 1.0
C C60 4 0.1530 0.7186 0.9418 1.0
C C61 4 0.1545 0.3014 0.0475 1.0
C C62 4 0.1783 0.6040 0.0970 1.0
C C63 4 0.1822 0.0114 0.3287 1.0
C C64 4 0.1946 0.1004 0.4997 1.0
C C65 4 0.2145 0.7214 0.9104 1.0
C C66 4 0.2163 0.3307 0.8019 1.0
C C67 4 0.2181 0.0326 0.4194 1.0
C C68 4 0.2394 0.6081 0.0666 1.0
C C69 4 0.2425 0.6657 0.4747 1.0
N N70 4 0.0126 0.2276 0.4631 1.0
N N71 4 0.0476 0.7363 0.9589 1.0
N N72 4 0.0721 0.6565 0.4412 1.0
N N73 4 0.1421 0.2527 0.9319 1.0
Cl Cl74 4 0.2130 0.9287 0.2245 1.0
O O75 4 0.0335 0.6285 0.1133 1.0
O O76 4 0.1117 0.9355 0.7056 1.0
O O77 4 0.1154 0.2139 0.5725 1.0
]
|
[0.334,0.091,0.428,0.508,0.51,0.51,0.201,0.201,0.24,0.121,0.121,0.184,0.184,0.27,0.159,0.27,0.296,0.296,0.517,0.362,1.0,0.902,0.645,0.478,0.412,0.396,0.387,0.38,0.361,0.304,0.296,0.293,0.291,0.277,0.277,0.275,0.256,0.251,0.224,0.223]
|
COD
|
2220031
|
C22H22CuN2O8
|
data_[Cu2H44C44N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6680]
_cell_length_b [10.0120]
_cell_length_c [11.7630]
_cell_angle_alpha [85.2510]
_cell_angle_beta [80.3810]
_cell_angle_gamma [75.3830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH22C22(NO4)2]
_chemical_formula_sum '[Cu2 H44 C44 N4 O16]'
_cell_volume [1085.2844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0264 0.8426 0.5928 1.0
H H1 2 0.0307 0.0662 0.8191 1.0
H H2 2 0.0482 0.5118 0.6150 1.0
H H3 2 0.0634 0.2799 0.0562 1.0
H H4 2 0.1110 0.2290 0.9299 1.0
H H5 2 0.1155 0.3787 0.6861 1.0
H H6 2 0.1265 0.1178 0.6454 1.0
H H7 2 0.1343 0.3775 0.5512 1.0
H H8 2 0.1344 0.9178 0.8215 1.0
H H9 2 0.1489 0.3625 0.9632 1.0
H H10 2 0.1739 0.0167 0.1286 1.0
H H11 2 0.1866 0.6345 0.2653 1.0
H H12 2 0.2629 0.0241 0.6931 1.0
H H13 2 0.2760 0.4970 0.1259 1.0
H H14 2 0.3435 0.5115 0.9960 1.0
H H15 2 0.3593 0.3212 0.3877 1.0
H H16 2 0.3664 0.9605 0.5062 1.0
H H17 2 0.3973 0.0705 0.0661 1.0
H H18 2 0.4151 0.6535 0.5961 1.0
H H19 2 0.4223 0.8282 0.9155 1.0
H H20 2 0.4455 0.2420 0.8297 1.0
H H21 2 0.4873 0.1285 0.6649 1.0
H H22 2 0.4892 0.5218 0.6666 1.0
C C23 2 0.0766 0.9858 0.7738 1.0
C C24 2 0.0779 0.3088 0.9761 1.0
C C25 2 0.1286 0.4326 0.6155 1.0
C C26 2 0.1556 0.0667 0.1949 1.0
C C27 2 0.1672 0.6685 0.0430 1.0
C C28 2 0.1694 0.0249 0.6728 1.0
C C29 2 0.2202 0.7564 0.3824 1.0
C C30 2 0.2502 0.6847 0.2799 1.0
C C31 2 0.2522 0.2083 0.3138 1.0
C C32 2 0.2642 0.1313 0.2149 1.0
C C33 2 0.2688 0.5552 0.6899 1.0
C C34 2 0.2968 0.9129 0.5007 1.0
C C35 2 0.3016 0.5622 0.0653 1.0
C C36 2 0.3203 0.8306 0.4035 1.0
C C37 2 0.3649 0.2707 0.3234 1.0
C C38 2 0.3721 0.6873 0.2003 1.0
C C39 2 0.3889 0.1208 0.1310 1.0
C C40 2 0.4070 0.6012 0.6690 1.0
C C41 2 0.4452 0.8257 0.3209 1.0
C C42 2 0.4712 0.7579 0.2228 1.0
C C43 2 0.4834 0.2571 0.2380 1.0
C C44 2 0.4966 0.1810 0.1410 1.0
N N45 2 0.0342 0.0715 0.2610 1.0
N N46 2 0.1881 0.9275 0.5815 1.0
O O47 2 0.0568 0.6085 0.0553 1.0
O O48 2 0.1002 0.7527 0.4518 1.0
O O49 2 0.1423 0.2237 0.3977 1.0
O O50 2 0.1593 0.7887 0.0185 1.0
O O51 2 0.1777 0.5830 0.7711 1.0
O O52 2 0.2615 0.4781 0.6071 1.0
O O53 2 0.4038 0.6842 0.7607 1.0
O O54 2 0.4053 0.6228 0.0983 1.0
]
|
[0.301,0.264,0.214,0.128,0.455,0.294,0.574,0.321,0.322,0.621,0.471,0.506,0.46,0.142,0.125,0.406,0.228,0.555,0.462,0.437,1.0,0.427,0.193,0.173,0.155,0.148,0.142,0.136,0.116,0.113,0.113,0.104,0.089,0.087,0.082,0.081,0.08,0.077,0.076,0.076]
|
COD
|
2213562
|
C15H14Cl4N2O4S
|
data_[H28C30S2N4Cl8O8]
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 [8.0229]
_cell_length_b [9.9314]
_cell_length_c [11.8275]
_cell_angle_alpha [68.4070]
_cell_angle_beta [80.9640]
_cell_angle_gamma [81.6150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15SN2(ClO)4]
_chemical_formula_sum '[H28 C30 S2 N4 Cl8 O8]'
_cell_volume [861.4030]
_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 0.0572 0.9509 0.8231 1.0
H H1 2 0.0776 0.9671 0.6232 1.0
H H2 2 0.0789 0.9247 0.2395 1.0
H H3 2 0.1220 0.6654 0.2588 1.0
H H4 2 0.1426 0.3756 0.4538 1.0
H H5 2 0.1675 0.5515 0.5381 1.0
H H6 2 0.2422 0.0246 0.6380 1.0
H H7 2 0.2606 0.8154 0.5001 1.0
H H8 2 0.2783 0.8454 0.3593 1.0
H H9 2 0.3254 0.9615 0.4067 1.0
H H10 2 0.3280 0.5249 0.6067 1.0
H H11 2 0.3280 0.8140 0.1178 1.0
H H12 2 0.3460 0.5091 0.4781 1.0
H H13 2 0.4130 0.7390 0.2106 1.0
C C14 2 0.0420 0.0480 0.7627 1.0
C C15 2 0.1109 0.3054 0.7316 1.0
C C16 2 0.1201 0.0446 0.6386 1.0
C C17 2 0.1504 0.4955 0.8343 1.0
C C18 2 0.1627 0.3578 0.8271 1.0
C C19 2 0.1897 0.1029 0.9052 1.0
C C20 2 0.1925 0.2875 0.5139 1.0
C C21 2 0.2121 0.5118 0.9328 1.0
C C22 2 0.2251 0.2376 0.9217 1.0
C C23 2 0.2460 0.3334 0.6159 1.0
C C24 2 0.2746 0.4948 0.5539 1.0
C C25 2 0.2855 0.3913 0.0228 1.0
C C26 2 0.2904 0.2523 0.0179 1.0
C C27 2 0.3263 0.8593 0.4231 1.0
C C28 2 0.4954 0.2097 0.5717 1.0
S S29 2 0.3985 0.2350 0.4407 1.0
N N30 2 0.1141 0.1482 0.8007 1.0
N N31 2 0.4101 0.2544 0.6541 1.0
Cl Cl32 2 0.0530 0.6475 0.7308 1.0
Cl Cl33 2 0.1995 0.6797 0.9448 1.0
Cl Cl34 2 0.3643 0.4151 0.1397 1.0
Cl Cl35 2 0.3785 0.1046 0.1292 1.0
O O36 2 0.0449 0.6313 0.3107 1.0
O O37 2 0.0805 0.1804 0.5442 1.0
O O38 2 0.2140 0.9764 0.9738 1.0
O O39 2 0.3375 0.7408 0.1775 1.0
]
|
[0.276,0.326,0.372,0.381,0.429,0.615,0.444,0.391,0.31,0.451,0.342,0.501,0.752,0.754,0.537,0.449,0.711,0.81,0.903,0.415,1.0,0.718,0.543,0.461,0.407,0.391,0.384,0.355,0.352,0.332,0.322,0.296,0.288,0.281,0.27,0.27,0.256,0.255,0.249,0.243]
|
COD
|
2207922
|
CuH12N2O12
|
data_[Cu2H24N4O24]
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
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 [5.7404]
_cell_length_b [7.6452]
_cell_length_c [11.4655]
_cell_angle_alpha [106.4280]
_cell_angle_beta [98.3990]
_cell_angle_gamma [101.5040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH12(NO6)2]
_chemical_formula_sum '[Cu2 H24 N4 O24]'
_cell_volume [461.8397]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.1724 0.1452 0.2324 1.0
H H1 2 0.0370 0.0480 0.6480 1.0
H H2 2 0.1380 0.3430 0.4490 1.0
H H3 2 0.1440 0.4120 0.1340 1.0
H H4 2 0.1800 0.8110 0.1060 1.0
H H5 2 0.1850 0.4790 0.3650 1.0
H H6 2 0.2210 0.8980 0.3560 1.0
H H7 2 0.2300 0.9420 0.0180 1.0
H H8 2 0.2340 0.0970 0.8630 1.0
H H9 2 0.2910 0.8930 0.8100 1.0
H H10 2 0.3880 0.3400 0.1110 1.0
H H11 2 0.3930 0.6280 0.6770 1.0
H H12 2 0.4190 0.7840 0.6060 1.0
N N13 2 0.2071 0.4478 0.8725 1.0
N N14 2 0.4187 0.2366 0.6097 1.0
O O15 2 0.0202 0.6086 0.1371 1.0
O O16 2 0.0978 0.3582 0.3683 1.0
O O17 2 0.1346 0.9950 0.3531 1.0
O O18 2 0.1905 0.9636 0.8547 1.0
O O19 2 0.2220 0.3095 0.1238 1.0
O O20 2 0.2520 0.9347 0.1031 1.0
O O21 2 0.2852 0.3470 0.6075 1.0
O O22 2 0.2920 0.6131 0.8766 1.0
O O23 2 0.3415 0.3402 0.8768 1.0
O O24 2 0.3467 0.0874 0.6303 1.0
O O25 2 0.3683 0.7234 0.4107 1.0
O O26 2 0.4575 0.7600 0.6854 1.0
]
|
[0.393,0.371,0.513,0.373,0.447,0.589,0.746,0.349,0.56,0.425,0.447,0.296,0.362,0.6,0.544,0.197,0.24,0.625,0.699,0.791,1.0,0.733,0.665,0.645,0.586,0.529,0.529,0.51,0.488,0.467,0.466,0.458,0.456,0.426,0.414,0.404,0.389,0.376,0.374,0.345]
|
COD
|
2236230
|
C7H10N2O2
|
data_[H20C14N4O4]
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 [7.1102]
_cell_length_b [7.8170]
_cell_length_c [8.2454]
_cell_angle_alpha [97.2700]
_cell_angle_beta [93.4310]
_cell_angle_gamma [115.6800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C7(NO)2]
_chemical_formula_sum '[H20 C14 N4 O4]'
_cell_volume [406.3121]
_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 0.0491 0.7950 0.4371 1.0
H H1 2 0.0524 0.1910 0.4012 1.0
H H2 2 0.0765 0.3910 0.4882 1.0
H H3 2 0.1654 0.2367 0.8187 1.0
H H4 2 0.1770 0.0640 0.8893 1.0
H H5 2 0.2358 0.2586 0.0071 1.0
H H6 2 0.2552 0.6567 0.0599 1.0
H H7 2 0.3525 0.6365 0.3051 1.0
H H8 2 0.4263 0.1949 0.6227 1.0
H H9 2 0.4502 0.4036 0.6772 1.0
C C10 2 0.0158 0.7445 0.5374 1.0
C C11 2 0.1860 0.7109 0.7792 1.0
C C12 2 0.2406 0.2016 0.8982 1.0
C C13 2 0.3876 0.7106 0.0252 1.0
C C14 2 0.3885 0.7570 0.8695 1.0
C C15 2 0.4282 0.1380 0.2042 1.0
C C16 2 0.4991 0.3117 0.7013 1.0
N N17 2 0.2850 0.0507 0.2657 1.0
N N18 2 0.4586 0.2707 0.8670 1.0
O O19 2 0.0160 0.6248 0.8251 1.0
O O20 2 0.2062 0.7753 0.6342 1.0
]
|
[0.285,0.184,0.383,0.3,0.565,0.256,0.505,0.279,0.381,0.61,0.335,0.398,0.493,0.52,0.272,0.533,0.202,0.243,0.397,0.435,1.0,0.455,0.399,0.381,0.282,0.261,0.21,0.204,0.201,0.2,0.187,0.183,0.165,0.157,0.15,0.148,0.146,0.132,0.131,0.13]
|
COD
|
2229292
|
C16H38N6O4S2Sn4
|
data_[Sn4H38C16S2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [7.3693]
_cell_length_b [9.3457]
_cell_length_c [11.9930]
_cell_angle_alpha [71.6810]
_cell_angle_beta [76.7800]
_cell_angle_gamma [77.1180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2H19C8SN3O2]
_chemical_formula_sum '[Sn4 H38 C16 S2 N6 O4]'
_cell_volume [753.0672]
_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
[
Sn Sn0 2 0.2353 0.5008 0.2583 1.0
Sn Sn1 2 0.4280 0.6866 0.9782 1.0
H H2 2 0.0223 0.1490 0.8636 1.0
H H3 2 0.0808 0.4986 0.8052 1.0
H H4 2 0.0926 0.5901 0.6671 1.0
H H5 2 0.0940 0.7085 0.9299 1.0
H H6 2 0.0946 0.8810 0.2218 1.0
H H7 2 0.1291 0.4072 0.7066 1.0
H H8 2 0.1450 0.9496 0.0804 1.0
H H9 2 0.1712 0.8649 0.8573 1.0
H H10 2 0.1793 0.8401 0.5231 1.0
H H11 2 0.2432 0.7173 0.8088 1.0
H H12 2 0.2444 0.2463 0.0280 1.0
H H13 2 0.2864 0.8975 0.5989 1.0
H H14 2 0.3203 0.6445 0.3888 1.0
H H15 2 0.3538 0.2769 0.8932 1.0
H H16 2 0.3791 0.4651 0.4465 1.0
H H17 2 0.4033 0.7921 0.5155 1.0
H H18 2 0.4044 0.1162 0.9883 1.0
H H19 2 0.4696 0.9262 0.2852 1.0
H H20 2 0.4873 0.4458 0.6673 1.0
C C21 2 0.0559 0.4987 0.7284 1.0
C C22 2 0.1025 0.8628 0.1446 1.0
C C23 2 0.2041 0.7532 0.8804 1.0
C C24 2 0.2588 0.1574 0.4269 1.0
C C25 2 0.2958 0.8737 0.5236 1.0
C C26 2 0.3661 0.2266 0.9768 1.0
C C27 2 0.3814 0.5474 0.3718 1.0
C C28 2 0.4119 0.0140 0.3117 1.0
S S29 2 0.1405 0.2170 0.5481 1.0
N N30 2 0.3105 0.2459 0.3171 1.0
N N31 2 0.3234 0.0093 0.4248 1.0
N N32 2 0.4081 0.1541 0.2438 1.0
O O33 2 0.2321 0.7285 0.1376 1.0
O O34 2 0.3998 0.4777 0.1028 1.0
]
|
[0.289,0.158,0.447,0.324,0.286,0.32,0.595,0.439,0.387,0.524,0.337,0.452,0.552,0.556,0.34,0.5,0.357,0.376,0.42,0.357,1.0,0.927,0.757,0.658,0.655,0.615,0.584,0.513,0.502,0.443,0.418,0.414,0.412,0.411,0.391,0.39,0.387,0.381,0.344,0.341]
|
COD
|
2021075
|
C29H31ClN4O4
|
data_[H124C116N16Cl4O16]
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 [9.5195]
_cell_length_b [15.7842]
_cell_length_c [20.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31C29N4ClO4]
_chemical_formula_sum '[H124 C116 N16 Cl4 O16]'
_cell_volume [2827.6273]
_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 0.0053 0.6489 0.4757 1.0
H H1 4 0.0206 0.5280 0.2035 1.0
H H2 4 0.0237 0.6792 0.1191 1.0
H H3 4 0.0552 0.7474 0.9103 1.0
H H4 4 0.0783 0.5755 0.0544 1.0
H H5 4 0.1125 0.1796 0.7234 1.0
H H6 4 0.1504 0.1229 0.2911 1.0
H H7 4 0.1688 0.0966 0.7686 1.0
H H8 4 0.1847 0.1201 0.6374 1.0
H H9 4 0.1874 0.7266 0.7537 1.0
H H10 4 0.1947 0.1071 0.1438 0.443
H H11 4 0.1974 0.5412 0.4187 1.0
H H12 4 0.2291 0.0360 0.6816 1.0
H H13 4 0.2561 0.1741 0.1284 0.557
H H14 4 0.2686 0.0196 0.1398 0.443
H H15 4 0.2736 0.0514 0.2123 0.443
H H16 4 0.2779 0.1623 0.2071 0.557
H H17 4 0.2882 0.6045 0.7346 1.0
H H18 4 0.2886 0.1550 0.7564 1.0
H H19 4 0.3007 0.0138 0.0306 1.0
H H20 4 0.3105 0.1289 0.3486 1.0
H H21 4 0.3514 0.6103 0.0467 1.0
H H22 4 0.3622 0.0574 0.1771 0.557
H H23 4 0.3674 0.5954 0.2586 1.0
H H24 4 0.3770 0.2221 0.4853 1.0
H H25 4 0.3781 0.1077 0.5674 1.0
H H26 4 0.3807 0.1672 0.9011 1.0
H H27 4 0.3889 0.2225 0.1902 0.557
H H28 4 0.3995 0.1694 0.1781 0.443
H H29 4 0.4300 0.7337 0.1400 1.0
H H30 4 0.4514 0.6660 0.1754 1.0
H H31 4 0.4525 0.0924 0.1474 0.443
H H32 4 0.4557 0.1128 0.1466 0.557
H H33 4 0.4600 0.5476 0.0388 1.0
H H34 4 0.4894 0.0512 0.8793 1.0
H H35 4 0.4921 0.0444 0.6749 1.0
C C36 4 0.0038 0.5531 0.8700 1.0
C C37 4 0.0083 0.7255 0.5533 1.0
C C38 4 0.0188 0.7048 0.4914 1.0
C C39 4 0.0302 0.6931 0.0769 1.0
C C40 4 0.0494 0.7329 0.9525 1.0
C C41 4 0.0625 0.6310 0.0378 1.0
C C42 4 0.0714 0.6498 0.9748 1.0
C C43 4 0.1083 0.5830 0.9343 1.0
C C44 4 0.1446 0.6371 0.3103 1.0
