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
|
2203514
|
C15H17NO4
|
data_[H68C60N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9810]
_cell_length_b [13.7200]
_cell_length_c [14.8630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C15NO4]
_chemical_formula_sum '[H68 C60 N4 O16]'
_cell_volume [1423.5680]
_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 0.0157 0.9366 0.8823 1.0
H H1 4 0.0176 0.8322 0.0015 1.0
H H2 4 0.0213 0.6529 0.6192 1.0
H H3 4 0.0327 0.2360 0.9487 1.0
H H4 4 0.0789 0.4477 0.0533 1.0
H H5 4 0.0959 0.2530 0.5526 1.0
H H6 4 0.0977 0.4112 0.2743 1.0
H H7 4 0.1207 0.5344 0.9220 1.0
H H8 4 0.1346 0.0551 0.6742 1.0
H H9 4 0.1419 0.7510 0.8319 1.0
H H10 4 0.1651 0.2406 0.7638 1.0
H H11 4 0.1818 0.7046 0.5630 1.0
H H12 4 0.1836 0.8432 0.7728 1.0
H H13 4 0.1866 0.7585 0.1836 1.0
H H14 4 0.1974 0.3501 0.5242 1.0
H H15 4 0.2122 0.8790 0.4119 1.0
H H16 4 0.2325 0.1640 0.3704 1.0
C C17 4 0.0022 0.5073 0.9356 1.0
C C18 4 0.0160 0.0091 0.1678 1.0
C C19 4 0.0165 0.3685 0.6307 1.0
C C20 4 0.0234 0.9551 0.4862 1.0
C C21 4 0.0517 0.6820 0.5622 1.0
C C22 4 0.0787 0.3217 0.5436 1.0
C C23 4 0.0860 0.6844 0.2958 1.0
C C24 4 0.0953 0.5786 0.2929 1.0
C C25 4 0.1495 0.0764 0.0238 1.0
C C26 4 0.1498 0.0185 0.6220 1.0
C C27 4 0.1600 0.8203 0.8328 1.0
C C28 4 0.1738 0.0239 0.1034 1.0
C C29 4 0.1975 0.9137 0.4653 1.0
C C30 4 0.2414 0.7200 0.2320 1.0
C C31 4 0.2458 0.5520 0.2299 1.0
N N32 4 0.1708 0.3684 0.6970 1.0
O O33 4 0.0100 0.4158 0.3108 1.0
O O34 4 0.0202 0.2385 0.1637 1.0
O O35 4 0.0290 0.6112 0.4924 1.0
O O36 4 0.2104 0.5339 0.7101 1.0
]
|
[0.206,0.253,0.294,0.267,0.143,0.255,0.244,0.158,0.371,0.283,0.314,0.266,0.311,0.171,0.296,0.504,0.399,0.412,0.498,0.403,1.0,0.98,0.945,0.729,0.633,0.487,0.435,0.423,0.395,0.381,0.375,0.357,0.33,0.318,0.312,0.31,0.305,0.291,0.282,0.274]
|
COD
|
2227978
|
C13H15N3O6
|
data_[H60C52N12O24]
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 [6.9504]
_cell_length_b [19.9077]
_cell_length_c [10.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13(NO2)3]
_chemical_formula_sum '[H60 C52 N12 O24]'
_cell_volume [1339.6033]
_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 0.0010 0.1795 0.6767 1.0
H H1 4 0.1020 0.6006 0.2736 1.0
H H2 4 0.1350 0.0555 0.0129 1.0
H H3 4 0.1460 0.2338 0.3281 1.0
H H4 4 0.1640 0.5945 0.9227 1.0