C C45 4 0.1592 0.0842 0.6688 1.0
C C46 4 0.1846 0.1333 0.7354 1.0
C C47 4 0.1893 0.0437 0.3655 1.0
C C48 4 0.2594 0.5454 0.9615 1.0
C C49 4 0.2740 0.7034 0.7905 1.0
C C50 4 0.2791 0.6801 0.3702 1.0
C C51 4 0.2814 0.5680 0.4542 1.0
C C52 4 0.3306 0.1708 0.1771 0.557
C C53 4 0.3341 0.6307 0.7788 1.0
C C54 4 0.3385 0.7454 0.8569 1.0
C C55 4 0.3424 0.6422 0.4379 1.0
C C56 4 0.3432 0.5350 0.5210 1.0
C C57 4 0.4218 0.1093 0.1845 1.0
C C58 4 0.4646 0.2459 0.5212 1.0
C C59 4 0.4665 0.1318 0.6025 1.0
C C60 4 0.4666 0.1432 0.9378 1.0
C C61 4 0.4668 0.5944 0.8335 1.0
C C62 4 0.4702 0.5740 0.5752 1.0
C C63 4 0.4722 0.7073 0.9127 1.0
C C64 4 0.4733 0.6818 0.4934 1.0
C C65 4 0.2781 0.0686 0.1689 0.443
N N66 4 0.0460 0.0096 0.3369 1.0
N N67 4 0.2203 0.1056 0.3311 1.0
N N68 4 0.2979 0.0168 0.4277 1.0
N N69 4 0.3699 0.5707 0.0229 1.0
Cl Cl70 4 0.0311 0.1473 0.8978 1.0
O O71 4 0.0127 0.6512 0.3034 1.0
O O72 4 0.1792 0.5900 0.2705 1.0
O O73 4 0.4440 0.6008 0.2504 1.0
O O74 4 0.4640 0.6855 0.1409 1.0
]
|
[0.25,0.24,0.229,0.269,0.25,0.242,0.29,0.294,0.261,0.303,0.184,0.315,0.481,0.465,0.44,0.229,0.272,0.327,0.219,0.297,1.0,0.566,0.382,0.379,0.376,0.371,0.341,0.242,0.236,0.234,0.218,0.213,0.196,0.189,0.176,0.167,0.148,0.147,0.141,0.14]
|
COD
|
2011101
|
C21H24
|
data_[H48C42]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3940]
_cell_length_b [9.4830]
_cell_length_c [11.0420]
_cell_angle_alpha [114.0300]
_cell_angle_beta [104.1400]
_cell_angle_gamma [101.4500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7]
_chemical_formula_sum '[H48 C42]'
_cell_volume [820.3932]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0020 0.2219 0.6324 1.0
H H1 2 0.0235 0.4049 0.2218 1.0
H H2 2 0.0674 0.1718 0.2110 1.0
H H3 2 0.0871 0.3010 0.8714 1.0
H H4 2 0.1229 0.0081 0.2902 1.0
H H5 2 0.1406 0.9495 0.0505 1.0
H H6 2 0.1418 0.3605 0.5454 1.0
H H7 2 0.1839 0.7963 0.7338 1.0
H H8 2 0.1891 0.7305 0.5793 1.0
H H9 2 0.2192 0.9866 0.6182 1.0
H H10 2 0.2304 0.6288 0.2807 1.0
H H11 2 0.2477 0.9288 0.3253 1.0
H H12 2 0.2488 0.8514 0.0793 1.0
H H13 2 0.2726 0.1115 0.4286 1.0
H H14 2 0.2740 0.0574 0.7844 1.0
H H15 2 0.3053 0.9871 0.0385 1.0
H H16 2 0.3148 0.5180 0.0240 1.0
H H17 2 0.3543 0.5608 0.5727 1.0
H H18 2 0.4422 0.8452 0.8362 1.0
H H19 2 0.4583 0.6540 0.9381 1.0
H H20 2 0.4651 0.0719 0.6404 1.0
H H21 2 0.4777 0.8221 0.5835 1.0
H H22 2 0.4780 0.6154 0.3237 1.0
H H23 2 0.4794 0.8699 0.1949 1.0
C C24 2 0.0935 0.3097 0.6944 1.0
C C25 2 0.1241 0.4004 0.2404 1.0
C C26 2 0.1442 0.3563 0.8364 1.0
C C27 2 0.1514 0.2610 0.2339 1.0
C C28 2 0.1780 0.3927 0.6421 1.0
C C29 2 0.2322 0.0280 0.3308 1.0
C C30 2 0.2463 0.8103 0.6787 1.0
C C31 2 0.2465 0.9562 0.0890 1.0
C C32 2 0.2471 0.5331 0.2748 1.0
C C33 2 0.2801 0.4855 0.9273 1.0
C C34 2 0.2869 0.9845 0.6989 1.0
C C35 2 0.3006 0.2478 0.2605 1.0
C C36 2 0.3153 0.5229 0.7320 1.0
C C37 2 0.3185 0.0853 0.2476 1.0
C C38 2 0.3658 0.5677 0.8757 1.0
C C39 2 0.3956 0.5246 0.3005 1.0
C C40 2 0.4037 0.7914 0.7320 1.0
C C41 2 0.4064 0.6167 0.6764 1.0
C C42 2 0.4254 0.3827 0.2924 1.0
C C43 2 0.4566 0.0388 0.7114 1.0
C C44 2 0.4918 0.1118 0.3133 1.0
]
|
[0.242,0.249,0.22,0.366,0.328,0.165,0.193,0.21,0.318,0.215,0.104,0.397,0.578,0.437,0.23,0.262,0.5,0.181,0.626,0.199,1.0,0.401,0.308,0.24,0.214,0.185,0.18,0.176,0.174,0.165,0.16,0.153,0.152,0.152,0.145,0.138,0.13,0.126,0.116,0.111]
|
COD
|
2016240
|
C14H6Ag2N2NiO10
|
data_[Ni1Ag2H6C14N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
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 [4.9739]
_cell_length_b [8.8459]
_cell_length_c [9.1479]
_cell_angle_alpha [93.8290]
_cell_angle_beta [94.9300]
_cell_angle_gamma [103.0610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiAg2H6C14(NO5)2]
_chemical_formula_sum '[Ni1 Ag2 H6 C14 N2 O10]'
_cell_volume [389.0881]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
Ag Ag1 2 0.0764 0.4510 0.8349 1.0
H H2 2 0.2142 0.0113 0.5785 1.0
H H3 2 0.2241 0.9574 0.0737 1.0
H H4 2 0.4953 0.8401 0.2279 1.0
C C5 2 0.1296 0.7078 0.4858 1.0
C C6 2 0.1998 0.2679 0.0820 1.0
C C7 2 0.3132 0.8072 0.6140 1.0
C C8 2 0.3244 0.9649 0.6400 1.0
C C9 2 0.3412 0.0159 0.1522 1.0
C C10 2 0.3550 0.1741 0.1779 1.0
C C11 2 0.4972 0.0541 0.7560 1.0
N N12 2 0.4793 0.7438 0.7063 1.0
O O13 2 0.0107 0.7018 0.8727 1.0
O O14 2 0.0988 0.2645 0.5453 1.0
O O15 2 0.2281 0.6074 0.4127 1.0
O O16 2 0.2969 0.3001 0.9645 1.0
O O17 2 0.4596 0.5871 0.6920 1.0
]
|
[0.317,0.493,0.535,0.267,0.295,0.292,0.292,0.328,0.474,0.374,0.348,0.348,0.42,0.242,0.45,0.489,0.358,0.503,0.242,0.525,1.0,0.806,0.76,0.736,0.717,0.658,0.654,0.628,0.614,0.59,0.567,0.564,0.558,0.552,0.548,0.545,0.539,0.516,0.505,0.496]
|
COD
|
2103440
|
C52H74Fe2N2O9
|
data_[Fe4H148C104N4O18]
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
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 [10.3588]
_cell_length_b [11.9612]
_cell_length_c [22.7731]
_cell_angle_alpha [74.9690]
_cell_angle_beta [78.0660]
_cell_angle_gamma [64.4590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2H74C52N2O9]
_chemical_formula_sum '[Fe4 H148 C104 N4 O18]'
_cell_volume [2444.1759]
_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
[
Fe Fe0 2 0.0324 0.1287 0.3702 1.0
Fe Fe1 2 0.3641 0.8853 0.8050 1.0
H H2 2 0.0075 0.3765 0.9897 1.0
H H3 2 0.0085 0.5508 0.8122 0.5
H H4 2 0.0283 0.0524 0.0379 1.0
H H5 2 0.0409 0.7068 0.2825 1.0
H H6 2 0.0498 0.9293 0.4657 1.0
H H7 2 0.0533 0.4193 0.8609 0.5
H H8 2 0.0538 0.7577 0.3387 1.0
H H9 2 0.0566 0.3858 0.6237 1.0
H H10 2 0.0605 0.2170 0.4640 1.0
H H11 2 0.0625 0.4508 0.7680 0.5
H H12 2 0.0636 0.4541 0.8654 0.5
H H13 2 0.0736 0.9954 0.8000 1.0
H H14 2 0.0748 0.5083 0.3445 1.0
H H15 2 0.0881 0.2989 0.1116 1.0
H H16 2 0.0919 0.1374 0.9838 1.0
H H17 2 0.0922 0.6030 0.4451 1.0
H H18 2 0.0963 0.4476 0.7378 0.5
H H19 2 0.0963 0.5762 0.9511 1.0
H H20 2 0.0975 0.7766 0.9109 1.0
H H21 2 0.1016 0.4638 0.4493 1.0
H H22 2 0.1152 0.8947 0.1292 1.0
H H23 2 0.1189 0.9114 0.6990 1.0
H H24 2 0.1224 0.7152 0.1013 1.0
H H25 2 0.1328 0.6498 0.6951 1.0
H H26 2 0.1364 0.2721 0.2769 1.0
H H27 2 0.1386 0.3174 0.7860 0.5
H H28 2 0.1402 0.6837 0.1727 1.0
H H29 2 0.1423 0.7337 0.9790 1.0
H H30 2 0.1478 0.3837 0.0560 1.0
H H31 2 0.1484 0.2988 0.7849 0.5
H H32 2 0.1507 0.0752 0.1087 1.0
H H33 2 0.1686 0.9974 0.8936 1.0
H H34 2 0.1734 0.3086 0.8779 0.5
H H35 2 0.1824 0.9537 0.5840 1.0
H H36 2 0.2224 0.8654 0.0291 1.0
H H37 2 0.2312 0.0509 0.7063 1.0
H H38 2 0.2383 0.3844 0.5297 1.0
H H39 2 0.2557 0.1566 0.5639 1.0
H H40 2 0.2574 0.1872 0.3746 1.0
H H41 2 0.2586 0.8987 0.3819 1.0
H H42 2 0.2613 0.4722 0.7268 0.5
H H43 2 0.2681 0.8139 0.1554 1.0
H H44 2 0.2699 0.2104 0.0050 1.0
H H45 2 0.2747 0.7046 0.2764 1.0
H H46 2 0.2839 0.5655 0.2811 1.0
H H47 2 0.2958 0.6820 0.8202 1.0
H H48 2 0.3033 0.6609 0.3809 1.0
H H49 2 0.3064 0.2473 0.4611 1.0
H H50 2 0.3091 0.5164 0.1234 1.0
H H51 2 0.3204 0.1697 0.0721 1.0
H H52 2 0.3210 0.4125 0.3853 1.0
H H53 2 0.3222 0.2515 0.6362 1.0
H H54 2 0.3251 0.4127 0.7101 0.5
H H55 2 0.3430 0.3223 0.7372 0.5
H H56 2 0.3445 0.5190 0.4758 1.0
H H57 2 0.3502 0.6794 0.6610 1.0
H H58 2 0.3522 0.9849 0.0126 1.0
H H59 2 0.3569 0.6245 0.0262 1.0
H H60 2 0.3613 0.9433 0.2217 1.0
H H61 2 0.3679 0.2765 0.7566 0.5
H H62 2 0.3683 0.2091 0.2521 1.0
H H63 2 0.3693 0.4833 0.7782 0.5
H H64 2 0.3795 0.9519 0.0774 1.0
H H65 2 0.3811 0.0492 0.5307 1.0
H H66 2 0.3887 0.5727 0.1537 1.0
H H67 2 0.3929 0.3549 0.8260 0.5
H H68 2 0.3962 0.7027 0.9076 1.0
H H69 2 0.3967 0.2343 0.1368 1.0
H H70 2 0.4065 0.4042 0.5768 1.0
H H71 2 0.4119 0.4644 0.7820 0.5
H H72 2 0.4274 0.0830 0.7414 1.0
H H73 2 0.4340 0.5549 0.3488 1.0
H H74 2 0.4416 0.0364 0.6283 1.0
H H75 2 0.4429 0.9331 0.4247 1.0
H H76 2 0.4549 0.3153 0.8099 0.5
H H77 2 0.4627 0.7002 0.4561 1.0
H H78 2 0.4646 0.4182 0.4476 1.0
H H79 2 0.4724 0.7622 0.0072 1.0
H H80 2 0.4728 0.1980 0.4702 1.0
H H81 2 0.4884 0.2040 0.6451 1.0
H H82 2 0.4942 0.4507 0.9442 1.0
H H83 2 0.4948 0.7335 0.0779 1.0
C C84 2 0.0158 0.6493 0.9659 1.0
C C85 2 0.0424 0.9568 0.4230 1.0
C C86 2 0.0462 0.2399 0.4219 1.0
C C87 2 0.0488 0.5802 0.3648 1.0
C C88 2 0.0526 0.9540 0.6693 1.0
C C89 2 0.0609 0.1224 0.0282 1.0
C C90 2 0.0620 0.7585 0.9547 1.0
C C91 2 0.0623 0.6852 0.6672 1.0
C C92 2 0.0879 0.9776 0.6049 1.0
C C93 2 0.0885 0.2705 0.3173 1.0
C C94 2 0.0885 0.6822 0.3201 1.0
C C95 2 0.0889 0.4691 0.8247 0.5
C C96 2 0.0901 0.7033 0.6019 1.0
C C97 2 0.1014 0.9936 0.3189 1.0
C C98 2 0.1150 0.3137 0.0669 1.0
C C99 2 0.1254 0.5335 0.4224 1.0
C C100 2 0.1470 0.3810 0.7864 0.5
C C101 2 0.1520 0.3980 0.7731 0.5
C C102 2 0.1545 0.0133 0.8000 1.0
C C103 2 0.1558 0.3912 0.8500 0.5
C C104 2 0.1567 0.2232 0.3719 1.0
C C105 2 0.1594 0.9394 0.3761 1.0
C C106 2 0.1804 0.0031 0.2576 1.0
C C107 2 0.1857 0.0877 0.0641 1.0
C C108 2 0.1872 0.7027 0.1310 1.0
C C109 2 0.2081 0.0141 0.8524 1.0
C C110 2 0.2094 0.8236 0.1237 1.0
C C111 2 0.2344 0.6691 0.5650 1.0
C C112 2 0.2378 0.1942 0.0492 1.0
C C113 2 0.2432 0.0439 0.7475 1.0
C C114 2 0.2508 0.6353 0.3036 1.0
C C115 2 0.2846 0.3939 0.7584 0.5
C C116 2 0.2853 0.8520 0.0604 1.0
C C117 2 0.2881 0.4870 0.4052 1.0
C C118 2 0.3080 0.3682 0.7522 0.5
C C119 2 0.3235 0.4240 0.7992 0.5
C C120 2 0.3284 0.5918 0.1210 1.0
C C121 2 0.3287 0.5891 0.3606 1.0
C C122 2 0.3314 0.0443 0.8327 1.0
C C123 2 0.3416 0.3496 0.5124 1.0
C C124 2 0.3529 0.0623 0.7671 1.0
C C125 2 0.3570 0.1278 0.5452 1.0
C C126 2 0.3735 0.2292 0.4909 1.0
C C127 2 0.3742 0.7055 0.8166 1.0
C C128 2 0.3743 0.3980 0.7992 0.5
C C129 2 0.4099 0.6196 0.0589 1.0
C C130 2 0.4214 0.2219 0.6153 1.0
C C131 2 0.4245 0.0459 0.8740 1.0
C C132 2 0.4286 0.7431 0.0495 1.0
C C133 2 0.4305 0.7168 0.8655 1.0
C C134 2 0.4355 0.3253 0.5617 1.0
C C135 2 0.4367 0.7376 0.6982 1.0
C C136 2 0.4374 0.2338 0.2241 1.0
C C137 2 0.4544 0.2474 0.1595 1.0
C C138 2 0.4554 0.1008 0.5932 1.0
C C139 2 0.4560 0.7358 0.7611 1.0
N N140 2 0.3119 0.9689 0.0521 1.0
N N141 2 0.3676 0.4479 0.4605 1.0
O O142 2 0.1224 0.0605 0.2114 1.0
O O143 2 0.2042 0.4879 0.8371 0.5
O O144 2 0.2411 0.6616 0.5107 1.0
O O145 2 0.2678 0.4279 0.8487 0.5
O O146 2 0.3217 0.9411 0.2578 1.0
O O147 2 0.3431 0.6457 0.5914 1.0
O O148 2 0.3509 0.6834 0.6972 1.0
O O149 2 0.3867 0.0289 0.9300 1.0
O O150 2 0.4624 0.9350 0.1492 1.0
O O151 2 0.4969 0.7816 0.6528 1.0
]
|
[0.199,0.219,0.212,0.299,0.533,0.597,0.347,0.376,0.428,0.275,0.568,0.213,0.264,0.141,0.338,0.324,0.294,0.27,0.313,0.258,1.0,0.677,0.65,0.541,0.514,0.4,0.382,0.378,0.355,0.346,0.346,0.341,0.333,0.325,0.32,0.316,0.315,0.308,0.308,0.307]
|
COD
|
2022357
|
C19H28BrNO5Zn
|
data_[Zn4H112C76Br4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5479]
_cell_length_b [14.7949]
_cell_length_c [15.4224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH28C19BrNO5]
_chemical_formula_sum '[Zn4 H112 C76 Br4 N4 O20]'
_cell_volume [2083.8745]
_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 0.0914 0.6103 0.0976 1.0
H H1 4 0.0767 0.6857 0.8147 1.0
H H2 4 0.0975 0.1987 0.2197 1.0
H H3 4 0.1136 0.0849 0.3201 1.0
H H4 4 0.1356 0.2481 0.0915 1.0
H H5 4 0.1370 0.5634 0.6131 1.0
H H6 4 0.1623 0.1494 0.9995 1.0
H H7 4 0.2066 0.1903 0.6947 1.0
H H8 4 0.2142 0.0498 0.9087 1.0
H H9 4 0.2646 0.1736 0.2997 1.0
H H10 4 0.2685 0.0089 0.0216 1.0
H H11 4 0.2693 0.1948 0.9817 1.0
H H12 4 0.2777 0.6952 0.5006 1.0
H H13 4 0.2812 0.1721 0.5592 1.0
H H14 4 0.3528 0.1184 0.6684 1.0
H H15 4 0.3529 0.6478 0.4558 1.0
H H16 4 0.3660 0.7472 0.9736 1.0
H H17 4 0.3667 0.1078 0.1781 1.0
H H18 4 0.3809 0.0533 0.0092 1.0
H H19 4 0.4063 0.0794 0.5107 1.0
H H20 4 0.4141 0.6545 0.7765 1.0
H H21 4 0.4163 0.1822 0.8818 1.0
H H22 4 0.4231 0.7391 0.1806 1.0
H H23 4 0.4233 0.5670 0.9073 1.0
H H24 4 0.4685 0.1590 0.1598 1.0
H H25 4 0.4771 0.0229 0.6182 1.0
H H26 4 0.4812 0.1850 0.3415 1.0
H H27 4 0.4841 0.7112 0.8841 1.0
H H28 4 0.4947 0.6255 0.6457 1.0
C C29 4 0.0850 0.5429 0.9244 1.0
C C30 4 0.0901 0.6332 0.7887 1.0
C C31 4 0.0955 0.5500 0.8326 1.0
C C32 4 0.1007 0.7274 0.6572 1.0
C C33 4 0.1047 0.6380 0.7060 1.0