H H5 4 0.2060 0.6521 0.2292 1.0
H H6 4 0.2470 0.6695 0.4591 1.0
H H7 4 0.2680 0.0922 0.4635 1.0
H H8 4 0.2820 0.1458 0.1527 1.0
H H9 4 0.3060 0.5605 0.4985 1.0
H H10 4 0.3090 0.7161 0.0608 1.0
H H11 4 0.3350 0.5588 0.1212 1.0
H H12 4 0.4180 0.2387 0.6306 1.0
H H13 4 0.4250 0.6675 0.0549 1.0
H H14 4 0.4790 0.0249 0.1573 1.0
C C15 4 0.0206 0.5436 0.7531 1.0
C C16 4 0.0590 0.1052 0.8300 1.0
C C17 4 0.0598 0.1696 0.7758 1.0
C C18 4 0.1415 0.0964 0.9718 1.0
C C19 4 0.1471 0.2217 0.8649 1.0
C C20 4 0.2253 0.1513 0.0519 1.0
C C21 4 0.3187 0.5118 0.0889 1.0
C C22 4 0.3805 0.5719 0.5894 1.0
C C23 4 0.3859 0.6391 0.6303 1.0
C C24 4 0.4167 0.1085 0.6404 1.0
C C25 4 0.4177 0.0410 0.6814 1.0
C C26 4 0.4791 0.5236 0.6825 1.0
C C27 4 0.4875 0.6580 0.7662 1.0
N N28 4 0.1317 0.5542 0.8848 1.0
N N29 4 0.2158 0.0008 0.4633 1.0
N N30 4 0.2313 0.2132 0.0004 1.0
O O31 4 0.0161 0.5130 0.2971 1.0
O O32 4 0.1393 0.6453 0.2852 1.0
O O33 4 0.2935 0.6885 0.5424 1.0
O O34 4 0.3082 0.6727 0.0590 1.0
O O35 4 0.3235 0.1288 0.5076 1.0
O O36 4 0.4863 0.7238 0.8003 1.0
]
|
[0.314,0.367,0.648,0.771,0.728,0.607,0.634,0.209,0.247,0.624,0.348,0.921,0.708,0.562,0.178,0.311,0.8,0.629,0.382,0.293,1.0,0.641,0.597,0.448,0.429,0.417,0.387,0.367,0.354,0.269,0.239,0.227,0.201,0.2,0.181,0.18,0.174,0.168,0.158,0.157]
|
COD
|
2233004
|
C8H26BiCl7N4O
|
data_[Bi4H104C32N16Cl28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0850]
_cell_length_b [16.6420]
_cell_length_c [11.8620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH26C8N4Cl7O]
_chemical_formula_sum '[Bi4 H104 C32 N16 Cl28 O4]'
_cell_volume [2161.3379]
_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
[
Bi Bi0 4 0.2600 0.5920 0.6930 1.0
H H1 4 0.0002 0.7411 0.7050 1.0
H H2 4 0.0096 0.1794 0.4561 1.0
H H3 4 0.0193 0.0662 0.1764 1.0
H H4 4 0.0293 0.6941 0.3819 1.0
H H5 4 0.0487 0.0557 0.3911 1.0
H H6 4 0.0699 0.5513 0.0521 1.0
H H7 4 0.0934 0.1882 0.2933 1.0
H H8 4 0.1002 0.0130 0.7305 1.0
H H9 4 0.1030 0.5653 0.3897 1.0
H H10 4 0.1144 0.6797 0.1063 1.0
H H11 4 0.1472 0.6888 0.3242 1.0
H H12 4 0.1918 0.5589 0.2294 1.0
H H13 4 0.2357 0.1777 0.9497 1.0
H H14 4 0.2827 0.1322 0.8489 1.0
H H15 4 0.3000 0.2281 0.3273 1.0
H H16 4 0.3417 0.1931 0.5151 1.0
H H17 4 0.3673 0.0784 0.0221 1.0
H H18 4 0.3783 0.1868 0.1397 1.0
H H19 4 0.3900 0.5750 0.0590 1.0
H H20 4 0.4288 0.2306 0.8388 1.0
H H21 4 0.4318 0.7380 0.4759 1.0
H H22 4 0.4377 0.1609 0.4570 1.0
H H23 4 0.4638 0.1094 0.9638 1.0
H H24 4 0.4747 0.7159 0.8735 1.0
H H25 4 0.4810 0.5480 0.1380 1.0
H H26 4 0.4930 0.6454 0.3500 1.0
C C27 4 0.0076 0.2009 0.2909 1.0
C C28 4 0.0352 0.5739 0.1153 1.0
C C29 4 0.0630 0.6714 0.3182 1.0
C C30 4 0.1063 0.5450 0.2260 1.0
C C31 4 0.3073 0.1661 0.9150 1.0
C C32 4 0.3612 0.2428 0.8790 1.0
C C33 4 0.4452 0.1743 0.0987 1.0
C C34 4 0.4981 0.2497 0.5608 1.0
N N35 4 0.0375 0.6632 0.1086 1.0
N N36 4 0.0584 0.5821 0.3240 1.0
N N37 4 0.4004 0.1236 0.9985 1.0
N N38 4 0.4051 0.2065 0.4799 1.0
Cl Cl39 4 0.0231 0.5995 0.5949 1.0
Cl Cl40 4 0.1691 0.1841 0.5939 1.0
Cl Cl41 4 0.2070 0.6188 0.8970 1.0
Cl Cl42 4 0.2357 0.0685 0.2205 1.0
Cl Cl43 4 0.2985 0.7500 0.6629 1.0
Cl Cl44 4 0.3166 0.5593 0.4755 1.0
Cl Cl45 4 0.4965 0.0744 0.7439 1.0
O O46 4 0.4648 0.5816 0.0841 1.0
]
|
[0.254,0.516,0.302,0.363,0.375,0.282,0.426,0.362,0.362,0.568,0.252,0.552,0.695,0.499,0.454,0.547,0.474,0.431,0.383,0.145,1.0,0.873,0.848,0.711,0.565,0.551,0.55,0.527,0.497,0.467,0.466,0.457,0.426,0.426,0.426,0.418,0.406,0.406,0.391,0.378]
|
COD
|
2018233
|
C14H18Cl2N2S2
|
data_[H72C56S8N8Cl8]
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
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6599]
_cell_length_b [8.5928]
_cell_length_c [14.8979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C7SNCl]
_chemical_formula_sum '[H72 C56 S8 N8 Cl8]'
_cell_volume [1748.6677]
_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 0.0304 0.3411 0.4937 1.0
H H1 8 0.0735 0.4625 0.5648 1.0
H H2 8 0.0782 0.0823 0.6425 1.0
H H3 8 0.1027 0.2324 0.1336 1.0
H H4 8 0.1137 0.2320 0.9686 1.0
H H5 8 0.1576 0.1418 0.7768 1.0
H H6 8 0.1586 0.1180 0.5164 1.0
H H7 8 0.1817 0.2616 0.2718 1.0
H H8 8 0.2202 0.2498 0.9249 1.0
C C9 8 0.0466 0.4521 0.5034 1.0
C C10 8 0.1436 0.1200 0.6418 1.0
C C11 8 0.1680 0.2704 0.1359 1.0
C C12 8 0.1727 0.2988 0.9663 1.0
C C13 8 0.1900 0.1555 0.7210 1.0
C C14 8 0.2147 0.2880 0.2178 1.0
C C15 8 0.2166 0.3082 0.0576 1.0
S S16 8 0.1390 0.4898 0.9233 1.0
N N17 8 0.1904 0.1385 0.5635 1.0
Cl Cl18 8 0.0778 0.0842 0.3911 1.0
]
|
[0.372,0.196,0.467,0.272,0.324,0.402,0.493,0.227,0.382,0.543,0.734,0.868,0.289,0.51,0.297,0.991,0.657,0.299,0.28,0.441,1.0,0.728,0.721,0.617,0.613,0.585,0.56,0.532,0.514,0.435,0.419,0.397,0.38,0.358,0.352,0.322,0.315,0.311,0.306,0.3]