C C34 4 0.1127 0.0289 0.2923 1.0
C C35 4 0.1254 0.5601 0.6676 1.0
C C36 4 0.1287 0.0231 0.2109 1.0
C C37 4 0.1809 0.1802 0.2232 1.0
C C38 4 0.2125 0.2492 0.6700 1.0
C C39 4 0.2601 0.1467 0.0198 1.0
C C40 4 0.2830 0.0564 0.9868 1.0
C C41 4 0.3614 0.6959 0.5013 1.0
C C42 4 0.3641 0.1709 0.6365 1.0
C C43 4 0.3721 0.1595 0.1420 1.0
C C44 4 0.4874 0.2412 0.3122 1.0
C C45 4 0.4894 0.0744 0.5866 1.0
C C46 4 0.4981 0.6591 0.8532 1.0
C C47 4 0.4989 0.6828 0.6173 1.0
Br Br48 4 0.2932 0.5341 0.2504 1.0
N N49 4 0.3589 0.2447 0.1905 1.0
O O50 4 0.0308 0.7095 0.1578 1.0
O O51 4 0.0788 0.6158 0.9636 1.0
O O52 4 0.0871 0.0342 0.4594 1.0
O O53 4 0.1503 0.0965 0.1678 1.0
O O54 4 0.1644 0.7357 0.6163 1.0
]
|
[0.426,0.442,0.54,0.33,0.63,0.613,0.559,0.65,0.597,0.442,0.533,0.638,0.218,0.702,0.539,0.323,0.237,0.313,0.564,0.216,1.0,0.994,0.935,0.918,0.901,0.882,0.848,0.837,0.82,0.814,0.803,0.794,0.778,0.749,0.729,0.707,0.706,0.697,0.694,0.669]
|
COD
|
2022630
|
C15H25N3OS4Zn
|
data_[Zn8H200C120S32N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0320]
_cell_length_b [31.9550]
_cell_length_c [13.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH25C15S4N3O]
_chemical_formula_sum '[Zn8 H200 C120 S32 N24 O8]'
_cell_volume [4079.4322]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2294 0.5114 0.2753 1.0
Zn Zn1 4 0.3118 0.7278 0.8044 1.0
H H2 4 0.0030 0.6141 0.1420 1.0
H H3 4 0.0047 0.2446 0.4882 1.0
H H4 4 0.0353 0.2268 0.6053 1.0
H H5 4 0.0388 0.6143 0.3280 1.0
H H6 4 0.0512 0.1236 0.8601 1.0
H H7 4 0.0681 0.6278 0.9558 1.0
H H8 4 0.0685 0.5527 0.8390 1.0
H H9 4 0.0713 0.1041 0.6050 1.0
H H10 4 0.0933 0.0856 0.0351 1.0
H H11 4 0.0944 0.5534 0.9638 1.0
H H12 4 0.1075 0.0902 0.7914 1.0
H H13 4 0.1135 0.2028 0.1086 1.0
H H14 4 0.1335 0.2140 0.5333 1.0
H H15 4 0.1416 0.2405 0.2736 1.0
H H16 4 0.1448 0.7078 0.1598 1.0
H H17 4 0.1467 0.6517 0.4815 1.0
H H18 4 0.1631 0.0176 0.0838 1.0
H H19 4 0.1940 0.5931 0.5985 1.0
H H20 4 0.1964 0.1753 0.8211 1.0
H H21 4 0.2032 0.5752 0.9119 1.0
H H22 4 0.2125 0.2158 0.0371 1.0
H H23 4 0.2249 0.1696 0.2800 1.0
H H24 4 0.2311 0.1879 0.3937 1.0
H H25 4 0.2330 0.0780 0.0015 1.0
H H26 4 0.2333 0.5734 0.7140 1.0
H H27 4 0.2371 0.1041 0.1054 1.0
H H28 4 0.2497 0.1430 0.7482 1.0
H H29 4 0.2534 0.7154 0.4692 1.0
H H30 4 0.2567 0.0750 0.3650 1.0
H H31 4 0.2799 0.5503 0.6218 1.0
H H32 4 0.2859 0.5709 0.1197 1.0
H H33 4 0.2880 0.1358 0.8725 1.0
H H34 4 0.2948 0.2454 0.8377 1.0
H H35 4 0.3030 0.1226 0.5748 1.0
H H36 4 0.3180 0.0327 0.1398 1.0
H H37 4 0.3275 0.0054 0.4022 1.0
H H38 4 0.3553 0.0796 0.2886 1.0
H H39 4 0.3693 0.1853 0.3559 1.0
H H40 4 0.3798 0.6366 0.1096 1.0
H H41 4 0.3818 0.6309 0.7008 1.0
H H42 4 0.4004 0.5749 0.4303 1.0
H H43 4 0.4103 0.6017 0.8728 1.0
H H44 4 0.4134 0.1398 0.5177 1.0
H H45 4 0.4166 0.0071 0.3187 1.0
H H46 4 0.4218 0.1543 0.6350 1.0
H H47 4 0.4349 0.6046 0.6164 1.0
H H48 4 0.4634 0.0340 0.4244 1.0
H H49 4 0.4644 0.0701 0.5804 1.0
H H50 4 0.4760 0.1717 0.0510 1.0
H H51 4 0.4834 0.6734 0.2653 1.0
C C52 4 0.0252 0.6100 0.8942 1.0
C C53 4 0.0580 0.0354 0.2355 1.0
C C54 4 0.0776 0.2365 0.5511 1.0
C C55 4 0.0806 0.6575 0.2271 1.0
C C56 4 0.0815 0.6405 0.3239 1.0
C C57 4 0.0857 0.1202 0.7973 1.0
C C58 4 0.1049 0.5693 0.9030 1.0
C C59 4 0.1146 0.6627 0.7934 1.0
C C60 4 0.1453 0.6959 0.2257 1.0
C C61 4 0.1459 0.6626 0.4145 1.0
C C62 4 0.1702 0.2258 0.0921 1.0
C C63 4 0.1933 0.0806 0.0611 1.0
C C64 4 0.2088 0.7005 0.4068 1.0
C C65 4 0.2165 0.1458 0.8110 1.0
C C66 4 0.2190 0.0405 0.1252 1.0
C C67 4 0.2413 0.2339 0.2868 1.0
C C68 4 0.2647 0.5776 0.6509 1.0
C C69 4 0.2691 0.1903 0.3332 1.0
C C70 4 0.2961 0.0599 0.3145 1.0
C C71 4 0.3287 0.5856 0.1827 1.0
C C72 4 0.3837 0.0233 0.3699 1.0
C C73 4 0.3839 0.6247 0.1761 1.0
C C74 4 0.3950 0.5879 0.3647 1.0
C C75 4 0.3997 0.1310 0.5850 1.0
C C76 4 0.3997 0.6023 0.6792 1.0
C C77 4 0.4063 0.2486 0.1840 1.0
C C78 4 0.4075 0.0533 0.7532 1.0
C C79 4 0.4457 0.6463 0.2680 1.0
C C80 4 0.4514 0.6278 0.3636 1.0
C C81 4 0.4939 0.0944 0.6276 1.0
S S82 4 0.0150 0.0422 0.3517 1.0
S S83 4 0.0671 0.5149 0.3707 1.0
S S84 4 0.1074 0.6904 0.6805 1.0
S S85 4 0.2468 0.6755 0.9052 1.0
S S86 4 0.2766 0.0334 0.6494 1.0
S S87 4 0.4211 0.0342 0.8770 1.0
S S88 4 0.4545 0.2477 0.0682 1.0
S S89 4 0.4703 0.7352 0.7035 1.0
N N90 4 0.0236 0.6330 0.7972 1.0
N N91 4 0.1829 0.0451 0.2256 1.0
N N92 4 0.2083 0.7168 0.3135 1.0
N N93 4 0.2806 0.2371 0.1875 1.0
N N94 4 0.3333 0.5674 0.2755 1.0
N N95 4 0.4941 0.0822 0.7351 1.0
O O96 4 0.0190 0.6396 0.1334 1.0
O O97 4 0.4913 0.1463 0.0424 1.0
]
|
[0.361,0.389,0.46,0.542,0.329,0.311,0.292,0.514,0.655,0.896,0.538,0.512,0.792,0.845,0.922,0.351,0.457,0.662,0.612,0.421,1.0,0.522,0.516,0.45,0.402,0.399,0.392,0.361,0.332,0.321,0.32,0.311,0.276,0.269,0.262,0.25,0.237,0.234,0.229,0.225]
|
COD
|
2018942
|
C60H72N6O23Zn2
|
data_[Zn8H288C240N24O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1037]
_cell_length_b [17.2675]
_cell_length_c [14.9338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn2H72C60N6O23]
_chemical_formula_sum '[Zn8 H288 C240 N24 O92]'
_cell_volume [6473.4741]
_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 8 0.2109 0.3140 0.9978 1.0
H H1 8 0.0007 0.4461 0.6935 0.6
H H2 8 0.0173 0.1524 0.3871 1.0
H H3 8 0.0252 0.4016 0.3353 1.0
H H4 8 0.0362 0.3075 0.9532 1.0
H H5 8 0.0412 0.3058 0.1124 1.0
H H6 8 0.0484 0.2293 0.6317 1.0
H H7 8 0.0500 0.3752 0.6838 0.7
H H8 8 0.0650 0.1648 0.5632 1.0
H H9 8 0.0664 0.2097 0.8600 1.0
H H10 8 0.0719 0.1696 0.0615 1.0
H H11 8 0.0753 0.0349 0.5910 1.0
H H12 8 0.0773 0.1543 0.6654 1.0
H H13 8 0.0805 0.3349 0.7524 0.7
H H14 8 0.0865 0.4850 0.6130 1.0
H H15 8 0.0879 0.0758 0.3447 1.0
H H16 8 0.0900 0.2488 0.2874 1.0
H H17 8 0.0938 0.4942 0.3467 1.0
H H18 8 0.1129 0.2490 0.8800 1.0
H H19 8 0.1213 0.3103 0.4187 1.0
H H20 8 0.1257 0.2314 0.2037 1.0
H H21 8 0.1360 0.0093 0.7606 1.0
H H22 8 0.1383 0.3287 0.5700 1.0
H H23 8 0.1408 0.2991 0.2689 1.0
H H24 8 0.1410 0.0485 0.0708 1.0
H H25 8 0.1482 0.4172 0.1192 1.0
H H26 8 0.1527 0.0221 0.8607 1.0
H H27 8 0.1564 0.4098 0.8595 1.0
H H28 8 0.1619 0.0878 0.7900 1.0
H H29 8 0.1758 0.2889 0.7101 1.0
H H30 8 0.2104 0.4187 0.2180 0.5
H H31 8 0.2180 0.4587 0.2942 0.5
H H32 8 0.2195 0.4282 0.5292 1.0
H H33 8 0.2271 0.1375 0.5745 1.0
H H34 8 0.2297 0.0246 0.4982 1.0
H H35 8 0.2380 0.0780 0.2727 1.0
H H36 8 0.2392 0.0965 0.1801 1.0
H H37 8 0.2411 0.4937 0.5921 1.0
H H38 8 0.2455 0.1687 0.7102 1.0
C C39 8 0.0008 0.0591 0.6284 1.0
C C40 8 0.0127 0.0991 0.3830 1.0
C C41 8 0.0174 0.3885 0.3943 1.0
C C42 8 0.0190 0.3360 0.0769 1.0
C C43 8 0.0364 0.0676 0.0974 1.0
C C44 8 0.0406 0.4188 0.4715 1.0
C C45 8 0.0425 0.0127 0.6037 1.0
C C46 8 0.0489 0.0260 0.8511 1.0
C C47 8 0.0523 0.1745 0.6228 1.0
C C48 8 0.0551 0.0533 0.3575 1.0
C C49 8 0.0806 0.1181 0.0721 1.0
C C50 8 0.0817 0.4790 0.4789 1.0
C C51 8 0.0997 0.4938 0.0602 1.0
C C52 8 0.1041 0.4886 0.9032 1.0
C C53 8 0.1258 0.2481 0.2651 1.0
C C54 8 0.1311 0.0998 0.0625 1.0
C C55 8 0.1371 0.4352 0.0636 1.0
C C56 8 0.1386 0.0466 0.8080 1.0
C C57 8 0.1417 0.4306 0.9114 1.0
C C58 8 0.1427 0.2753 0.4493 1.0
C C59 8 0.1530 0.2862 0.5408 1.0
C C60 8 0.1641 0.2137 0.4051 1.0
C C61 8 0.1729 0.1565 0.0391 1.0
C C62 8 0.1845 0.2351 0.5884 1.0
C C63 8 0.1943 0.2483 0.6837 1.0
C C64 8 0.1963 0.1612 0.4536 1.0
C C65 8 0.2059 0.1726 0.5435 1.0
C C66 8 0.2263 0.2092 0.7357 1.0
C C67 8 0.2344 0.2244 0.8320 1.0
C C68 8 0.2490 0.0466 0.4489 1.0
N N69 8 0.0166 0.3362 0.9867 1.0
N N70 8 0.0200 0.3866 0.5454 1.0
N N71 8 0.1580 0.4033 0.9898 1.0
O O72 8 0.0022 0.1377 0.6348 1.0
O O73 8 0.0701 0.3765 0.7276 0.7
O O74 8 0.0814 0.2533 0.8611 1.0
O O75 8 0.0873 0.0771 0.8269 1.0
O O76 8 0.1573 0.1955 0.3177 1.0
O O77 8 0.1596 0.2257 0.0264 1.0
O O78 8 0.1926 0.4436 0.2585 0.5
O O79 8 0.2073 0.2762 0.8683 1.0
O O80 8 0.2165 0.1012 0.4043 1.0
O O81 8 0.2197 0.1321 0.0358 1.0
O O82 8 0.2324 0.3178 0.1282 1.0
O O83 8 0.2377 0.0616 0.2179 1.0
O O84 4 0.0000 0.4583 0.7500 0.6
]
|
[0.723,0.269,0.329,0.637,0.296,0.387,0.337,0.709,0.478,0.478,0.609,0.374,0.393,0.596,0.191,0.577,0.941,0.483,0.477,0.425,1.0,0.92,0.86,0.745,0.662,0.649,0.597,0.585,0.57,0.561,0.544,0.521,0.514,0.485,0.469,0.465,0.461,0.453,0.439,0.438]
|
COD
|
2011085
|
C6Cs2KMnN6
|
data_[Cs4K2Mn2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [7.6960]
_cell_length_b [8.2100]
_cell_length_c [13.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KMn(CN)6]
_chemical_formula_sum '[Cs4 K2 Mn2 C12 N12]'
_cell_volume [708.0981]
_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 4 0.2725 0.0700 0.7507 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
C C3 4 0.0970 0.0231 0.1698 1.0
C C4 4 0.1675 0.7049 0.5406 1.0
C C5 4 0.2471 0.1298 0.0330 1.0
N N6 4 0.1506 0.0409 0.2671 1.0
N N7 4 0.2661 0.6788 0.0658 1.0
N N8 4 0.3896 0.2043 0.0540 1.0
]
|
[0.524,0.176,0.297,0.298,0.299,0.556,0.392,0.24,0.397,0.39,0.557,0.397,0.838,0.839,0.583,0.355,0.461,0.548,0.313,0.312,1.0,0.813,0.777,0.769,0.729,0.717,0.68,0.671,0.623,0.611,0.568,0.502,0.481,0.466,0.45,0.383,0.378,0.366,0.353,0.34]
|
COD
|
2228620
|
C23H32O4
|
data_[H64C46O8]
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 [P1]
_cell_length_a [8.2802]
_cell_length_b [8.6819]
_cell_length_c [14.1363]
_cell_angle_alpha [94.1300]
_cell_angle_beta [97.0280]
_cell_angle_gamma [90.6030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H32C23O4]
_chemical_formula_sum '[H64 C46 O8]'
_cell_volume [1005.7820]
_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 1 0.0221 0.6368 0.5310 1.0
H H1 1 0.0528 0.8587 0.9306 1.0
H H2 1 0.0583 0.6148 0.6406 1.0
H H3 1 0.0947 0.6663 0.2992 1.0
H H4 1 0.1021 0.7840 0.0850 1.0
H H5 1 0.1089 0.2677 0.3558 1.0
H H6 1 0.1846 0.9469 0.0827 1.0
H H7 1 0.1887 0.2552 0.5416 1.0
H H8 1 0.2043 0.9850 0.4352 1.0
H H9 1 0.2111 0.6509 0.2196 1.0
H H10 1 0.2273 0.0144 0.7795 1.0
H H11 1 0.2318 0.5416 0.4617 1.0
H H12 1 0.2329 0.8335 0.7585 1.0
H H13 1 0.2527 0.4092 0.5997 1.0
H H14 1 0.2814 0.6425 0.3272 1.0
H H15 1 0.3077 0.2496 0.2625 1.0
H H16 1 0.3299 0.9570 0.3615 1.0
H H17 1 0.3336 0.3936 0.4435 1.0
H H18 1 0.3481 0.1035 0.4339 1.0
H H19 1 0.3490 0.9038 0.9400 1.0
H H20 1 0.3803 0.6775 0.6499 1.0
H H21 1 0.3864 0.4796 0.1419 1.0
H H22 1 0.3931 0.7962 0.4862 1.0
H H23 1 0.4079 0.4015 0.2975 1.0
H H24 1 0.4175 0.3072 0.8711 1.0
H H25 1 0.4559 0.0686 0.6100 1.0
H H26 1 0.4572 0.3787 0.7777 1.0
H H27 1 0.4595 0.3136 0.1420 1.0
H H28 1 0.4773 0.0407 0.9544 1.0
H H29 1 0.4812 0.4786 0.8755 1.0
H H30 1 0.4946 0.0476 0.7781 1.0
H H31 1 0.5049 0.9065 0.0933 1.0
H H32 1 0.5187 0.7533 0.8512 1.0
H H33 1 0.5246 0.7500 0.0335 1.0
H H34 1 0.5381 0.6634 0.5991 1.0
H H35 1 0.5475 0.6447 0.7091 1.0
H H36 1 0.6497 0.2760 0.4626 1.0
H H37 1 0.6736 0.4561 0.4857 1.0
H H38 1 0.7013 0.3933 0.3028 1.0
H H39 1 0.7190 0.6152 0.9410 1.0
H H40 1 0.7282 0.0200 0.6922 1.0
H H41 1 0.7366 0.0103 0.8785 1.0
H H42 1 0.7465 0.9798 0.1804 1.0
H H43 1 0.7573 0.8642 0.6339 1.0
H H44 1 0.7829 0.3968 0.1479 1.0
H H45 1 0.7889 0.2944 0.8063 1.0
H H46 1 0.7948 0.7334 0.7723 1.0
H H47 1 0.8110 0.9765 0.3715 1.0
H H48 1 0.8140 0.2532 0.2830 1.0
H H49 1 0.8434 0.5478 0.2104 1.0
H H50 1 0.8667 0.8047 0.3609 1.0
H H51 1 0.8741 0.6256 0.0170 1.0
H H52 1 0.8785 0.6064 0.5904 1.0
H H53 1 0.8922 0.8973 0.4612 1.0
H H54 1 0.8924 0.6262 0.9080 1.0
H H55 1 0.9115 0.8787 0.7879 1.0
H H56 1 0.9158 0.2365 0.4595 1.0
H H57 1 0.9222 0.5335 0.3895 1.0
H H58 1 0.9276 0.1736 0.8013 1.0
H H59 1 0.9505 0.3160 0.8767 1.0
H H60 1 0.9545 0.4832 0.7533 1.0
H H61 1 0.9559 0.2121 0.6285 1.0
H H62 1 0.9747 0.3167 0.0549 1.0
H H63 1 0.9841 0.0169 0.9664 1.0
C C64 1 0.0042 0.4081 0.5605 1.0
C C65 1 0.0292 0.4017 0.1871 1.0
C C66 1 0.0621 0.3419 0.1015 1.0
C C67 1 0.0807 0.8922 0.0769 1.0
C C68 1 0.1060 0.3806 0.3636 1.0
C C69 1 0.1611 0.4405 0.2706 1.0
C C70 1 0.1786 0.3666 0.5454 1.0
C C71 1 0.1898 0.6166 0.2800 1.0
C C72 1 0.2258 0.3138 0.0768 1.0
C C73 1 0.2261 0.4297 0.4534 1.0
C C74 1 0.2442 0.4532 0.8198 1.0
C C75 1 0.2523 0.9512 0.6378 1.0
C C76 1 0.2778 0.9317 0.7444 1.0
C C77 1 0.3164 0.9962 0.4253 1.0
C C78 1 0.3192 0.3581 0.2519 1.0
C C79 1 0.3626 0.3723 0.1505 1.0
C C80 1 0.4153 0.3996 0.8376 1.0
C C81 1 0.4199 0.9600 0.6019 1.0
C C82 1 0.4216 0.9065 0.4966 1.0
C C83 1 0.4629 0.9379 0.7697 1.0
C C84 1 0.4645 0.9291 0.9476 1.0
C C85 1 0.4955 0.6982 0.6570 1.0
C C86 1 0.5281 0.8725 0.6773 1.0
C C87 1 0.5384 0.8652 0.8596 1.0
C C88 1 0.5485 0.8600 0.0375 1.0
C C89 1 0.6574 0.8269 0.4217 1.0
C C90 1 0.7109 0.9090 0.6891 1.0
C C91 1 0.7201 0.3562 0.4976 1.0
C C92 1 0.7233 0.8976 0.8712 1.0
C C93 1 0.7293 0.8859 0.0493 1.0
C C94 1 0.7445 0.3326 0.6037 1.0
C C95 1 0.7982 0.8454 0.7801 1.0
C C96 1 0.8083 0.9441 0.1330 1.0
C C97 1 0.8110 0.3649 0.2923 1.0
C C98 1 0.8174 0.8369 0.9637 1.0
C C99 1 0.8215 0.8812 0.4021 1.0
C C100 1 0.8266 0.6592 0.9568 1.0
C C101 1 0.8562 0.4368 0.2032 1.0
C C102 1 0.8930 0.3466 0.4695 1.0
C C103 1 0.9046 0.2809 0.8131 1.0
C C104 1 0.9276 0.3211 0.6372 1.0
C C105 1 0.9298 0.4211 0.3791 1.0
C C106 1 0.9783 0.3736 0.7419 1.0
C C107 1 0.9851 0.9551 0.1542 1.0
C C108 1 0.9894 0.5830 0.5827 1.0
C C109 1 0.9907 0.9082 0.9777 1.0
O O110 1 0.0521 0.0060 0.2328 1.0
O O111 1 0.1200 0.9567 0.5910 1.0
O O112 1 0.1541 0.3512 0.7579 1.0
O O113 1 0.1920 0.5699 0.8542 1.0
O O114 1 0.2485 0.2488 0.0003 1.0
O O115 1 0.5908 0.9323 0.4782 1.0
O O116 1 0.5936 0.7041 0.3925 1.0
O O117 1 0.6341 0.3251 0.6522 1.0
]
|
[0.228,0.344,0.3,0.167,0.357,0.363,0.463,0.163,0.174,0.175,0.486,0.417,0.172,0.44,0.828,0.261,0.18,0.266,0.273,0.347,1.0,0.283,0.231,0.223,0.172,0.17,0.164,0.162,0.16,0.152,0.152,0.136,0.122,0.112,0.112,0.109,0.106,0.106,0.102,0.097]
|
COD
|
2224812
|
C8H5ClN2O6
|
data_[H10C16N4Cl2O12]
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 [4.8579]
_cell_length_b [9.4438]
_cell_length_c [11.3690]
_cell_angle_alpha [73.3600]
_cell_angle_beta [88.0900]
_cell_angle_gamma [87.4700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8N2ClO6]
_chemical_formula_sum '[H10 C16 N4 Cl2 O12]'
_cell_volume [499.1302]
_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 0.1036 0.5346 0.1860 1.0
H H1 2 0.2119 0.3685 0.6328 1.0
H H2 2 0.3196 0.3969 0.2100 1.0
H H3 2 0.3221 0.5219 0.0807 1.0
H H4 2 0.3568 0.9967 0.9116 1.0
C C5 2 0.0070 0.8080 0.3755 1.0
C C6 2 0.0622 0.9551 0.3184 1.0
C C7 2 0.0754 0.9763 0.7898 1.0
C C8 2 0.1779 0.2677 0.6728 1.0
C C9 2 0.2630 0.0477 0.8388 1.0
C C10 2 0.2922 0.5029 0.1694 1.0
C C11 2 0.3126 0.1939 0.7807 1.0
C C12 2 0.4771 0.7304 0.1662 1.0
N N13 2 0.0203 0.8208 0.8542 1.0
N N14 2 0.1375 0.7234 0.4913 1.0
Cl Cl15 2 0.2773 0.0590 0.3756 1.0
O O16 2 0.0003 0.3756 0.4393 1.0
O O17 2 0.1830 0.7262 0.8360 1.0
O O18 2 0.1854 0.2028 0.0781 1.0
O O19 2 0.3199 0.7973 0.0886 1.0
O O20 2 0.3643 0.7546 0.5137 1.0
O O21 2 0.4877 0.5855 0.2165 1.0
]
|
[0.28,0.328,0.324,0.47,0.468,0.459,0.34,0.345,0.272,0.679,0.322,0.45,0.844,0.817,0.386,0.443,0.461,0.6,0.412,0.926,1.0,0.248,0.186,0.182,0.161,0.145,0.135,0.133,0.132,0.131,0.129,0.122,0.112,0.111,0.104,0.102,0.102,0.1,0.093,0.092]
|
COD
|
2013431
|
C9H15Cl4N3Sn
|
data_[Sn8H120C72N24Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2740]
_cell_length_b [13.8220]
_cell_length_c [21.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SnH15C9N3Cl4]
_chemical_formula_sum '[Sn8 H120 C72 N24 Cl32]'
_cell_volume [3366.8463]
_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
[
Sn Sn0 8 0.2094 0.0051 0.3674 1.0
H H1 8 0.0199 0.7439 0.1547 1.0
H H2 8 0.0213 0.2052 0.7210 1.0
H H3 8 0.0311 0.6685 0.4353 1.0
H H4 8 0.0452 0.2383 0.0250 1.0
H H5 8 0.0795 0.6484 0.5399 1.0
H H6 8 0.0869 0.6733 0.6883 1.0
H H7 8 0.0883 0.2121 0.2546 1.0
H H8 8 0.1073 0.7200 0.2079 1.0
H H9 8 0.1131 0.7429 0.0442 1.0
H H10 8 0.1212 0.0323 0.1311 1.0
H H11 8 0.1380 0.5557 0.1057 1.0
H H12 8 0.1837 0.1320 0.1265 1.0
H H13 8 0.1893 0.6873 0.5045 1.0
H H14 8 0.2145 0.0620 0.1803 1.0
H H15 8 0.2313 0.5260 0.0565 1.0
C C16 8 0.0332 0.7241 0.4617 1.0
C C17 8 0.0499 0.7353 0.6944 1.0
C C18 8 0.0512 0.2262 0.7600 1.0
C C19 8 0.0809 0.6939 0.9275 1.0
C C20 8 0.1100 0.7029 0.5176 1.0
C C21 8 0.1382 0.1564 0.7831 1.0
C C22 8 0.1908 0.0821 0.6148 1.0
C C23 8 0.1947 0.0656 0.1371 1.0
C C24 8 0.2107 0.5202 0.0994 1.0
N N25 8 0.1232 0.6296 0.9033 1.0
N N26 8 0.1761 0.1608 0.6259 1.0
N N27 8 0.2002 0.1020 0.8048 1.0
Cl Cl28 8 0.0559 0.0076 0.2931 1.0
Cl Cl29 8 0.1024 0.0953 0.4419 1.0
Cl Cl30 8 0.1360 0.0351 0.9372 1.0
Cl Cl31 8 0.1832 0.6330 0.3213 1.0
]
|
[0.253,0.142,0.126,0.232,0.226,0.182,0.19,0.588,0.286,0.41,0.41,0.559,0.434,0.175,0.383,0.385,0.604,0.291,0.563,0.56,1.0,0.972,0.959,0.894,0.836,0.733,0.728,0.706,0.662,0.656,0.639,0.639,0.635,0.631,0.63,0.612,0.611,0.611,0.61,0.588]
|
COD
|
2219375
|
C12H16N6O6
|
data_[H32C24N12O12]
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 [7.0534]
_cell_length_b [15.5792]
_cell_length_c [6.8069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6(NO)3]
_chemical_formula_sum '[H32 C24 N12 O12]'
_cell_volume [737.5974]
_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 0.1055 0.0496 0.0245 1.0
H H1 4 0.1250 0.0625 0.6698 1.0
H H2 4 0.1496 0.5319 0.2511 1.0
H H3 4 0.3216 0.0431 0.4271 1.0
H H4 4 0.3268 0.0273 0.0584 1.0
H H5 4 0.3398 0.5550 0.9861 1.0
H H6 4 0.4488 0.6406 0.3805 1.0
H H7 4 0.4650 0.6921 0.8750 1.0
C C8 4 0.1588 0.2201 0.9510 1.0
C C9 4 0.2055 0.0255 0.7622 1.0
C C10 4 0.2215 0.0573 0.9748 1.0
C C11 4 0.3958 0.0006 0.5142 1.0
C C12 4 0.4330 0.2327 0.5756 1.0
C C13 4 0.4470 0.1794 0.0749 1.0
N N14 4 0.0402 0.7180 0.6369 1.0
N N15 4 0.2514 0.2074 0.4970 1.0
N N16 4 0.2695 0.1488 0.9957 1.0
O O17 4 0.1191 0.7134 0.1855 1.0
O O18 4 0.1217 0.6476 0.6594 1.0
O O19 4 0.3951 0.0222 0.7174 1.0
]
|
[0.225,0.584,0.392,0.466,0.194,0.349,0.452,0.436,0.458,0.486,0.343,0.797,0.22,0.294,0.355,0.466,0.925,0.495,0.284,0.322,1.0,0.415,0.341,0.26,0.225,0.217,0.179,0.164,0.161,0.159,0.151,0.142,0.138,0.132,0.128,0.128,0.123,0.118,0.103,0.098]
|
COD
|
2005057
|
C20H25Cl2CuN5O2
|
data_[Cu4H96C80N20Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3360]
_cell_length_b [15.0440]
_cell_length_c [17.4540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH24C20N5(ClO)2]
_chemical_formula_sum '[Cu4 H96 C80 N20 Cl8 O8]'
_cell_volume [2159.0829]
_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 0.4522 0.1218 0.0429 1
H H1 4 0.0240 0.1790 0.2750 1
H H2 4 0.0350 0.6080 0.8120 1
H H3 4 0.0560 0.1400 0.2030 1
H H4 4 0.0720 0.0820 0.9260 1
H H5 4 0.0740 0.0800 0.2670 1
H H6 4 0.1020 0.6850 0.4200 1
H H7 4 0.1140 0.5780 0.6890 1
H H8 4 0.1180 0.5280 0.9430 1
H H9 4 0.1380 0.5800 0.1270 1
H H10 4 0.1640 0.5870 0.4550 1
H H11 4 0.2260 0.1540 0.6850 1
H H12 4 0.2520 0.6350 0.5730 1
H H13 4 0.2820 0.2270 0.5490 1
H H14 4 0.2940 0.7390 0.5800 1
H H15 4 0.2950 0.6900 0.9730 1
H H16 4 0.3220 0.7170 0.9000 1
H H17 4 0.3310 0.7210 0.7150 1
H H18 4 0.3330 0.0460 0.2190 1
H H19 4 0.3620 0.5390 0.0680 1
H H20 4 0.3930 0.0210 0.3550 1
H H21 4 0.4130 0.6410 0.7730 1
H H22 4 0.4400 0.1780 0.4680 1
H H23 4 0.4730 0.1210 0.5460 1
H H24 4 0.4830 0.7390 0.7750 1
C C25 4 0.0103 0.5958 0.6936 1
C C26 4 0.0112 0.1315 0.2395 1
C C27 4 0.0361 0.1171 0.7357 1
C C28 4 0.0968 0.0994 0.8755 1
C C29 4 0.1927 0.1434 0.7314 1
C C30 4 0.1930 0.6471 0.4289 1
C C31 4 0.2427 0.5711 0.1555 1
C C32 4 0.2505 0.6197 0.3562 1
C C33 4 0.2549 0.1255 0.8717 1
C C34 4 0.2679 0.5861 0.2353 1
C C35 4 0.3003 0.1475 0.8007 1
C C36 4 0.3255 0.6847 0.5624 1
C C37 4 0.3531 0.7171 0.9522 1
C C38 4 0.3773 0.5474 0.1242 1
C C39 4 0.4208 0.5772 0.2816 1
C C40 4 0.4369 0.6963 0.7407 1
C C41 4 0.4455 0.0536 0.2516 1
C C42 4 0.4700 0.0382 0.3305 1
C C43 4 0.4774 0.1820 0.5278 1
C C44 4 0.4904 0.6642 0.6059 1
N N45 4 0.1625 0.6134 0.2847 1
N N46 4 0.3354 0.6894 0.4784 1
N N47 4 0.3911 0.1360 0.9298 1
N N48 4 0.4062 0.5990 0.3574 1
N N49 4 0.4632 0.1719 0.8171 1
Cl Cl50 4 0.0428 0.1709 0.5042 1
Cl Cl51 4 0.2342 0.0441 0.0657 1
O O52 4 0.1686 0.5077 0.9346 1
O O53 4 0.3774 0.2366 0.5670 1
]
|
[0.263,0.291,0.233,0.361,0.119,0.304,0.14,0.269,0.335,0.235,0.561,0.229,0.511,0.087,0.238,0.352,0.493,0.783,0.534,0.353,1.0,0.936,0.864,0.829,0.73,0.713,0.709,0.69,0.625,0.604,0.579,0.559,0.559,0.551,0.545,0.534,0.503,0.501,0.495,0.483]
|
COD
|
2020797
|
C24H32Cl2O2Sc2
|
data_[Sc4H64C48Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [9.3324]
_cell_length_b [10.7540]
_cell_length_c [12.4344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScH16C12ClO]
_chemical_formula_sum '[Sc4 H64 C48 Cl4 O4]'
_cell_volume [1148.7195]
_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
[
Sc Sc0 4 0.2111 0.5314 0.6186 1.0
H H1 4 0.0150 0.1181 0.5879 1.0
H H2 4 0.1061 0.2250 0.2196 1.0
H H3 4 0.1218 0.1123 0.4545 1.0
H H4 4 0.1424 0.6795 0.1425 1.0
H H5 4 0.1552 0.7259 0.7963 1.0
H H6 4 0.1670 0.0484 0.6787 1.0
H H7 4 0.2516 0.7027 0.0215 1.0
H H8 4 0.2655 0.2147 0.9714 1.0
H H9 4 0.2728 0.5652 0.8884 1.0
H H10 4 0.2801 0.0545 0.5491 1.0
H H11 4 0.2841 0.2297 0.7606 1.0
H H12 4 0.3943 0.2426 0.5957 1.0
H H13 4 0.4213 0.6749 0.5074 1.0
H H14 4 0.4390 0.0605 0.3719 1.0
H H15 4 0.4447 0.5775 0.2446 1.0
H H16 4 0.4531 0.0195 0.8956 1.0
C C17 4 0.1300 0.1209 0.6259 1.0
C C18 4 0.1850 0.2418 0.6923 1.0
C C19 4 0.2028 0.1222 0.5342 1.0
C C20 4 0.2126 0.7478 0.1616 1.0
C C21 4 0.2198 0.6891 0.7620 1.0
C C22 4 0.2812 0.2492 0.5484 1.0
C C23 4 0.2856 0.7376 0.5826 1.0
C C24 4 0.2994 0.5845 0.8239 1.0
C C25 4 0.3960 0.6564 0.5726 1.0
C C26 4 0.4087 0.5019 0.8132 1.0
C C27 4 0.4783 0.5539 0.6363 1.0
C C28 4 0.4838 0.0101 0.2357 1.0
Cl Cl29 4 0.0700 0.5062 0.3938 1.0
O O30 4 0.2059 0.1754 0.1076 1.0
]
|
[0.165,0.428,0.448,0.347,0.37,0.592,0.447,0.446,0.23,0.627,0.408,0.565,0.242,0.525,0.304,0.347,0.295,0.145,0.395,0.519,1.0,0.672,0.636,0.635,0.625,0.559,0.525,0.51,0.475,0.421,0.411,0.387,0.382,0.377,0.377,0.364,0.332,0.323,0.308,0.279]
|
COD
|
2214418
|
C15H9CoN4O4
|
data_[Co8H72C120N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.5002]
_cell_length_b [9.6500]
_cell_length_c [14.7623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH9C15(NO)4]
_chemical_formula_sum '[Co8 H72 C120 N32 O32]'
_cell_volume [2858.6548]
_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 4 0.1006 0.0248 0.7856 1.0
Co Co1 4 0.4021 0.5958 0.6803 1.0
H H2 4 0.0253 0.1695 0.3623 1.0
H H3 4 0.0913 0.6829 0.7937 1.0
H H4 4 0.1335 0.6772 0.0925 1.0
H H5 4 0.1539 0.5881 0.5751 1.0
H H6 4 0.1560 0.0024 0.3572 1.0
H H7 4 0.1787 0.1207 0.0458 1.0
H H8 4 0.1897 0.2197 0.2802 1.0
H H9 4 0.2129 0.1541 0.5267 1.0
H H10 4 0.2236 0.5304 0.1441 1.0
H H11 4 0.2674 0.5345 0.9213 1.0
H H12 4 0.2997 0.1541 0.3104 1.0
H H13 4 0.3107 0.7438 0.4239 1.0
H H14 4 0.3262 0.1000 0.5663 1.0
H H15 4 0.3295 0.6205 0.1750 1.0
H H16 4 0.3478 0.5392 0.4032 1.0
H H17 4 0.3804 0.1842 0.8757 1.0
H H18 4 0.4006 0.2290 0.1259 1.0
H H19 4 0.4658 0.6319 0.3355 1.0
C C20 4 0.0028 0.6434 0.3475 1.0
C C21 4 0.0231 0.1787 0.2990 1.0
C C22 4 0.0406 0.2470 0.6691 1.0
C C23 4 0.0425 0.5865 0.4335 1.0
C C24 4 0.0671 0.1533 0.6057 1.0
C C25 4 0.1358 0.6979 0.8208 1.0
C C26 4 0.1744 0.5858 0.8582 1.0
C C27 4 0.1768 0.7115 0.1054 1.0
C C28 4 0.1890 0.6492 0.5945 1.0
C C29 4 0.2221 0.2154 0.8046 1.0
C C30 4 0.2236 0.1446 0.0621 1.0
C C31 4 0.2245 0.6525 0.3608 1.0
C C32 4 0.2303 0.6245 0.1359 1.0
C C33 4 0.2403 0.6082 0.8965 1.0
C C34 4 0.2439 0.2220 0.5504 1.0
C C35 4 0.2488 0.5084 0.3546 1.0
C C36 4 0.2541 0.6016 0.6125 1.0
C C37 4 0.2661 0.7397 0.8982 1.0
C C38 4 0.2714 0.0456 0.0989 1.0
C C39 4 0.2877 0.2439 0.3231 1.0
C C40 4 0.2937 0.6794 0.1540 1.0
C C41 4 0.3114 0.1893 0.5743 1.0
C C42 4 0.3162 0.0266 0.8774 1.0
C C43 4 0.3356 0.1595 0.8612 1.0
C C44 4 0.3555 0.2074 0.1100 1.0
C C45 4 0.4200 0.0072 0.3719 1.0
C C46 4 0.4701 0.0767 0.3298 1.0
C C47 4 0.4732 0.7342 0.5536 1.0
C C48 4 0.4789 0.6313 0.2789 1.0
C C49 4 0.4865 0.6844 0.1403 1.0
N N50 4 0.0143 0.5964 0.2646 1.0
N N51 4 0.0571 0.2240 0.7624 1.0
N N52 4 0.1599 0.6734 0.3220 1.0
N N53 4 0.2025 0.0866 0.8202 1.0
N N54 4 0.3059 0.6864 0.6428 1.0