|
COD
|
2228854
|
C21H16CuN4O2S2
|
data_[Cu8H128C168S16N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [21.6256]
_cell_length_b [25.3751]
_cell_length_c [7.1230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CuH16C21S2(N2O)2]
_chemical_formula_sum '[Cu8 H128 C168 S16 N32 O16]'
_cell_volume [3908.7588]
_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
[
Cu Cu0 8 0.2469 0.0373 0.7417 1.0
H H1 8 0.0157 0.6689 0.6214 1.0
H H2 8 0.0178 0.5426 0.7788 1.0
H H3 8 0.0346 0.5287 0.3537 1.0
H H4 8 0.0406 0.1149 0.6150 1.0
H H5 8 0.0541 0.1475 0.1728 1.0
H H6 8 0.0727 0.2282 0.0334 1.0
H H7 8 0.0828 0.0593 0.2465 1.0
H H8 8 0.0857 0.6005 0.5680 1.0
H H9 8 0.1416 0.5293 0.3616 1.0
H H10 8 0.1478 0.1116 0.6285 1.0
H H11 8 0.1688 0.2453 0.8998 1.0
H H12 8 0.1874 0.6179 0.4835 1.0
H H13 8 0.1970 0.6243 0.8926 1.0
H H14 8 0.2048 0.5990 0.0969 1.0
H H15 8 0.2226 0.7042 0.4517 1.0
H H16 8 0.2469 0.1836 0.9135 1.0
C C17 8 0.0261 0.0424 0.7292 1.0
C C18 8 0.0570 0.0004 0.8047 1.0
C C19 8 0.0573 0.6761 0.5868 1.0
C C20 8 0.0606 0.0847 0.6648 1.0
C C21 8 0.0786 0.7276 0.5661 1.0
C C22 8 0.0938 0.1547 0.1220 1.0
C C23 8 0.0989 0.6360 0.5552 1.0
C C24 8 0.1045 0.2024 0.0381 1.0
C C25 8 0.1060 0.6795 0.0371 1.0
C C26 8 0.1208 0.0003 0.8095 1.0
C C27 8 0.1245 0.0825 0.6734 1.0
C C28 8 0.1250 0.0662 0.2184 1.0
C C29 8 0.1398 0.7387 0.5164 1.0
C C30 8 0.1402 0.1162 0.1348 1.0
C C31 8 0.1598 0.6464 0.5049 1.0
C C32 8 0.1616 0.2126 0.9605 1.0
C C33 8 0.1808 0.6974 0.4855 1.0
C C34 8 0.1808 0.5970 0.9787 1.0
C C35 8 0.1908 0.5439 0.8920 1.0
C C36 8 0.1999 0.1273 0.0609 1.0
C C37 8 0.2082 0.1759 0.9700 1.0
S S38 8 0.0378 0.7139 0.0922 1.0
S S39 8 0.1009 0.6110 0.0289 1.0
N N40 8 0.1432 0.5169 0.8352 1.0
N N41 8 0.1543 0.7077 0.0010 1.0
N N42 8 0.1545 0.0406 0.7431 1.0
N N43 8 0.1649 0.0305 0.2573 1.0
O O44 8 0.2467 0.0938 0.0662 1.0
O O45 8 0.2481 0.5291 0.8801 1.0
]
|
[0.119,0.293,0.157,0.562,0.198,0.278,0.471,0.194,0.423,0.428,0.385,0.732,0.543,0.279,0.576,0.31,0.772,0.155,0.209,0.899,1.0,0.298,0.28,0.27,0.261,0.216,0.203,0.195,0.187,0.186,0.18,0.179,0.165,0.16,0.15,0.136,0.128,0.125,0.124,0.124]
|
COD
|
2207743
|
C18H16N2O
|
data_[H64C72N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.1881]
_cell_length_b [12.7130]
_cell_length_c [14.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C18N2O]
_chemical_formula_sum '[H64 C72 N8 O4]'
_cell_volume [1482.2132]
_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 0.0104 0.2648 0.3429 1.0
H H1 4 0.0326 0.9849 0.3577 1.0
H H2 4 0.0483 0.1162 0.9146 1.0
H H3 4 0.0574 0.5984 0.6758 1.0
H H4 4 0.0924 0.9226 0.2092 1.0
H H5 4 0.1280 0.2452 0.6965 1.0
H H6 4 0.1309 0.4240 0.7204 1.0
H H7 4 0.1337 0.0963 0.8177 1.0
H H8 4 0.1671 0.5812 0.0412 1.0
H H9 4 0.1770 0.1634 0.2483 1.0
H H10 4 0.1787 0.7270 0.4372 1.0
H H11 4 0.1860 0.8350 0.5760 1.0
H H12 4 0.2052 0.9617 0.9786 1.0
H H13 4 0.2101 0.7832 0.0030 1.0
H H14 4 0.2110 0.4027 0.4561 1.0
H H15 4 0.2180 0.4464 0.8870 1.0
C C16 4 0.0101 0.4210 0.1626 1.0
C C17 4 0.0255 0.8833 0.2486 1.0
C C18 4 0.0366 0.2880 0.2828 1.0
C C19 4 0.0401 0.9624 0.8748 1.0
C C20 4 0.0413 0.0789 0.8561 1.0
C C21 4 0.0438 0.7435 0.9057 1.0
C C22 4 0.0503 0.6296 0.9205 1.0
C C23 4 0.0595 0.2882 0.6613 1.0
C C24 4 0.0607 0.3958 0.6757 1.0
C C25 4 0.1110 0.3618 0.1040 1.0
C C26 4 0.1357 0.2274 0.2273 1.0
C C27 4 0.1389 0.9184 0.9423 1.0
C C28 4 0.1413 0.8108 0.9573 1.0
C C29 4 0.1504 0.4604 0.9424 1.0
C C30 4 0.1718 0.2653 0.1382 1.0
C C31 4 0.1742 0.3734 0.0100 1.0
C C32 4 0.1809 0.5732 0.9739 1.0
C C33 4 0.2342 0.7139 0.4930 1.0
N N34 4 0.0613 0.0692 0.6111 1.0
N N35 4 0.2346 0.7791 0.5685 1.0
O O36 4 0.0214 0.9638 0.5873 1.0
]
|
[0.24,0.251,0.279,0.474,0.241,0.199,0.37,0.196,0.138,0.289,0.263,0.289,0.287,0.159,0.208,0.521,0.378,0.344,0.253,0.24,1.0,0.425,0.377,0.354,0.351,0.332,0.321,0.264,0.238,0.217,0.199,0.177,0.17,0.167,0.163,0.127,0.126,0.124,0.118,0.113]
|
COD
|
2228474
|
C15H14N4S
|
data_[H56C60S4N16]
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 [P2_1/c]
_cell_length_a [7.8184]
_cell_length_b [11.5159]
_cell_length_c [16.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15SN4]
_chemical_formula_sum '[H56 C60 S4 N16]'
_cell_volume [1412.2058]
_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 0.0450 0.6025 0.6136 1.0
H H1 4 0.0801 0.5080 0.6846 1.0
H H2 4 0.0895 0.5344 0.0734 1.0
H H3 4 0.1413 0.6292 0.2014 1.0
H H4 4 0.1525 0.1605 0.5716 1.0
H H5 4 0.1758 0.6167 0.8135 1.0
H H6 4 0.2520 0.5315 0.3277 1.0
H H7 4 0.3403 0.7096 0.8333 1.0
H H8 4 0.3423 0.0885 0.4425 1.0
H H9 4 0.3484 0.6819 0.7054 1.0
H H10 4 0.3513 0.0847 0.9721 1.0