N N55 4 0.3367 0.0778 0.1229 1.0
N N56 4 0.4541 0.7190 0.2095 1.0
N N57 4 0.4754 0.0428 0.2415 1.0
O O58 4 0.0328 0.6360 0.5107 1.0
O O59 4 0.0541 0.1818 0.5203 1.0
O O60 4 0.0856 0.0036 0.9288 1.0
O O61 4 0.1014 0.0514 0.6408 1.0
O O62 4 0.3816 0.5776 0.8243 1.0
O O63 4 0.4160 0.0419 0.4550 1.0
O O64 4 0.4321 0.6364 0.5474 1.0
O O65 4 0.4948 0.2334 0.5090 1.0
]
|
[0.284,0.598,0.224,0.221,0.485,0.584,0.674,0.437,0.42,0.327,0.443,0.227,0.443,0.653,0.362,0.658,0.889,0.915,0.098,0.889,1.0,0.299,0.292,0.272,0.27,0.258,0.247,0.242,0.242,0.234,0.219,0.205,0.202,0.198,0.194,0.192,0.19,0.187,0.181,0.178]
|
COD
|
2312370
|
C19H22N2O7
|
data_[H88C76N8O28]
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 [14.0927]
_cell_length_b [9.2253]
_cell_length_c [14.5139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C19N2O7]
_chemical_formula_sum '[H88 C76 N8 O28]'
_cell_volume [1872.2123]
_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 0.0013 0.1503 0.1263 1.0
H H1 4 0.0495 0.7357 0.5252 1.0
H H2 4 0.0546 0.5891 0.7674 1.0
H H3 4 0.0555 0.0687 0.3936 1.0
H H4 4 0.0848 0.1348 0.0615 1.0
H H5 4 0.1051 0.1702 0.8173 1.0
H H6 4 0.1146 0.6030 0.4993 1.0
H H7 4 0.1450 0.1404 0.7205 1.0
H H8 4 0.1795 0.0538 0.5165 1.0
H H9 4 0.1983 0.2462 0.2928 1.0
H H10 4 0.2496 0.0327 0.1249 1.0
H H11 4 0.3010 0.6140 0.0127 1.0
H H12 4 0.3221 0.0289 0.6572 1.0
H H13 4 0.3367 0.6387 0.3300 1.0
H H14 4 0.3415 0.1312 0.1162 1.0
H H15 4 0.3493 0.5040 0.6858 1.0
H H16 4 0.3701 0.1487 0.7280 1.0
H H17 4 0.3903 0.2313 0.4507 1.0
H H18 4 0.4210 0.5051 0.2203 1.0
H H19 4 0.4327 0.6731 0.6397 1.0
H H20 4 0.4462 0.1947 0.3641 1.0
H H21 4 0.4477 0.0820 0.4481 1.0
C C22 4 0.0208 0.0986 0.0719 1.0
C C23 4 0.0495 0.6304 0.5120 1.0
C C24 4 0.1050 0.5929 0.8173 1.0
C C25 4 0.1053 0.5003 0.8920 1.0
C C26 4 0.1630 0.1621 0.7865 1.0
C C27 4 0.1789 0.5092 0.9647 1.0
C C28 4 0.1791 0.6916 0.8159 1.0
C C29 4 0.2498 0.0623 0.9212 1.0
C C30 4 0.2515 0.6096 0.9619 1.0
C C31 4 0.2549 0.7045 0.8875 1.0
C C32 4 0.3113 0.5577 0.4581 1.0
C C33 4 0.3192 0.0324 0.1257 1.0
C C34 4 0.3343 0.6799 0.3934 1.0
C C35 4 0.3458 0.5640 0.5494 1.0
C C36 4 0.3828 0.0704 0.6856 1.0
C C37 4 0.4318 0.7438 0.4282 1.0
C C38 4 0.4472 0.1850 0.4314 1.0
C C39 4 0.4646 0.7431 0.5204 1.0
C C40 4 0.4837 0.6968 0.8560 1.0
N N41 4 0.1724 0.7167 0.2326 1.0
N N42 4 0.4136 0.6670 0.5793 1.0
O O43 4 0.0263 0.5528 0.5909 1.0
O O44 4 0.0950 0.6578 0.2080 1.0
O O45 4 0.2225 0.0472 0.8291 1.0
O O46 4 0.2251 0.1657 0.9639 1.0
O O47 4 0.2423 0.7058 0.1905 1.0
O O48 4 0.4346 0.1272 0.6141 1.0
O O49 4 0.4563 0.7098 0.7739 1.0
]
|
[0.351,0.363,0.339,0.427,0.456,0.353,0.3,0.929,0.173,0.486,0.128,0.295,0.314,0.177,0.575,0.27,0.312,0.431,0.254,0.341,1.0,0.918,0.771,0.525,0.479,0.467,0.46,0.407,0.387,0.379,0.375,0.366,0.346,0.332,0.321,0.31,0.284,0.269,0.268,0.248]
|
COD
|
2230389
|
C32H28AgN5O3
|
data_[Ag2H56C64N10O6]
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
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 [10.5529]
_cell_length_b [10.8791]
_cell_length_c [12.8396]
_cell_angle_alpha [80.4540]
_cell_angle_beta [68.8060]
_cell_angle_gamma [82.3980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH28C32N5O3]
_chemical_formula_sum '[Ag2 H56 C64 N10 O6]'
_cell_volume [1351.1287]
_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
[
Ag Ag0 2 0.1470 0.7735 0.6442 1.0
H H1 2 0.0043 0.7018 0.0405 1.0
H H2 2 0.0100 0.4497 0.7716 1.0
H H3 2 0.0114 0.5688 0.3995 1.0
H H4 2 0.0147 0.0457 0.1091 1.0
H H5 2 0.0356 0.9860 0.2856 1.0
H H6 2 0.0544 0.8337 0.4313 1.0
H H7 2 0.1097 0.3571 0.2129 1.0
H H8 2 0.1172 0.7520 0.1527 1.0
H H9 2 0.1267 0.6570 0.8574 1.0
H H10 2 0.1822 0.4013 0.4425 1.0
H H11 2 0.1849 0.9839 0.9193 1.0
H H12 2 0.1878 0.4073 0.0187 1.0
H H13 2 0.2256 0.4350 0.7867 1.0
H H14 2 0.3218 0.0176 0.1785 1.0
H H15 2 0.3303 0.4122 0.2305 1.0
H H16 2 0.3314 0.5317 0.2879 1.0
H H17 2 0.3342 0.2653 0.9025 1.0
H H18 2 0.3497 0.1240 0.5907 1.0
H H19 2 0.3555 0.7569 0.0805 1.0
H H20 2 0.3651 0.0728 0.7694 1.0
H H21 2 0.3959 0.9836 0.4283 1.0
H H22 2 0.3968 0.0694 0.9833 1.0
H H23 2 0.4195 0.0447 0.3011 1.0
H H24 2 0.4202 0.4066 0.6296 1.0
H H25 2 0.4372 0.1247 0.3883 1.0
H H26 2 0.4378 0.7140 0.4919 1.0
H H27 2 0.4487 0.5054 0.1714 1.0
H H28 2 0.4781 0.7158 0.8961 1.0
C C29 2 0.0469 0.0244 0.7246 1.0
C C30 2 0.0588 0.9899 0.8301 1.0
C C31 2 0.0766 0.4261 0.6060 1.0
C C32 2 0.0892 0.4367 0.7078 1.0
C C33 2 0.1006 0.7044 0.0113 1.0
C C34 2 0.1421 0.1098 0.5220 1.0
C C35 2 0.1550 0.0741 0.6337 1.0
C C36 2 0.1630 0.1559 0.3418 1.0
C C37 2 0.1675 0.7341 0.0782 1.0
C C38 2 0.1694 0.2986 0.1667 1.0
C C39 2 0.1734 0.6784 0.9020 1.0
C C40 2 0.1771 0.0073 0.8471 1.0
C C41 2 0.1916 0.4080 0.5121 1.0
C C42 2 0.2098 0.1833 0.2165 1.0
C C43 2 0.2154 0.3282 0.0512 1.0
C C44 2 0.2172 0.4285 0.7166 1.0
C C45 2 0.2370 0.1068 0.4130 1.0
C C46 2 0.2747 0.0907 0.6517 1.0
C C47 2 0.2845 0.0590 0.7577 1.0
C C48 2 0.2947 0.0973 0.1465 1.0
C C49 2 0.3016 0.2440 0.9820 1.0
C C50 2 0.3090 0.7376 0.0350 1.0
C C51 2 0.3147 0.6837 0.8575 1.0
C C52 2 0.3216 0.3995 0.5199 1.0
C C53 2 0.3326 0.4110 0.6234 1.0
C C54 2 0.3394 0.1284 0.0303 1.0
C C55 2 0.3819 0.7129 0.9253 1.0
C C56 2 0.3853 0.0610 0.3798 1.0
C C57 2 0.3885 0.4665 0.2438 1.0
C C58 2 0.3943 0.6659 0.7387 1.0
C C59 2 0.4438 0.3711 0.4234 1.0
C C60 2 0.4725 0.3904 0.3072 1.0
N N61 2 0.0218 0.1566 0.5113 1.0
N N62 2 0.0319 0.1865 0.4020 1.0
N N63 2 0.3164 0.7795 0.3241 1.0
N N64 2 0.3435 0.7148 0.6564 1.0
N N65 2 0.4443 0.6914 0.5591 1.0
O O66 2 0.2167 0.8156 0.2942 1.0
O O67 2 0.2945 0.7310 0.4245 1.0
O O68 2 0.4353 0.7879 0.2570 1.0
]
|
[0.279,0.288,0.303,0.279,0.291,0.382,0.184,0.575,0.347,0.397,0.343,0.249,0.333,0.419,0.401,0.288,0.319,0.228,0.13,0.46,1.0,0.943,0.571,0.448,0.417,0.404,0.398,0.368,0.344,0.339,0.332,0.322,0.319,0.318,0.314,0.307,0.288,0.277,0.267,0.254]
|
COD
|
2236311
|
C40H84Cu4Fe3N34O8
|
data_[Fe3Cu4H72C40N34O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9270]
_cell_length_b [14.9656]
_cell_length_c [17.5565]
_cell_angle_alpha [114.8790]
_cell_angle_beta [94.0210]
_cell_angle_gamma [98.9090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3Cu4H72C40(N17O)2]
_chemical_formula_sum '[Fe3 Cu4 H72 C40 N34 O2]'
_cell_volume [1845.3032]
_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
[
Fe Fe0 2 0.2102 0.6860 0.2914 1.0
Fe Fe1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.1693 0.9773 0.7301 1.0
Cu Cu3 2 0.3129 0.7239 0.9492 1.0
H H4 2 0.0145 0.8691 0.4956 1.0
H H5 2 0.0294 0.0277 0.4382 1.0
H H6 2 0.0328 0.6126 0.9440 1.0
H H7 2 0.0771 0.2117 0.4232 1.0
H H8 2 0.1089 0.1259 0.6413 1.0
H H9 2 0.1094 0.4849 0.9582 1.0
H H10 2 0.1186 0.6648 0.0342 1.0
H H11 2 0.1362 0.1267 0.2939 1.0
H H12 2 0.1496 0.1594 0.7738 1.0
H H13 2 0.1563 0.0364 0.3070 1.0
H H14 2 0.2101 0.7961 0.5540 1.0
H H15 2 0.2195 0.4897 0.8401 1.0
H H16 2 0.2280 0.1578 0.4381 1.0
H H17 2 0.2300 0.7390 0.8146 1.0
H H18 2 0.2351 0.2534 0.9499 1.0
H H19 2 0.2366 0.5750 0.7568 1.0
H H20 2 0.2503 0.0275 0.5442 1.0
H H21 2 0.2798 0.2502 0.0392 1.0
H H22 2 0.2839 0.5555 0.0201 1.0
H H23 2 0.3017 0.8283 0.7169 1.0
H H24 2 0.3068 0.1840 0.6674 1.0
H H25 2 0.3324 0.4181 0.0638 1.0
H H26 2 0.3364 0.1547 0.7768 1.0
H H27 2 0.3414 0.8651 0.5259 1.0
H H28 2 0.3618 0.4591 0.8889 1.0
H H29 2 0.3894 0.6246 0.7225 1.0
H H30 2 0.4037 0.3675 0.1717 1.0
H H31 2 0.4039 0.0410 0.6147 1.0
H H32 2 0.4217 0.7720 0.8376 1.0
H H33 2 0.4238 0.1425 0.9532 1.0
H H34 2 0.4378 0.9212 0.7642 1.0
H H35 2 0.4504 0.3957 0.9900 1.0
H H36 2 0.4748 0.8135 0.6219 1.0
H H37 2 0.4803 0.2070 0.9101 1.0
H H38 2 0.4838 0.0672 0.3476 1.0
H H39 2 0.4848 0.5197 0.7843 1.0
C C40 2 0.0080 0.6733 0.3453 1.0
C C41 2 0.0119 0.9111 0.5565 1.0
C C42 2 0.0584 0.6977 0.2061 1.0
C C43 2 0.0950 0.0063 0.9059 1.0
C C44 2 0.1079 0.1458 0.4106 1.0
C C45 2 0.1099 0.8933 0.9900 1.0
C C46 2 0.1469 0.5414 0.2237 1.0
C C47 2 0.1951 0.0906 0.0803 1.0
C C48 2 0.2053 0.5413 0.9682 1.0
C C49 2 0.2265 0.1235 0.6625 1.0
C C50 2 0.2428 0.8311 0.3463 1.0
C C51 2 0.2774 0.0336 0.6023 1.0
C C52 2 0.2881 0.8626 0.5744 1.0
C C53 2 0.3020 0.5140 0.8930 1.0
C C54 2 0.3297 0.2676 0.9959 1.0
C C55 2 0.3487 0.6231 0.7740 1.0
C C56 2 0.3766 0.6926 0.2177 1.0
C C57 2 0.4153 0.3767 0.0350 1.0
C C58 2 0.4236 0.8742 0.6410 1.0
C C59 2 0.4802 0.5909 0.8195 1.0
N N60 2 0.0233 0.2910 0.8445 1.0
N N61 2 0.0936 0.0862 0.3185 1.0
N N62 2 0.1103 0.4554 0.1855 1.0
N N63 2 0.1119 0.3383 0.6248 1.0
N N64 2 0.1367 0.6312 0.9789 1.0
N N65 2 0.1449 0.0065 0.8465 1.0
N N66 2 0.1853 0.8323 0.9862 1.0
N N67 2 0.1898 0.9402 0.6052 1.0
N N68 2 0.2286 0.1240 0.7452 1.0
N N69 2 0.2590 0.9173 0.3766 1.0
N N70 2 0.2740 0.1575 0.1417 0.5
N N71 2 0.3286 0.7243 0.8334 1.0
N N72 2 0.3419 0.1254 0.1190 0.5
N N73 2 0.3511 0.8889 0.7184 1.0
N N74 2 0.3519 0.6808 0.3627 1.0
N N75 2 0.4305 0.6030 0.9026 1.0
N N76 2 0.4605 0.2076 0.9614 1.0
N N77 2 0.4680 0.6961 0.1706 1.0
O O78 2 0.4532 0.6784 0.4110 1.0
]
|
[0.159,0.169,0.189,0.174,0.169,0.203,0.336,0.222,0.188,0.315,0.395,0.331,0.201,0.348,0.192,0.51,0.547,0.46,0.595,0.348,1.0,0.924,0.608,0.59,0.573,0.56,0.509,0.481,0.48,0.452,0.425,0.374,0.371,0.302,0.297,0.294,0.294,0.293,0.287,0.286]
|
COD
|
1567248
|
C6H8N2
|
data_[H32C24N8]
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 [7.9080]
_cell_length_b [7.4410]
_cell_length_c [10.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [561.7989]
_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 0.0143 0.2194 0.8473 1.0
H H1 4 0.1220 0.0180 0.7415 1.0
H H2 4 0.1324 0.1952 0.0828 1.0
H H3 4 0.2136 0.1670 0.3840 1.0
H H4 4 0.3141 0.6695 0.8800 1.0
H H5 4 0.3470 0.0873 0.8352 1.0
H H6 4 0.3498 0.2310 0.1188 1.0
H H7 4 0.3709 0.5700 0.1276 1.0
C C8 4 0.1586 0.2132 0.8985 1.0
C C9 4 0.2243 0.0579 0.8380 1.0
C C10 4 0.2290 0.1655 0.0546 1.0
C C11 4 0.2655 0.5316 0.5578 1.0
C C12 4 0.3050 0.7336 0.9513 1.0
C C13 4 0.3349 0.6885 0.0817 1.0
N N14 4 0.2592 0.5868 0.4379 1.0
N N15 4 0.3111 0.6634 0.6493 1.0
]
|
[0.338,0.266,0.206,0.185,0.382,0.325,0.586,0.742,0.418,0.501,0.671,0.641,0.536,0.66,0.459,0.755,0.706,0.258,0.615,0.547,1.0,0.583,0.271,0.263,0.261,0.246,0.139,0.121,0.115,0.094,0.093,0.085,0.084,0.084,0.082,0.072,0.072,0.072,0.07,0.067]
|
COD
|
2203427
|
C34H28N2NiP2S2
|
data_[Ni4P8H112C136S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.4270]
_cell_length_b [12.9470]
_cell_length_c [20.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiP2H28C34(SN)2]
_chemical_formula_sum '[Ni4 P8 H112 C136 S8 N8]'
_cell_volume [3070.1623]
_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 0.1893 0.9611 0.1585 1.0
P P1 4 0.0333 0.9219 0.2138 1.0
P P2 4 0.2233 0.7956 0.1548 1.0
H H3 4 0.0033 0.8512 0.4416 1.0
H H4 4 0.0340 0.2704 0.3353 1.0
H H5 4 0.0395 0.3262 0.1660 1.0
H H6 4 0.0440 0.4590 0.5210 1.0
H H7 4 0.0461 0.2606 0.2600 1.0
H H8 4 0.0544 0.6982 0.7070 1.0
H H9 4 0.0556 0.5671 0.9939 1.0
H H10 4 0.0690 0.5502 0.3841 1.0
H H11 4 0.0706 0.9137 0.8451 1.0
H H12 4 0.0851 0.6352 0.0981 1.0
H H13 4 0.0963 0.4156 0.8336 1.0
H H14 4 0.1079 0.3593 0.6167 1.0
H H15 4 0.1136 0.6561 0.1943 1.0
H H16 4 0.1159 0.0577 0.0028 1.0
H H17 4 0.1232 0.2279 0.9767 1.0
H H18 4 0.1243 0.1485 0.7555 1.0
H H19 4 0.1294 0.5133 0.7430 1.0
H H20 4 0.1440 0.6474 0.9113 1.0
H H21 4 0.1494 0.9670 0.4715 1.0
H H22 4 0.1522 0.8349 0.7550 1.0
H H23 4 0.1528 0.7271 0.2520 1.0
H H24 4 0.1615 0.1789 0.5345 1.0
H H25 4 0.1765 0.0571 0.2879 1.0
H H26 4 0.1892 0.4244 0.2214 1.0
H H27 4 0.1898 0.2546 0.4280 1.0
H H28 4 0.2076 0.5306 0.5674 1.0
H H29 4 0.2269 0.0758 0.3942 1.0
H H30 4 0.2473 0.3886 0.9058 1.0
C C31 4 0.0045 0.7841 0.2054 1.0
C C32 4 0.0144 0.8766 0.3458 1.0
C C33 4 0.0216 0.7318 0.7423 1.0
C C34 4 0.0315 0.8598 0.8247 1.0
C C35 4 0.0416 0.8902 0.4104 1.0
C C36 4 0.0447 0.5290 0.5309 1.0
C C37 4 0.0453 0.7389 0.5609 1.0
C C38 4 0.0518 0.0883 0.9828 1.0
C C39 4 0.0560 0.1897 0.9682 1.0
C C40 4 0.0663 0.9368 0.2987 1.0
C C41 4 0.0750 0.3269 0.6524 1.0
C C42 4 0.0806 0.8126 0.7712 1.0
C C43 4 0.0840 0.2014 0.7348 1.0
C C44 4 0.1072 0.6215 0.0008 1.0
C C45 4 0.1080 0.4803 0.3011 1.0
C C46 4 0.1228 0.7271 0.2083 1.0
C C47 4 0.1256 0.6631 0.0633 1.0
C C48 4 0.1259 0.9618 0.4287 1.0
C C49 4 0.1296 0.5369 0.3554 1.0
C C50 4 0.1326 0.2477 0.6812 1.0
C C51 4 0.1368 0.8798 0.6010 1.0
C C52 4 0.1425 0.5716 0.5592 1.0
C C53 4 0.1439 0.6776 0.5757 1.0
C C54 4 0.1440 0.0131 0.3184 1.0
C C55 4 0.1664 0.6633 0.9532 1.0
C C56 4 0.1703 0.4427 0.8255 1.0
C C57 4 0.1738 0.0248 0.3823 1.0
C C58 4 0.1905 0.5000 0.7714 1.0
C C59 4 0.2003 0.7421 0.0734 1.0
C C60 4 0.2016 0.4626 0.2587 1.0
C C61 4 0.2213 0.2256 0.5261 1.0
C C62 4 0.2367 0.8180 0.6173 1.0
C C63 4 0.2392 0.5743 0.3682 1.0
C C64 4 0.2398 0.2703 0.4619 1.0
S S65 4 0.1391 0.0108 0.6179 1.0
S S66 4 0.1456 0.1239 0.1555 1.0
N N67 4 0.0426 0.8397 0.5734 1.0
N N68 4 0.2372 0.7189 0.6053 1.0
]
|
[0.128,0.205,0.257,0.222,0.121,0.25,0.222,0.467,0.295,0.199,0.199,0.211,0.211,0.306,0.253,0.496,0.496,0.565,0.412,0.602,1.0,0.669,0.623,0.535,0.532,0.532,0.52,0.469,0.419,0.416,0.386,0.385,0.374,0.356,0.333,0.33,0.329,0.328,0.327,0.322]
|
COD
|
2218333
|
C37H27Cl2NO2
|
data_[H216C296N8Cl16O16]
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 [C2/c]
_cell_length_a [39.6142]
_cell_length_b [8.3031]
_cell_length_c [18.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H27C37N(ClO)2]
_chemical_formula_sum '[H216 C296 N8 Cl16 O16]'
_cell_volume [5867.5303]
_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 0.0340 0.1173 0.2724 1.0
H H1 8 0.0526 0.2341 0.0370 1.0
H H2 8 0.0554 0.4209 0.8678 1.0
H H3 8 0.0559 0.4643 0.2530 1.0
H H4 8 0.0603 0.1229 0.3994 1.0
H H5 8 0.0627 0.0418 0.1825 1.0
H H6 8 0.0719 0.2208 0.5725 1.0
H H7 8 0.0949 0.2116 0.9652 1.0
H H8 8 0.1070 0.4221 0.2141 1.0
H H9 8 0.1074 0.3719 0.5138 1.0
H H10 8 0.1220 0.0632 0.6493 1.0
H H11 8 0.1398 0.2109 0.0609 1.0
H H12 8 0.1492 0.3905 0.0486 1.0
H H13 8 0.1581 0.4919 0.2902 1.0
H H14 8 0.1771 0.1369 0.6947 1.0
H H15 8 0.1786 0.2457 0.4926 1.0
H H16 8 0.1832 0.2258 0.4093 1.0
H H17 8 0.1934 0.0037 0.5802 1.0
H H18 8 0.1958 0.1672 0.1754 1.0
H H19 8 0.2005 0.1372 0.8230 1.0
H H20 8 0.2073 0.3351 0.2783 1.0
H H21 8 0.2155 0.2451 0.4737 1.0
H H22 8 0.2226 0.2408 0.0041 1.0
H H23 8 0.2296 0.4117 0.7682 1.0
H H24 8 0.2311 0.0019 0.5634 1.0
H H25 8 0.2313 0.4970 0.5531 1.0
H H26 8 0.2411 0.3283 0.6552 1.0
C C27 8 0.0353 0.4344 0.0805 1.0
C C28 8 0.0408 0.4024 0.5908 1.0
C C29 8 0.0565 0.3440 0.0439 1.0
C C30 8 0.0569 0.0856 0.2865 1.0
C C31 8 0.0679 0.3307 0.5655 1.0
C C32 8 0.0722 0.0877 0.3632 1.0
C C33 8 0.0740 0.0392 0.2323 1.0
C C34 8 0.0763 0.4379 0.8527 1.0
C C35 8 0.0765 0.4935 0.2839 1.0
C C36 8 0.0834 0.4158 0.0176 1.0
C C37 8 0.0891 0.4212 0.5299 1.0
C C38 8 0.1057 0.0354 0.3819 1.0
C C39 8 0.1057 0.3176 0.9751 1.0
C C40 8 0.1069 0.3935 0.9000 1.0
C C41 8 0.1070 0.4681 0.2608 1.0
C C42 8 0.1085 0.0127 0.7495 1.0
C C43 8 0.1233 0.0156 0.8262 1.0
C C44 8 0.1297 0.0201 0.4543 1.0
C C45 8 0.1303 0.0616 0.7008 1.0
C C46 8 0.1375 0.4898 0.8060 1.0
C C47 8 0.1378 0.4193 0.8762 1.0
C C48 8 0.1416 0.2907 0.0229 1.0
C C49 8 0.1569 0.0661 0.8546 1.0
C C50 8 0.1633 0.0630 0.9395 1.0
C C51 8 0.1633 0.1062 0.7283 1.0
C C52 8 0.1695 0.2349 0.9800 1.0
C C53 8 0.1711 0.3650 0.9213 1.0
C C54 8 0.1777 0.1082 0.8058 1.0
C C55 8 0.1928 0.2006 0.4607 1.0
C C56 8 0.2051 0.2687 0.1708 1.0
C C57 8 0.2051 0.2125 0.0333 1.0
C C58 8 0.2075 0.0320 0.0454 1.0
C C59 8 0.2119 0.3698 0.2326 1.0
C C60 8 0.2119 0.3169 0.1024 1.0
C C61 8 0.2252 0.4797 0.7268 1.0
C C62 8 0.2260 0.4685 0.0981 1.0
C C63 8 0.2322 0.4306 0.6596 1.0
N N64 8 0.1945 0.0270 0.4703 1.0
Cl Cl65 8 0.0021 0.3402 0.1121 1.0
Cl Cl66 8 0.0141 0.2845 0.6330 1.0
O O67 8 0.1258 0.0685 0.5149 1.0
O O68 8 0.1981 0.4199 0.9103 1.0
]
|
[0.581,0.754,0.11,0.514,0.35,0.262,0.669,0.786,0.374,0.209,0.396,0.855,0.243,0.271,0.576,0.805,0.163,0.135,0.767,0.39,1.0,0.621,0.329,0.299,0.233,0.225,0.219,0.204,0.189,0.182,0.182,0.172,0.154,0.153,0.143,0.142,0.14,0.14,0.135,0.128]
|
COD
|
2227577
|
C22H25ClN2O4S
|
data_[H50C44S2N4Cl2O8]
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 [6.3895]
_cell_length_b [9.8739]
_cell_length_c [17.0074]
_cell_angle_alpha [95.7210]
_cell_angle_beta [90.5000]
_cell_angle_gamma [91.2600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C22SN2ClO4]
_chemical_formula_sum '[H50 C44 S2 N4 Cl2 O8]'
_cell_volume [1067.3178]
_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 0.0101 0.9427 0.3845 1.0
H H1 2 0.0134 0.6037 0.1953 1.0
H H2 2 0.0216 0.6815 0.6897 1.0
H H3 2 0.0291 0.6885 0.9151 1.0
H H4 2 0.1017 0.3053 0.1628 1.0
H H5 2 0.1307 0.2429 0.9031 1.0
H H6 2 0.1774 0.8324 0.1594 1.0
H H7 2 0.2084 0.2754 0.0804 1.0
H H8 2 0.2260 0.0554 0.4813 1.0
H H9 2 0.2337 0.3847 0.5480 1.0
H H10 2 0.2352 0.3789 0.4073 1.0
H H11 2 0.2371 0.6672 0.3024 1.0
H H12 2 0.2417 0.8626 0.9500 1.0
H H13 2 0.2912 0.1201 0.6857 1.0
H H14 2 0.3253 0.7463 0.7580 1.0
H H15 2 0.3290 0.3140 0.3278 1.0
H H16 2 0.3458 0.0881 0.9569 1.0
H H17 2 0.3614 0.0048 0.4082 1.0
H H18 2 0.3830 0.1767 0.1785 1.0
H H19 2 0.4050 0.6340 0.9740 1.0
H H20 2 0.4256 0.9224 0.2294 1.0
H H21 2 0.4412 0.1278 0.4670 1.0
H H22 2 0.4480 0.6830 0.0540 1.0
H H23 2 0.4538 0.3098 0.4072 1.0
H H24 2 0.4591 0.4446 0.6549 1.0
C C25 2 0.0214 0.6468 0.3861 1.0
C C26 2 0.0323 0.1382 0.3549 1.0
C C27 2 0.0366 0.3924 0.7534 1.0
C C28 2 0.0551 0.9948 0.6444 1.0
C C29 2 0.0747 0.7698 0.6887 1.0
C C30 2 0.0814 0.2658 0.1093 1.0
C C31 2 0.0920 0.8944 0.1377 1.0
C C32 2 0.0922 0.1511 0.8997 1.0
C C33 2 0.0976 0.6445 0.3107 1.0
C C34 2 0.1533 0.0327 0.1436 1.0
C C35 2 0.1576 0.9247 0.9277 1.0
C C36 2 0.1853 0.3863 0.5995 1.0
C C37 2 0.2199 0.0591 0.9323 1.0
C C38 2 0.2371 0.0320 0.6866 1.0
C C39 2 0.2459 0.4233 0.7399 1.0
C C40 2 0.2575 0.8090 0.7300 1.0
C C41 2 0.3169 0.3058 0.3833 1.0
C C42 2 0.3197 0.0833 0.4418 1.0
C C43 2 0.3197 0.4218 0.6634 1.0
C C44 2 0.3428 0.9416 0.7306 1.0
C C45 2 0.3439 0.0866 0.1832 1.0
C C46 2 0.4671 0.0127 0.2266 1.0
S S47 2 0.4253 0.4589 0.8205 1.0
N N48 2 0.0246 0.1194 0.1090 1.0
N N49 2 0.2149 0.1764 0.3949 1.0
Cl Cl50 2 0.1881 0.6936 0.4669 1.0
O O51 2 0.2977 0.4987 0.8891 1.0
O O52 2 0.4357 0.4343 0.2024 1.0
O O53 2 0.4377 0.7098 0.0036 1.0
O O54 2 0.4692 0.6686 0.1723 1.0
]
|
[0.304,0.279,0.203,0.285,0.59,0.497,0.222,0.33,0.338,0.332,0.232,0.338,0.478,0.302,0.324,0.333,0.337,0.585,0.433,0.804,1.0,0.675,0.483,0.466,0.456,0.324,0.317,0.281,0.223,0.217,0.213,0.207,0.189,0.186,0.183,0.173,0.147,0.144,0.141,0.135]
|
COD
|
2222131
|
C19H15ClN2O2
|
data_[H60C76N8Cl4O8]
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 [10.7510]
_cell_length_b [11.4050]
_cell_length_c [14.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N2ClO2]
_chemical_formula_sum '[H60 C76 N8 Cl4 O8]'
_cell_volume [1678.3896]
_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 0.0280 0.1240 0.1286 1.0
H H1 4 0.0462 0.2203 0.8718 1.0
H H2 4 0.0803 0.6850 0.0509 1.0
H H3 4 0.0830 0.5296 0.4017 1.0
H H4 4 0.1001 0.6404 0.3423 1.0
H H5 4 0.1821 0.0057 0.3842 1.0
H H6 4 0.2352 0.0131 0.8198 1.0
H H7 4 0.2705 0.2042 0.9433 1.0
H H8 4 0.2926 0.5004 0.7281 1.0
H H9 4 0.3202 0.6779 0.8072 1.0
H H10 4 0.3360 0.0183 0.0810 1.0
H H11 4 0.3514 0.1114 0.7375 1.0
H H12 4 0.3670 0.2166 0.5940 1.0
H H13 4 0.3800 0.5170 0.9750 1.0
H H14 4 0.3881 0.6615 0.2392 1.0
C C15 4 0.0087 0.5801 0.8742 1.0
C C16 4 0.0092 0.1911 0.4797 1.0
C C17 4 0.0386 0.5842 0.3518 1.0
C C18 4 0.0565 0.0323 0.7165 1.0
C C19 4 0.0644 0.1416 0.5738 1.0
C C20 4 0.0851 0.2473 0.4332 1.0
C C21 4 0.1485 0.5565 0.9109 1.0
C C22 4 0.1932 0.0448 0.7586 1.0
C C23 4 0.2017 0.1515 0.6163 1.0
C C24 4 0.2201 0.2428 0.9760 1.0
C C25 4 0.2617 0.1029 0.7094 1.0
C C26 4 0.2771 0.2102 0.5656 1.0
C C27 4 0.3207 0.5650 0.7006 1.0
C C28 4 0.3367 0.6709 0.7476 1.0
C C29 4 0.3461 0.5537 0.6128 1.0
C C30 4 0.3771 0.7330 0.2066 1.0
C C31 4 0.3868 0.6509 0.5725 1.0
C C32 4 0.4013 0.7410 0.1185 1.0
C C33 4 0.4461 0.6367 0.0752 1.0
N N34 4 0.2265 0.6176 0.9778 1.0
N N35 4 0.3558 0.5788 0.0046 1.0
Cl Cl36 4 0.4174 0.6377 0.4619 1.0
O O37 4 0.0193 0.0231 0.2366 1.0
O O38 4 0.4392 0.1040 0.3982 1.0
]
|
[0.299,0.211,0.271,0.285,0.335,0.29,0.196,0.227,0.405,0.493,0.491,0.225,0.365,0.144,0.303,0.274,0.439,0.492,0.518,0.467,1.0,0.639,0.49,0.437,0.387,0.386,0.326,0.31,0.296,0.262,0.259,0.259,0.213,0.208,0.201,0.201,0.177,0.176,0.155,0.153]
|
COD
|
2243268
|
C37H46N6O10Zn
|
data_[Zn2H72C74N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0402]
_cell_length_b [13.8056]
_cell_length_c [14.4190]
_cell_angle_alpha [63.2560]
_cell_angle_beta [74.0980]
_cell_angle_gamma [75.3070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH36C37(N3O5)2]
_chemical_formula_sum '[Zn2 H72 C74 N12 O20]'
_cell_volume [1865.6305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0021 0.4563 0.2570 1.0
H H1 2 0.0076 0.7497 0.9315 1.0
H H2 2 0.0536 0.3110 0.1094 1.0
H H3 2 0.0625 0.9280 0.7168 1.0
H H4 2 0.0826 0.7403 0.3847 1.0
H H5 2 0.0847 0.6384 0.3628 1.0
H H6 2 0.1023 0.0717 0.5559 1.0
H H7 2 0.1410 0.2408 0.0489 1.0
H H8 2 0.1502 0.2870 0.7863 1.0
H H9 2 0.1653 0.8454 0.7830 1.0
H H10 2 0.1820 0.1172 0.2510 1.0
H H11 2 0.1846 0.9983 0.1713 1.0
H H12 2 0.1940 0.9627 0.7005 1.0
H H13 2 0.2107 0.6616 0.3738 1.0
H H14 2 0.2133 0.4542 0.4252 1.0
H H15 2 0.2334 0.6641 0.6993 1.0
H H16 2 0.2441 0.3969 0.0349 1.0
H H17 2 0.2483 0.1823 0.6912 1.0
H H18 2 0.2795 0.2659 0.5082 1.0
H H19 2 0.2859 0.7641 0.9757 1.0
H H20 2 0.2934 0.1070 0.9245 1.0
H H21 2 0.3123 0.9331 0.1343 1.0
H H22 2 0.3143 0.0396 0.1471 1.0
H H23 2 0.3155 0.9514 0.8692 1.0
H H24 2 0.3661 0.5569 0.2641 1.0
H H25 2 0.3830 0.8690 0.8168 1.0
H H26 2 0.3851 0.6544 0.7870 1.0
H H27 2 0.3900 0.5203 0.9574 1.0
H H28 2 0.3915 0.1708 0.8272 1.0
H H29 2 0.3939 0.4677 0.6122 1.0
H H30 2 0.4313 0.9813 0.7752 1.0
H H31 2 0.4397 0.0731 0.9262 1.0
H H32 2 0.4595 0.6865 0.4919 1.0
H H33 2 0.4596 0.7924 0.5066 1.0
H H34 2 0.4613 0.5743 0.3821 1.0
H H35 2 0.4617 0.8002 0.3943 1.0
H H36 2 0.4648 0.5170 0.6577 1.0
C C37 2 0.0330 0.8853 0.1189 1.0
C C38 2 0.0583 0.3872 0.9513 1.0
C C39 2 0.0616 0.2885 0.0537 1.0
C C40 2 0.0639 0.0377 0.8687 1.0
C C41 2 0.0760 0.2301 0.3693 1.0
C C42 2 0.0939 0.5973 0.5145 1.0
C C43 2 0.1203 0.6655 0.3987 1.0
C C44 2 0.1334 0.1117 0.3994 1.0
C C45 2 0.1370 0.0439 0.5047 1.0
C C46 2 0.1408 0.4775 0.5604 1.0
C C47 2 0.1521 0.9029 0.7155 1.0
C C48 2 0.1551 0.4610 0.9097 1.0
C C49 2 0.1619 0.3208 0.7129 1.0
C C50 2 0.1839 0.0712 0.3217 1.0
C C51 2 0.1919 0.9348 0.5340 1.0
C C52 2 0.1960 0.5981 0.1491 1.0
C C53 2 0.2005 0.4188 0.4985 1.0
C C54 2 0.2216 0.2571 0.6564 1.0
C C55 2 0.2358 0.6102 0.7674 1.0
C C56 2 0.2372 0.9610 0.3511 1.0
C C57 2 0.2405 0.3068 0.5480 1.0
C C58 2 0.2428 0.8925 0.4567 1.0
C C59 2 0.2432 0.4514 0.9669 1.0
C C60 2 0.2735 0.9758 0.1750 1.0
C C61 2 0.3095 0.6523 0.1235 1.0
C C62 2 0.3270 0.6051 0.8194 1.0
C C63 2 0.3301 0.5250 0.9205 1.0
C C64 2 0.3379 0.7390 0.0254 1.0
C C65 2 0.3732 0.1337 0.9029 1.0
C C66 2 0.3861 0.6143 0.1989 1.0
C C67 2 0.3927 0.2790 0.2348 1.0
C C68 2 0.3957 0.9227 0.8368 1.0
C C69 2 0.4298 0.7639 0.4685 1.0
C C70 2 0.4442 0.7873 0.0029 1.0
C C71 2 0.4583 0.4517 0.6524 1.0
C C72 2 0.4765 0.2512 0.9219 1.0
C C73 2 0.4926 0.6627 0.1762 1.0
N N74 2 0.0174 0.2545 0.4518 1.0
N N75 2 0.0250 0.5836 0.1077 1.0
N N76 2 0.0307 0.6359 0.5831 1.0
N N77 2 0.1200 0.6457 0.0775 1.0
N N78 2 0.1206 0.4277 0.6676 1.0
N N79 2 0.1512 0.5409 0.8112 1.0
O O80 2 0.0012 0.1399 0.9471 1.0
O O81 2 0.0860 0.2961 0.2720 1.0
O O82 2 0.1803 0.5114 0.2341 1.0
O O83 2 0.2036 0.8618 0.6353 1.0
O O84 2 0.2874 0.9114 0.2824 1.0
O O85 2 0.2942 0.7828 0.4875 1.0
O O86 2 0.3660 0.2083 0.9484 1.0
O O87 2 0.3710 0.3347 0.3011 1.0
O O88 2 0.4249 0.3691 0.7560 1.0
O O89 2 0.4815 0.8724 0.9106 1.0
]
|
[0.283,0.272,0.303,0.282,0.143,0.268,0.354,0.479,0.278,0.441,0.336,0.586,0.43,0.365,0.268,0.174,0.646,0.369,0.478,0.223,1.0,0.814,0.566,0.525,0.281,0.246,0.236,0.222,0.21,0.203,0.195,0.194,0.189,0.186,0.182,0.169,0.168,0.162,0.159,0.154]