H H11 4 0.3948 0.0660 0.2895 1.0
H H12 4 0.4534 0.6033 0.0505 1.0
H H13 4 0.4544 0.1986 0.4871 1.0
C C14 4 0.1359 0.0067 0.6244 1.0
C C15 4 0.1398 0.5582 0.6564 1.0
C C16 4 0.1665 0.5502 0.2016 1.0
C C17 4 0.1739 0.1230 0.6232 1.0
C C18 4 0.2323 0.0078 0.7769 1.0
C C19 4 0.2451 0.1859 0.7003 1.0
C C20 4 0.2521 0.5161 0.5381 1.0
C C21 4 0.2594 0.6571 0.7963 1.0
C C22 4 0.2631 0.6402 0.7205 1.0
C C23 4 0.2708 0.1276 0.7781 1.0
C C24 4 0.2899 0.1276 0.1310 1.0
C C25 4 0.2959 0.1943 0.2061 1.0
C C26 4 0.3587 0.1434 0.2846 1.0
C C27 4 0.3700 0.2055 0.3583 1.0
C C28 4 0.4340 0.1435 0.4418 1.0
S S29 4 0.1929 0.6407 0.4848 1.0
N N30 4 0.2352 0.0139 0.1140 1.0
N N31 4 0.3230 0.0801 0.0168 1.0
N N32 4 0.3302 0.1827 0.8558 1.0
N N33 4 0.3457 0.1691 0.0724 1.0
]
|
[0.272,0.254,0.269,0.285,0.296,0.308,0.526,0.565,0.216,0.379,0.345,0.519,0.147,0.276,0.106,0.16,0.586,0.321,0.376,0.253,1.0,0.384,0.377,0.316,0.304,0.266,0.19,0.176,0.153,0.144,0.141,0.135,0.132,0.127,0.122,0.12,0.1,0.099,0.094,0.093]
|
COD
|
2011355
|
C10H18N2O9S
|
data_[H72C40S4N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8970]
_cell_length_b [11.3530]
_cell_length_c [22.1340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C10SN2O9]
_chemical_formula_sum '[H72 C40 S4 N8 O36]'
_cell_volume [1481.8412]
_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 0.0127 0.7892 0.1112 1.0
H H1 4 0.0147 0.8874 0.5317 1.0
H H2 4 0.0315 0.7595 0.6588 1.0
H H3 4 0.0558 0.9641 0.8332 1.0
H H4 4 0.0596 0.5465 0.8169 1.0
H H5 4 0.0731 0.2673 0.7770 1.0
H H6 4 0.0833 0.3264 0.0253 1.0
H H7 4 0.1129 0.0064 0.2127 1.0
H H8 4 0.1240 0.5536 0.6894 1.0
H H9 4 0.1918 0.0594 0.5150 1.0
H H10 4 0.2051 0.3431 0.6415 1.0
H H11 4 0.2065 0.8703 0.3566 1.0
H H12 4 0.2087 0.6984 0.7772 1.0
H H13 4 0.2149 0.3046 0.8329 1.0
H H14 4 0.2218 0.2419 0.4653 1.0
H H15 4 0.2383 0.8030 0.7572 1.0
H H16 4 0.2445 0.3892 0.9803 1.0
H H17 4 0.2491 0.5624 0.8759 1.0
C C18 4 0.0030 0.0415 0.8385 1.0
C C19 4 0.0310 0.7152 0.0921 1.0
C C20 4 0.0710 0.5027 0.0335 1.0
C C21 4 0.0940 0.5556 0.5992 1.0
C C22 4 0.0980 0.0777 0.4824 1.0
C C23 4 0.1180 0.1861 0.4524 1.0
C C24 4 0.1835 0.9004 0.2659 1.0
C C25 4 0.1883 0.1312 0.8241 1.0
C C26 4 0.1960 0.6368 0.1092 1.0
C C27 4 0.2230 0.5284 0.0801 1.0
S S28 4 0.0645 0.1157 0.1087 1.0
N N29 4 0.0929 0.3908 0.9997 1.0