|
COD
|
2225075
|
C42H46N2O4
|
data_[H368C336N16O32]
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 [19.3980]
_cell_length_b [10.6491]
_cell_length_c [38.2917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C21NO2]
_chemical_formula_sum '[H368 C336 N16 O32]'
_cell_volume [7086.9984]
_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 0.0151 0.1191 0.4136 1.0
H H1 4 0.0224 0.6717 0.2243 1.0
H H2 4 0.0282 0.0792 0.9273 1.0
H H3 4 0.0332 0.1763 0.8983 1.0
H H4 4 0.0344 0.1282 0.7163 1.0
H H5 4 0.0393 0.0312 0.7475 1.0
H H6 4 0.0465 0.0817 0.1369 1.0
H H7 4 0.0565 0.1999 0.6654 1.0
H H8 4 0.0580 0.0012 0.9930 1.0
H H9 4 0.0626 0.7105 0.5269 1.0
H H10 4 0.0696 0.7087 0.2909 1.0
H H11 4 0.0713 0.1352 0.1065 1.0
H H12 4 0.0724 0.0694 0.3724 0.6
H H13 4 0.0811 0.1465 0.6349 1.0
H H14 4 0.0817 0.5146 0.8850 0.4
H H15 4 0.0836 0.2114 0.3665 0.4
H H16 4 0.0900 0.0586 0.0345 1.0
H H17 4 0.0992 0.6003 0.4301 1.0
H H18 4 0.1018 0.6467 0.5675 1.0
H H19 4 0.1041 0.5028 0.0251 1.0
H H20 4 0.1049 0.7499 0.3343 1.0
H H21 4 0.1081 0.0286 0.3451 0.6
H H22 4 0.1083 0.1917 0.2437 1.0
H H23 4 0.1173 0.0260 0.1337 1.0
H H24 4 0.1253 0.0517 0.3435 0.4
H H25 4 0.1258 0.5386 0.3276 1.0
H H26 4 0.1275 0.6971 0.6615 1.0
H H27 4 0.1276 0.2458 0.3610 0.6
H H28 4 0.1293 0.5988 0.7982 1.0
H H29 4 0.1363 0.6191 0.8953 0.6
H H30 4 0.1410 0.2332 0.0703 1.0
H H31 4 0.1418 0.7415 0.0579 1.0
H H32 4 0.1431 0.6036 0.8829 0.4
H H33 4 0.1569 0.2496 0.3624 0.4
H H34 4 0.1580 0.1612 0.1872 1.0
H H35 4 0.1594 0.6335 0.5129 1.0
H H36 4 0.1663 0.5083 0.9169 0.4
H H37 4 0.1666 0.5339 0.1314 1.0
H H38 4 0.1700 0.1291 0.5771 1.0
H H39 4 0.1711 0.6980 0.7848 1.0
H H40 4 0.1753 0.5146 0.9261 0.6
H H41 4 0.1828 0.2147 0.1569 1.0
H H42 4 0.1971 0.6706 0.1406 1.0
H H43 4 0.1986 0.5698 0.5535 1.0
H H44 4 0.1988 0.6394 0.0022 1.0
H H45 4 0.2023 0.6117 0.3496 1.0
H H46 4 0.2063 0.6568 0.8281 1.0
H H47 4 0.2067 0.1794 0.3755 0.6
H H48 4 0.2096 0.6994 0.4341 1.0
H H49 4 0.2099 0.0580 0.3754 0.4
H H50 4 0.2111 0.5554 0.8988 0.6
H H51 4 0.2200 0.0941 0.2892 1.0
H H52 4 0.2379 0.0986 0.1089 1.0
H H53 4 0.2397 0.5501 0.6868 0.3
H H54 4 0.2415 0.5585 0.7105 0.7
H H55 4 0.2453 0.5365 0.0761 1.0
H H56 4 0.2604 0.7296 0.0009 1.0
H H57 4 0.2627 0.1135 0.6451 1.0
H H58 4 0.2698 0.5855 0.9987 1.0
H H59 4 0.2781 0.7093 0.0633 1.0
H H60 4 0.3007 0.0835 0.2370 0.3
H H61 4 0.3029 0.6604 0.6804 0.7
H H62 4 0.3051 0.6906 0.6668 0.3
H H63 4 0.3072 0.0083 0.1811 0.3
H H64 4 0.3086 0.0085 0.8688 1.0
H H65 4 0.3089 0.5498 0.7547 0.3
H H66 4 0.3095 0.2062 0.9065 1.0
H H67 4 0.3121 0.5758 0.7508 0.7
H H68 4 0.3124 0.5762 0.4370 1.0
H H69 4 0.3134 0.1325 0.2301 0.7
H H70 4 0.3147 0.0777 0.1928 0.7
H H71 4 0.3181 0.2161 0.3359 1.0
H H72 4 0.3343 0.5248 0.0962 1.0
H H73 4 0.3364 0.7027 0.3688 1.0
H H74 4 0.3490 0.6554 0.0598 1.0
H H75 4 0.3494 0.0893 0.4223 1.0
H H76 4 0.3629 0.6018 0.5155 1.0
H H77 4 0.3649 0.0256 0.1329 1.0
H H78 4 0.3669 0.1150 0.9372 1.0
H H79 4 0.3686 0.0967 0.8650 1.0
H H80 4 0.3765 0.0087 0.2491 0.3
H H81 4 0.3783 0.6652 0.7190 0.7
H H82 4 0.3837 0.6640 0.7023 0.3
H H83 4 0.3852 0.0604 0.2330 0.7
H H84 4 0.3856 0.1925 0.6825 1.0
H H85 4 0.3915 0.5478 0.5573 1.0
H H86 4 0.4197 0.7009 0.1557 1.0
H H87 4 0.4211 0.1941 0.3119 1.0
H H88 4 0.4367 0.6621 0.8036 1.0
H H89 4 0.4394 0.0358 0.0030 1.0
H H90 4 0.4396 0.5348 0.0334 1.0
H H91 4 0.4484 0.0908 0.5840 1.0
H H92 4 0.4513 0.1261 0.1148 1.0
H H93 4 0.4550 0.7367 0.5601 1.0
H H94 4 0.4648 0.6614 0.1327 1.0
H H95 4 0.4662 0.2336 0.2889 1.0
H H96 4 0.4664 0.5767 0.1660 1.0
H H97 4 0.4668 0.7070 0.2635 1.0
H H98 4 0.4686 0.0827 0.7385 1.0
H H99 4 0.4713 0.1341 0.8526 1.0
H H100 4 0.4731 0.0860 0.0454 1.0
H H101 4 0.4800 0.2211 0.5800 1.0
H H102 4 0.4852 0.6810 0.5321 1.0
H H103 4 0.4863 0.1269 0.9262 1.0
H H104 4 0.4889 0.5927 0.6728 1.0
H H105 4 0.4969 0.5767 0.2823 1.0
C C106 4 0.0303 0.5858 0.9542 1.0
C C107 4 0.0441 0.1350 0.4407 1.0
C C108 4 0.0458 0.6185 0.6962 1.0
C C109 4 0.0540 0.6562 0.2116 1.0
C C110 4 0.0565 0.0402 0.4670 1.0
C C111 4 0.0598 0.1409 0.9236 1.0
C C112 4 0.0660 0.0669 0.7343 1.0
C C113 4 0.0722 0.7453 0.6937 1.0
C C114 4 0.0737 0.2453 0.9532 1.0
C C115 4 0.0813 0.5359 0.2117 1.0
C C116 4 0.0891 0.1007 0.1319 1.0
C C117 4 0.0965 0.0633 0.5071 1.0
C C118 4 0.0990 0.1836 0.6600 1.0
C C119 4 0.1035 0.0221 0.0157 1.0
C C120 4 0.1105 0.6862 0.5476 1.0
C C121 4 0.1150 0.2248 0.9932 1.0
C C122 4 0.1162 0.7229 0.3137 1.0
C C123 4 0.1165 0.7345 0.1742 1.0
C C124 4 0.1191 0.0584 0.3704 0.6
C C125 4 0.1236 0.5159 0.1908 1.0
C C126 4 0.1267 0.1812 0.5203 1.0
C C127 4 0.1316 0.0771 0.9260 1.0
C C128 4 0.1340 0.5220 0.8899 0.4
C C129 4 0.1369 0.1950 0.3753 0.4
C C130 4 0.1374 0.1316 0.7643 1.0
C C131 4 0.1399 0.5514 0.4298 1.0
C C132 4 0.1402 0.1961 0.1619 1.0
C C133 4 0.1438 0.6143 0.1727 1.0
C C134 4 0.1477 0.2406 0.2631 1.0
C C135 4 0.1508 0.5935 0.5328 1.0
C C136 4 0.1575 0.0679 0.3702 0.4
C C137 4 0.1581 0.6018 0.3253 1.0
C C138 4 0.1598 0.6729 0.8055 1.0
C C139 4 0.1614 0.1870 0.3791 0.6
C C140 4 0.1642 0.5425 0.9005 0.6
C C141 4 0.1692 0.2054 0.5640 1.0
C C142 4 0.1894 0.1481 0.9240 1.0
C C143 4 0.1927 0.5930 0.1517 1.0
C C144 4 0.1943 0.0601 0.7942 1.0
C C145 4 0.2056 0.6105 0.4327 1.0
C C146 4 0.2139 0.1825 0.2899 1.0
C C147 4 0.2512 0.2484 0.0794 1.0
C C148 4 0.2522 0.6503 0.0098 1.0
C C149 4 0.2593 0.0917 0.9302 1.0
C C150 4 0.2631 0.1155 0.8205 1.0
C C151 4 0.2659 0.5375 0.4338 1.0
C C152 4 0.2717 0.2449 0.8181 1.0
C C153 4 0.2733 0.5438 0.1765 1.0
C C154 4 0.2739 0.1413 0.1026 1.0
C C155 4 0.2898 0.5317 0.0718 1.0
C C156 4 0.2941 0.5466 0.6968 0.3
C C157 4 0.2961 0.5606 0.7238 0.7
C C158 4 0.2962 0.6425 0.0531 1.0
C C159 4 0.2972 0.0685 0.6675 1.0
C C160 4 0.3051 0.1890 0.5711 1.0
C C161 4 0.3221 0.0023 0.2385 0.3
C C162 4 0.3237 0.6686 0.7079 0.7
C C163 4 0.3250 0.1705 0.9316 1.0
C C164 4 0.3258 0.6110 0.2091 1.0
C C165 4 0.3272 0.0405 0.8514 1.0
C C166 4 0.3296 0.6660 0.6935 0.3
C C167 4 0.3307 0.0648 0.2199 0.7
C C168 4 0.3489 0.0972 0.1164 1.0
C C169 4 0.3547 0.2246 0.4610 1.0
C C170 4 0.3577 0.6884 0.3511 1.0
C C171 4 0.3589 0.5677 0.3378 1.0
C C172 4 0.3635 0.1053 0.4490 1.0
C C173 4 0.3699 0.1160 0.6896 1.0
C C174 4 0.3775 0.2453 0.5008 1.0
C C175 4 0.3796 0.2353 0.5831 1.0
C C176 4 0.3875 0.5874 0.8539 1.0
C C177 4 0.3877 0.7113 0.8392 1.0
C C178 4 0.3924 0.5499 0.3127 1.0
C C179 4 0.3930 0.0084 0.4756 1.0
C C180 4 0.3985 0.5624 0.2330 1.0
C C181 4 0.3988 0.6155 0.9619 1.0
C C182 4 0.4006 0.1579 0.1063 1.0
C C183 4 0.4057 0.5667 0.5371 1.0
C C184 4 0.4076 0.1483 0.5283 1.0
C C185 4 0.4163 0.0312 0.5152 1.0
C C186 4 0.4179 0.7313 0.8125 1.0
C C187 4 0.4192 0.0492 0.7225 1.0
C C188 4 0.4205 0.6497 0.2992 1.0
C C189 4 0.4286 0.0522 0.0244 1.0
C C190 4 0.4352 0.1701 0.5713 1.0
C C191 4 0.4525 0.6283 0.2700 1.0
C C192 4 0.4649 0.6609 0.1575 1.0
C C193 4 0.4665 0.2337 0.3138 1.0
C C194 4 0.4676 0.1342 0.8270 1.0
C C195 4 0.4709 0.6620 0.5522 1.0
N N196 4 0.0119 0.6876 0.9448 1.0
N N197 4 0.0275 0.5195 0.6992 1.0
N N198 4 0.3884 0.0119 0.3659 1.0
N N199 4 0.4018 0.7140 0.9504 1.0
O O200 4 0.1483 0.1090 0.0062 1.0
O O201 4 0.1523 0.1013 0.6897 1.0
O O202 4 0.1800 0.2243 0.4176 1.0
O O203 4 0.1819 0.5657 0.2959 1.0
O O204 4 0.2851 0.0789 0.5499 1.0
O O205 4 0.3024 0.7232 0.2182 1.0
O O206 4 0.3658 0.1391 0.0129 1.0
O O207 4 0.3985 0.0706 0.8010 1.0
]
|
[0.392,0.23,0.392,0.253,0.335,0.374,0.477,0.585,0.572,0.335,0.344,0.575,0.575,0.442,0.308,0.711,0.433,0.377,0.311,0.383,1.0,0.919,0.867,0.75,0.709,0.646,0.508,0.293,0.237,0.224,0.222,0.221,0.209,0.206,0.199,0.198,0.196,0.192,0.191,0.189]
|
COD
|
2006273
|
C15H13N3S
|
data_[H104C120S8N24]
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 [P4_32_12]
_cell_length_a [9.8542]
_cell_length_b [9.8542]
_cell_length_c [28.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H13C15SN3]
_chemical_formula_sum '[H104 C120 S8 N24]'
_cell_volume [2763.2963]
_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 0.0044 0.3359 0.3281 1
H H1 8 0.0223 0.3622 0.1437 1
H H2 8 0.0227 0.1203 0.7827 1
H H3 8 0.0338 0.7230 0.5620 1
H H4 8 0.0340 0.2323 0.2883 1
H H5 8 0.0513 0.3156 0.5414 1
H H6 8 0.0656 0.7831 0.2157 1
H H7 8 0.0800 0.4142 0.4117 1
H H8 8 0.1208 0.8448 0.0216 1
H H9 8 0.1412 0.2580 0.3273 1
H H10 8 0.1652 0.2471 0.8315 1
H H11 8 0.1890 0.7900 0.7910 1
H H12 8 0.1914 0.2424 0.6084 1
C C13 8 0.0058 0.7318 0.2349 1
C C14 8 0.0128 0.5937 0.6708 1
C C15 8 0.0147 0.8588 0.8499 1
C C16 8 0.0235 0.6149 0.5006 1
C C17 8 0.0239 0.5333 0.1815 1
C C18 8 0.0278 0.4011 0.7217 1
C C19 8 0.0386 0.2321 0.5575 1
C C20 8 0.0452 0.2111 0.7747 1
C C21 8 0.0469 0.2520 0.3207 1
C C22 8 0.0575 0.8577 0.0464 1
C C23 8 0.0647 0.0807 0.3873 1
C C24 8 0.0841 0.6646 0.5419 1
C C25 8 0.1049 0.6602 0.7008 1
C C26 8 0.1190 0.1903 0.5957 1
C C27 8 0.1305 0.2863 0.8035 1
S S28 8 0.0039 0.9457 0.4190 1
N N29 8 0.0955 0.8641 0.6561 1
N N30 8 0.1064 0.3480 0.9899 1
N N31 8 0.1507 0.7890 0.6916 1
]
|
[0.224,0.2,0.278,0.198,0.203,0.307,0.307,0.264,0.264,0.284,0.284,0.234,0.234,0.376,0.317,0.303,0.354,0.47,0.47,0.588,1.0,0.88,0.823,0.811,0.773,0.6,0.595,0.588,0.588,0.544,0.543,0.511,0.508,0.482,0.43,0.4,0.389,0.381,0.38,0.376]
|
COD
|
2233595
|
C18H13N3O2
|
data_[H104C144N24O16]
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 [30.0040]
_cell_length_b [6.6083]
_cell_length_c [15.1230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C18N3O2]
_chemical_formula_sum '[H104 C144 N24 O16]'
_cell_volume [2956.0732]
_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 0.0001 0.4020 0.6231 1.0
H H1 8 0.0442 0.1587 0.3938 1.0
H H2 8 0.0596 0.1806 0.8991 1.0
H H3 8 0.0810 0.3595 0.1622 1.0
H H4 8 0.1070 0.4163 0.7961 1.0
H H5 8 0.1245 0.4061 0.9502 1.0
H H6 8 0.1303 0.1946 0.6682 1.0
H H7 8 0.1485 0.3050 0.5294 1.0
H H8 8 0.1552 0.0048 0.4555 1.0
H H9 8 0.2156 0.2298 0.6910 1.0
H H10 8 0.2184 0.2769 0.9046 1.0
H H11 8 0.2197 0.4308 0.0914 1.0
H H12 8 0.2199 0.3944 0.3544 1.0
C C13 8 0.0059 0.2636 0.6248 1.0
C C14 8 0.0203 0.0673 0.3849 1.0
C C15 8 0.0300 0.1338 0.8883 1.0
C C16 8 0.0541 0.0009 0.6417 1.0
C C17 8 0.1082 0.2779 0.1807 1.0
C C18 8 0.1169 0.4670 0.3277 1.0
C C19 8 0.1211 0.2880 0.2816 1.0
C C20 8 0.1272 0.4732 0.4199 1.0
C C21 8 0.1353 0.1148 0.3304 1.0
C C22 8 0.1354 0.0582 0.6933 1.0
C C23 8 0.1416 0.3003 0.4671 1.0
C C24 8 0.1456 0.1211 0.4232 1.0
C C25 8 0.1782 0.0248 0.1686 1.0
C C26 8 0.1802 0.2236 0.1400 1.0
C C27 8 0.2162 0.0969 0.6709 1.0
C C28 8 0.2188 0.2982 0.1117 1.0
C C29 8 0.2443 0.3262 0.8859 1.0
C C30 8 0.2452 0.4770 0.3562 1.0
N N31 8 0.0218 0.1398 0.1306 1.0
N N32 8 0.0489 0.2011 0.6401 1.0
N N33 8 0.0985 0.0699 0.1539 1.0
O O34 8 0.1383 0.0698 0.7899 1.0
O O35 8 0.1437 0.3532 0.1362 1.0
]
|
[0.267,0.99,0.496,0.362,0.168,0.133,0.455,0.241,0.759,0.634,0.295,0.634,0.759,0.57,0.405,0.57,0.802,0.682,0.564,0.986,1.0,0.256,0.223,0.217,0.21,0.201,0.193,0.185,0.17,0.169,0.157,0.156,0.154,0.13,0.128,0.113,0.098,0.079,0.079,0.074]
|
COD
|
2223011
|
C11H15N3O
|
data_[H240C176N48O16]
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 [8.6190]
_cell_length_b [20.0630]
_cell_length_c [26.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C11N3O]
_chemical_formula_sum '[H240 C176 N48 O16]'
_cell_volume [4535.9431]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0087 0.6776 0.3129 1.0
H H1 8 0.0105 0.1699 0.1005 1.0
H H2 8 0.0268 0.6087 0.4804 1.0
H H3 8 0.0314 0.1155 0.7752 1.0
H H4 8 0.0450 0.0803 0.6903 1.0
H H5 8 0.0637 0.1445 0.2732 1.0
H H6 8 0.0781 0.1191 0.5194 1.0
H H7 8 0.0794 0.1532 0.4424 1.0
H H8 8 0.0797 0.1721 0.0206 1.0
H H9 8 0.0916 0.5090 0.3408 1.0
H H10 8 0.1005 0.6821 0.5890 1.0
H H11 8 0.1011 0.5643 0.7369 1.0
H H12 8 0.1036 0.1176 0.9785 1.0
H H13 8 0.1039 0.0792 0.6053 1.0
H H14 8 0.1049 0.1182 0.3495 1.0
H H15 8 0.1058 0.0181 0.8967 1.0
H H16 8 0.1206 0.6153 0.6920 1.0
H H17 8 0.1295 0.5335 0.0373 1.0
H H18 8 0.1581 0.7469 0.2440 1.0