N N30 4 0.1008 0.2507 0.8186 1.0
O O31 4 0.0005 0.6170 0.3279 1.0
O O32 4 0.0278 0.6326 0.5657 1.0
O O33 4 0.0293 0.7182 0.4213 1.0
O O34 4 0.0396 0.5108 0.4202 1.0
O O35 4 0.0880 0.5819 0.8598 1.0
O O36 4 0.0954 0.0063 0.2682 1.0
O O37 4 0.1611 0.7594 0.7857 1.0
O O38 4 0.1655 0.8324 0.2252 1.0
O O39 4 0.1892 0.8920 0.6037 1.0
]
|
[0.34,0.43,0.089,0.089,0.494,0.432,0.353,0.353,0.443,0.443,0.534,0.534,0.314,0.562,0.565,0.536,0.536,0.476,0.858,0.521,1.0,0.712,0.545,0.541,0.537,0.44,0.427,0.426,0.416,0.414,0.393,0.392,0.386,0.362,0.331,0.33,0.327,0.308,0.287,0.274]
|
COD
|
2019912
|
C18H22N6O5S
|
data_[H88C72S4N24O20]
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 [7.8329]
_cell_length_b [15.2433]
_cell_length_c [17.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C18SN6O5]
_chemical_formula_sum '[H88 C72 S4 N24 O20]'
_cell_volume [2069.7789]
_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 0.0012 0.5884 0.0591 1.0
H H1 4 0.0755 0.1891 0.2460 1.0
H H2 4 0.0788 0.6835 0.0639 1.0
H H3 4 0.1262 0.0813 0.9587 1.0
H H4 4 0.1451 0.1090 0.5964 1.0
H H5 4 0.1608 0.5644 0.5886 1.0
H H6 4 0.1679 0.2009 0.6369 1.0
H H7 4 0.1825 0.1152 0.6867 1.0
H H8 4 0.1881 0.6065 0.1086 1.0
H H9 4 0.2451 0.2048 0.3003 1.0
H H10 4 0.2509 0.2470 0.5293 1.0
H H11 4 0.2540 0.6980 0.2843 1.0
H H12 4 0.2783 0.0501 0.3414 1.0
H H13 4 0.2851 0.0835 0.1760 1.0
H H14 4 0.3393 0.0364 0.4306 1.0
H H15 4 0.3658 0.7227 0.0889 1.0
H H16 4 0.3762 0.5482 0.4565 1.0
H H17 4 0.4002 0.5800 0.6842 1.0
H H18 4 0.4013 0.1254 0.9313 1.0
H H19 4 0.4036 0.1869 0.8612 1.0
H H20 4 0.4062 0.6465 0.7463 1.0
H H21 4 0.4721 0.0241 0.3763 1.0
C C22 4 0.0631 0.2205 0.8191 1.0
C C23 4 0.0697 0.1132 0.9160 1.0
C C24 4 0.1059 0.6222 0.0625 1.0
C C25 4 0.1620 0.1718 0.8830 1.0
C C26 4 0.1854 0.6423 0.6760 1.0
C C27 4 0.2062 0.1410 0.6405 1.0
C C28 4 0.2811 0.6256 0.3734 1.0
C C29 4 0.3290 0.6480 0.9928 1.0
C C30 4 0.3529 0.0165 0.3808 1.0
C C31 4 0.3568 0.1803 0.9075 1.0
C C32 4 0.3569 0.2229 0.5241 1.0
C C33 4 0.3924 0.0950 0.1634 1.0
C C34 4 0.3982 0.6269 0.9289 1.0
C C35 4 0.4135 0.7080 0.0467 1.0
C C36 4 0.4308 0.2462 0.4623 1.0
C C37 4 0.4332 0.0562 0.0988 1.0
C C38 4 0.4428 0.1630 0.5782 1.0
C C39 4 0.4886 0.6517 0.2897 1.0
S S40 4 0.0835 0.6398 0.3941 1.0
N N41 4 0.1035 0.5998 0.6118 1.0
N N42 4 0.1074 0.7047 0.7089 1.0