H H19 8 0.1592 0.5308 0.1173 1.0
H H20 8 0.1751 0.7236 0.5447 1.0
H H21 8 0.1783 0.2216 0.7539 1.0
H H22 8 0.1824 0.5384 0.2036 1.0
H H23 8 0.1968 0.7259 0.9193 1.0
H H24 8 0.2141 0.5060 0.5338 1.0
H H25 8 0.2225 0.0421 0.8547 1.0
H H26 8 0.2321 0.5387 0.9881 1.0
H H27 8 0.2352 0.7080 0.7023 1.0
H H28 8 0.2415 0.7292 0.6002 1.0
H H29 8 0.2446 0.2285 0.8343 1.0
C C30 8 0.0040 0.6104 0.8314 1.0
C C31 8 0.0084 0.1516 0.5301 1.0
C C32 8 0.0317 0.1098 0.6173 1.0
C C33 8 0.0365 0.6532 0.9165 1.0
C C34 8 0.0398 0.7204 0.0911 1.0
C C35 8 0.0610 0.1474 0.1731 1.0
C C36 8 0.0720 0.1427 0.1210 1.0
C C37 8 0.0762 0.1252 0.0135 1.0
C C38 8 0.0788 0.6088 0.7256 1.0
C C39 8 0.1112 0.6548 0.8114 1.0
C C40 8 0.1307 0.1124 0.2602 1.0
C C41 8 0.1463 0.6969 0.8972 1.0
C C42 8 0.1489 0.7237 0.5803 1.0
C C43 8 0.1510 0.1082 0.2055 1.0
C C44 8 0.1627 0.0050 0.8669 1.0
C C45 8 0.1752 0.0974 0.0982 1.0
C C46 8 0.1822 0.6981 0.8461 1.0
C C47 8 0.2222 0.7147 0.7383 1.0
C C48 8 0.2309 0.0514 0.3799 1.0
C C49 8 0.2319 0.5599 0.1310 1.0
C C50 8 0.2339 0.5345 0.0246 1.0
C C51 8 0.2450 0.5649 0.1830 1.0
N N52 8 0.0109 0.1835 0.4480 1.0
N N53 8 0.0433 0.6926 0.0027 1.0
N N54 8 0.1490 0.6565 0.7605 1.0
N N55 8 0.1681 0.0865 0.3420 1.0
N N56 8 0.1849 0.0906 0.0463 1.0
N N57 8 0.1997 0.0743 0.2913 1.0
O O58 8 0.0047 0.2082 0.3654 1.0
O O59 8 0.1988 0.0657 0.4245 1.0
]
|
[0.196,0.305,0.2,0.275,0.377,0.282,0.303,0.19,0.237,0.201,0.418,0.385,0.477,0.274,0.253,0.248,0.155,0.105,0.324,0.302,1.0,0.864,0.782,0.541,0.334,0.328,0.276,0.23,0.217,0.206,0.164,0.163,0.119,0.113,0.107,0.106,0.103,0.102,0.097,0.096]
|
COD
|
2236014
|
C42H46Cl2N6O2Pd
|
data_[H92Pd2C84N12Cl4O4]
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
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 [12.5940]
_cell_length_b [11.7360]
_cell_length_c [14.4030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H46PdC42N6(ClO)2]
_chemical_formula_sum '[H92 Pd2 C84 N12 Cl4 O4]'
_cell_volume [1955.0531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0589 0.0718 0.6961 1.0
H H1 4 0.0950 0.6242 0.1959 1.0
H H2 4 0.1370 0.6005 0.9119 1.0
H H3 4 0.1450 0.0393 0.2589 1.0
H H4 4 0.1596 0.5951 0.0292 1.0
H H5 4 0.1605 0.7153 0.9770 1.0
H H6 4 0.1608 0.2283 0.3693 1.0
H H7 4 0.1893 0.1563 0.9339 1.0
H H8 4 0.1911 0.1045 0.1327 1.0
H H9 4 0.2222 0.7338 0.8156 1.0
H H10 4 0.2478 0.0122 0.7998 1.0
H H11 4 0.2649 0.5269 0.8126 1.0
H H12 4 0.2662 0.5244 0.5696 1.0
H H13 4 0.2861 0.2470 0.4574 1.0
H H14 4 0.3130 0.1103 0.2269 1.0
H H15 4 0.3197 0.1552 0.6123 1.0
H H16 4 0.3337 0.1167 0.8113 1.0
H H17 4 0.3412 0.0052 0.7503 1.0
H H18 4 0.3928 0.5592 0.4904 1.0
H H19 4 0.4435 0.6894 0.3921 1.0
H H20 4 0.4581 0.7003 0.2085 1.0
H H21 4 0.4943 0.6244 0.9487 1.0
H H22 4 0.4984 0.0688 0.3932 1.0
Pd Pd23 2 0.0000 0.0000 0.0000 1.0
C C24 4 0.0032 0.1521 0.5599 1.0
C C25 4 0.0451 0.2068 0.4950 1.0
C C26 4 0.0653 0.6268 0.6032 1.0
C C27 4 0.0846 0.1056 0.6487 1.0
C C28 4 0.0998 0.7031 0.1834 1.0
C C29 4 0.1246 0.6397 0.9669 1.0
C C30 4 0.1621 0.2076 0.5114 1.0
C C31 4 0.1686 0.7198 0.7484 1.0
C C32 4 0.2023 0.5092 0.7463 1.0
C C33 4 0.2026 0.1073 0.6699 1.0
C C34 4 0.2032 0.2386 0.9364 1.0
C C35 4 0.2397 0.1565 0.5997 1.0
C C36 4 0.2531 0.0576 0.1822 1.0
C C37 4 0.2889 0.0558 0.7663 1.0
C C38 4 0.3902 0.5874 0.6761 1.0
C C39 4 0.4157 0.6344 0.5145 1.0
C C40 4 0.4201 0.6673 0.6091 1.0
C C41 4 0.4448 0.7120 0.4559 1.0
C C42 4 0.4535 0.7225 0.1436 1.0
C C43 4 0.4760 0.6776 0.9898 1.0
C C44 4 0.4803 0.6446 0.0836 1.0
N N45 4 0.0373 0.7388 0.5945 1.0
N N46 4 0.1462 0.6158 0.6987 1.0
N N47 4 0.3041 0.5131 0.6281 1.0
Cl Cl48 4 0.0968 0.5651 0.4029 1.0
O O49 4 0.4404 0.5907 0.7688 1.0
]
|
[0.225,0.171,0.267,0.294,0.225,0.356,0.527,0.605,0.306,0.084,0.689,0.319,0.371,0.716,0.727,0.168,0.441,0.306,0.437,0.345,1.0,0.833,0.788,0.717,0.59,0.572,0.548,0.509,0.505,0.5,0.499,0.479,0.46,0.441,0.435,0.434,0.395,0.363,0.358,0.339]
|
COD
|
2243279
|
C10H6O9Sr
|
data_[Sr8H48C80O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.8191]
_cell_length_b [11.9726]
_cell_length_c [7.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrH6C10O9]
_chemical_formula_sum '[Sr8 H48 C80 O72]'
_cell_volume [2209.0530]
_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
[
Sr Sr0 8 0.1428 0.0940 0.8983 1.0
H H1 8 0.0220 0.3347 0.9338 0.5
H H2 8 0.0221 0.0920 0.9230 1.0
H H3 8 0.0275 0.3295 0.0217 0.5
H H4 8 0.0410 0.0120 0.4240 1.0
H H5 8 0.0634 0.4923 0.9473 1.0
H H6 8 0.2079 0.2970 0.3246 1.0
H H7 8 0.2273 0.3666 0.8459 1.0
C C8 8 0.0389 0.2946 0.4714 1.0
C C9 8 0.0892 0.3492 0.4292 1.0
C C10 8 0.0929 0.4656 0.4240 1.0
C C11 8 0.1330 0.2858 0.3925 1.0
C C12 8 0.1335 0.1595 0.3959 1.0
C C13 8 0.1358 0.3525 0.8951 1.0
C C14 8 0.1390 0.4787 0.8854 1.0
C C15 8 0.1788 0.3400 0.3501 1.0
C C16 8 0.1832 0.4564 0.3439 1.0
C C17 8 0.2367 0.4949 0.2831 1.0
O O18 8 0.0004 0.3644 0.0330 0.5
O O19 8 0.0069 0.3629 0.5620 0.5
O O20 8 0.0316 0.1968 0.4658 1.0
O O21 8 0.0471 0.0530 0.8904 1.0
O O22 8 0.0935 0.3045 0.9068 1.0
O O23 8 0.1305 0.1095 0.2426 1.0
O O24 8 0.1396 0.1108 0.5482 1.0
O O25 8 0.1774 0.2955 0.8959 1.0
O O26 8 0.2344 0.0711 0.7873 1.0
O O27 8 0.2491 0.0969 0.2001 1.0
]
|
[0.319,0.639,0.568,0.315,0.912,0.484,0.366,0.66,0.454,0.684,0.571,0.961,0.592,0.499,0.343,0.516,0.35,0.307,0.973,0.508,1.0,0.265,0.185,0.165,0.138,0.122,0.122,0.107,0.105,0.104,0.099,0.098,0.085,0.078,0.077,0.074,0.073,0.071,0.067,0.065]
|
COD
|
2007114
|
C12H27ClF6N3PZn
|
data_[Zn4P4H108C48N12Cl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.8960]
_cell_length_b [11.1691]
_cell_length_c [10.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnPH27C12N3ClF6]
_chemical_formula_sum '[Zn4 P4 H108 C48 N12 Cl4 F24]'
_cell_volume [1840.2437]
_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 0.2240 0.6820 0.5973 1.0
P P1 4 0.0323 0.1887 0.5861 1.0
H H2 4 0.0007 0.6366 0.8028 1.0
H H3 4 0.0115 0.2640 0.1127 1.0
H H4 4 0.0196 0.6248 0.4247 1.0
H H5 4 0.0415 0.8422 0.4274 1.0
H H6 4 0.0426 0.5509 0.6978 1.0
H H7 4 0.0602 0.8051 0.6905 1.0
H H8 4 0.0805 0.5397 0.5060 1.0
H H9 4 0.1105 0.0582 0.0266 1.0
H H10 4 0.1118 0.6457 0.2631 1.0
H H11 4 0.1166 0.8976 0.5112 1.0
H H12 4 0.1179 0.5635 0.8983 1.0
H H13 4 0.1184 0.0327 0.8751 1.0
H H14 4 0.1197 0.5080 0.3009 1.0
H H15 4 0.1266 0.1667 0.9286 1.0
H H16 4 0.1370 0.8249 0.3819 1.0
H H17 4 0.1395 0.6995 0.8646 1.0
H H18 4 0.1436 0.4339 0.6886 1.0
H H19 4 0.1696 0.0662 0.3084 1.0
H H20 4 0.1787 0.9344 0.1575 1.0
H H21 4 0.1918 0.4186 0.4678 1.0
H H22 4 0.2046 0.4024 0.8062 1.0
H H23 4 0.2125 0.8861 0.9354 1.0
H H24 4 0.2140 0.1837 0.3648 1.0
H H25 4 0.2321 0.0560 0.4289 1.0
H H26 4 0.2322 0.8148 0.1376 1.0
H H27 4 0.2427 0.6882 0.3223 1.0
H H28 4 0.2468 0.0556 0.7673 1.0
C C29 4 0.0468 0.7292 0.6456 1.0
C C30 4 0.0495 0.6277 0.7444 1.0
C C31 4 0.0788 0.6126 0.4518 1.0
C C32 4 0.0995 0.8301 0.4568 1.0
C C33 4 0.1288 0.6197 0.8264 1.0
C C34 4 0.1321 0.5903 0.3310 1.0
C C35 4 0.1388 0.0822 0.9466 1.0
C C36 4 0.2001 0.4491 0.7253 1.0
C C37 4 0.2211 0.0980 0.3477 1.0
C C38 4 0.2282 0.6032 0.3381 1.0
C C39 4 0.2344 0.9032 0.1310 1.0
C C40 4 0.2490 0.9366 0.9905 1.0
N N41 4 0.1048 0.7169 0.5326 1.0
N N42 4 0.2068 0.5800 0.7579 1.0
N N43 4 0.2316 0.0657 0.9613 1.0
Cl Cl44 4 0.1983 0.3442 0.1171 1.0
F F45 4 0.0007 0.0717 0.6592 1.0
F F46 4 0.0263 0.1208 0.4516 1.0
F F47 4 0.0387 0.2571 0.7215 1.0
F F48 4 0.0629 0.7694 0.0700 1.0
F F49 4 0.0634 0.3066 0.5132 1.0
F F50 4 0.1274 0.1470 0.6030 1.0
]
|
[0.124,0.219,0.219,0.216,0.216,0.384,0.176,0.405,0.405,0.281,0.2,0.281,0.376,0.2,0.356,0.2,0.817,0.21,0.507,0.21,1.0,0.812,0.797,0.764,0.75,0.651,0.408,0.358,0.353,0.352,0.351,0.35,0.34,0.339,0.335,0.333,0.332,0.327,0.326,0.322]
|
COD
|
2213683
|
C12H14BClF4N4
|
data_[B4H56C48N16Cl4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3042]
_cell_length_b [13.2529]
_cell_length_c [13.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH14C12N4ClF4]
_chemical_formula_sum '[B4 H56 C48 N16 Cl4 F16]'
_cell_volume [1499.4585]
_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
[
B B0 4 0.0123 0.1102 0.2301 1.0
H H1 4 0.0621 0.6717 0.8370 1.0
H H2 4 0.1002 0.6127 0.6028 1.0
H H3 4 0.1165 0.7128 0.4578 1.0
H H4 4 0.1517 0.5742 0.8396 1.0
H H5 4 0.2359 0.1039 0.6778 1.0
H H6 4 0.2442 0.5432 0.4804 1.0
H H7 4 0.2454 0.0313 0.0692 1.0
H H8 4 0.2585 0.6067 0.6782 1.0
H H9 4 0.3759 0.6422 0.3050 1.0
H H10 4 0.3925 0.1399 0.8258 1.0
H H11 4 0.3992 0.5342 0.5580 1.0
H H12 4 0.4244 0.0771 0.3192 1.0
H H13 4 0.4614 0.0051 0.4023 1.0
H H14 4 0.4641 0.1756 0.0479 1.0
C C15 4 0.2175 0.6572 0.9517 1.0
C C16 4 0.2177 0.6167 0.6095 1.0
C C17 4 0.2663 0.7194 0.5785 1.0
C C18 4 0.2826 0.5329 0.5486 1.0
C C19 4 0.3121 0.1557 0.6819 1.0
C C20 4 0.3328 0.2129 0.5999 1.0
C C21 4 0.3801 0.7196 0.1278 1.0
C C22 4 0.4071 0.1769 0.7701 1.0
C C23 4 0.4094 0.6241 0.0829 1.0
C C24 4 0.4498 0.2122 0.1039 1.0
C C25 4 0.4547 0.6923 0.3080 1.0
C C26 4 0.4758 0.7470 0.2234 1.0
N N27 4 0.1338 0.6313 0.8660 1.0
N N28 4 0.1873 0.7483 0.9899 1.0
N N29 4 0.3282 0.5949 0.9963 1.0
N N30 4 0.4792 0.0615 0.3746 1.0
Cl Cl31 4 0.2089 0.1924 0.4897 1.0
F F32 4 0.0095 0.7020 0.2265 1.0
F F33 4 0.0194 0.1280 0.1299 1.0
F F34 4 0.1120 0.5449 0.2612 1.0
F F35 4 0.1595 0.0662 0.2695 1.0
]
|
[0.331,0.304,0.284,0.285,0.437,0.598,0.23,0.339,0.3,0.354,0.558,0.199,0.278,0.399,0.296,0.601,0.759,0.499,0.596,0.427,1.0,0.584,0.539,0.495,0.393,0.389,0.369,0.366,0.363,0.339,0.324,0.306,0.282,0.281,0.254,0.251,0.247,0.24,0.229,0.229]
|
COD
|
2221185
|
C21H24Br2N2O3
|
data_[H48C42Br4N4O6]
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 [P-1]
_cell_length_a [8.6950]
_cell_length_b [11.1240]
_cell_length_c [12.0900]
_cell_angle_alpha [73.8700]
_cell_angle_beta [78.2260]
_cell_angle_gamma [67.0310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C21Br2N2O3]
_chemical_formula_sum '[H48 C42 Br4 N4 O6]'
_cell_volume [1028.2213]
_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 0.0071 0.1519 0.7973 1.0
H H1 2 0.0527 0.4432 0.1469 1.0
H H2 2 0.0970 0.3711 0.9671 1.0
H H3 2 0.1039 0.1308 0.0416 1.0
H H4 2 0.1349 0.7799 0.1128 1.0
H H5 2 0.1576 0.7334 0.3702 1.0
H H6 2 0.1581 0.9883 0.2635 1.0
H H7 2 0.1715 0.0074 0.5451 1.0
H H8 2 0.2249 0.1676 0.6832 1.0
H H9 2 0.2288 0.8521 0.5600 1.0
H H10 2 0.2440 0.3188 0.7737 1.0
H H11 2 0.2586 0.3405 0.4931 1.0
H H12 2 0.3023 0.0475 0.7844 1.0
H H13 2 0.3068 0.4759 0.0063 1.0
H H14 2 0.3418 0.9132 0.5952 1.0
H H15 2 0.3548 0.2491 0.9496 1.0
H H16 2 0.3600 0.8662 0.1045 1.0
H H17 2 0.3857 0.0994 0.9537 1.0
H H18 2 0.3880 0.0175 0.1918 1.0
H H19 2 0.4274 0.7007 0.7049 1.0
H H20 2 0.4380 0.7468 0.2062 1.0
H H21 2 0.4787 0.2027 0.6278 1.0
H H22 2 0.4908 0.9464 0.3705 1.0
H H23 2 0.4954 0.5038 0.8459 1.0
C C24 2 0.0088 0.3619 0.9345 1.0
C C25 2 0.0414 0.7698 0.1692 1.0
C C26 2 0.0875 0.7752 0.8815 1.0
C C27 2 0.1053 0.6460 0.2638 1.0
C C28 2 0.1080 0.5243 0.2507 1.0
C C29 2 0.1251 0.6565 0.9645 1.0
C C30 2 0.1591 0.6523 0.3620 1.0
C C31 2 0.1674 0.4110 0.3381 1.0
C C32 2 0.1986 0.7917 0.7822 1.0
C C33 2 0.2143 0.5386 0.4468 1.0
C C34 2 0.2199 0.4172 0.4357 1.0
C C35 2 0.2282 0.9219 0.5924 1.0
C C36 2 0.2519 0.2295 0.8203 1.0
C C37 2 0.2793 0.5554 0.9504 1.0
C C38 2 0.3046 0.1341 0.7399 1.0
C C39 2 0.3514 0.6900 0.7699 1.0
C C40 2 0.3845 0.1840 0.9024 1.0
C C41 2 0.3920 0.9293 0.2392 1.0
C C42 2 0.3921 0.5718 0.8543 1.0
C C43 2 0.4406 0.8330 0.1607 1.0
C C44 2 0.4790 0.1177 0.6778 1.0
Br Br45 2 0.1774 0.2425 0.3232 1.0
Br Br46 2 0.2835 0.5498 0.5813 1.0
N N47 2 0.0518 0.5182 0.1542 1.0
N N48 2 0.0867 0.2383 0.8897 1.0
O O49 2 0.0587 0.1193 0.1082 1.0
O O50 2 0.1435 0.9116 0.7060 1.0
O O51 2 0.2331 0.9422 0.3052 1.0
]
|
[0.271,0.342,0.215,0.216,0.278,0.264,0.317,0.404,0.438,0.267,0.363,0.248,0.362,0.588,0.353,0.454,0.458,0.465,0.253,0.595,1.0,0.763,0.628,0.52,0.51,0.502,0.461,0.455,0.386,0.328,0.299,0.296,0.295,0.286,0.285,0.28,0.278,0.27,0.264,0.256]
|
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