N N43 4 0.1365 0.2172 0.2844 1.0
N N44 4 0.3284 0.6635 0.3121 1.0
N N45 4 0.3500 0.6203 0.7057 1.0
N N46 4 0.4023 0.5730 0.4168 1.0
O O47 4 0.1786 0.6049 0.9978 1.0
O O48 4 0.3074 0.5734 0.8720 1.0
O O49 4 0.3350 0.0047 0.0524 1.0
O O50 4 0.3845 0.1378 0.6425 1.0
O O51 4 0.4893 0.1914 0.2685 1.0
]
|
[0.259,0.268,0.259,0.246,0.527,0.351,0.305,0.225,0.273,0.233,0.515,0.228,0.347,0.441,0.354,0.128,0.58,0.386,0.271,0.302,1.0,0.875,0.75,0.706,0.601,0.523,0.498,0.493,0.484,0.445,0.43,0.422,0.4,0.397,0.389,0.372,0.36,0.359,0.355,0.318]
|
COD
|
2017096
|
C8H14B2F8N2
|
data_[B4H28C16N4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3240]
_cell_length_b [6.2281]
_cell_length_c [13.5215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH7C4NF4]
_chemical_formula_sum '[B4 H28 C16 N4 F16]'
_cell_volume [679.9970]
_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 0.2145 0.1898 0.2417 1.0
H H1 4 0.0859 0.7252 0.1548 1.0
H H2 4 0.1694 0.0546 0.4246 1.0
H H3 4 0.2213 0.5228 0.4962 1.0
H H4 4 0.2956 0.6931 0.4450 1.0
H H5 4 0.3421 0.7247 0.6699 1.0
H H6 4 0.4012 0.5995 0.1112 1.0
H H7 4 0.4175 0.5460 0.5512 1.0
C C8 4 0.0510 0.6324 0.0911 1.0
C C9 4 0.0995 0.0319 0.4561 1.0
C C10 4 0.3120 0.6238 0.5150 1.0
C C11 4 0.3147 0.7074 0.0963 1.0
N N12 4 0.1489 0.5985 0.0463 1.0
F F13 4 0.1132 0.1204 0.1307 1.0
F F14 4 0.1179 0.2041 0.7772 1.0
F F15 4 0.2903 0.0119 0.3125 1.0
F F16 4 0.3313 0.1739 0.7440 1.0
]
|
[0.218,0.337,0.369,0.497,0.362,0.179,0.343,0.988,0.318,0.457,0.738,0.404,0.179,0.457,0.757,0.627,0.271,0.271,0.494,0.362,1.0,0.744,0.696,0.622,0.532,0.466,0.427,0.391,0.39,0.386,0.33,0.328,0.312,0.28,0.257,0.255,0.253,0.251,0.248,0.247]
|
COD
|
2219256
|
C12H7NO5
|
data_[H28C48N4O20]
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 [12.1290]
_cell_length_b [5.1385]
_cell_length_c [18.9114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12NO5]
_chemical_formula_sum '[H28 C48 N4 O20]'
_cell_volume [1031.5814]
_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 0.0843 0.7379 0.1057 1.0
H H1 4 0.0866 0.1526 0.7404 1.0
H H2 4 0.1223 0.5564 0.8515 1.0
H H3 4 0.1893 0.0066 0.2183 1.0
H H4 4 0.3845 0.2434 0.6449 1.0
H H5 4 0.4482 0.6742 0.8691 1.0
H H6 4 0.4825 0.1847 0.0464 1.0
C C7 4 0.0435 0.2458 0.1943 1.0
C C8 4 0.0436 0.6217 0.6141 1.0
C C9 4 0.0804 0.0636 0.9395 1.0
C C10 4 0.0809 0.6953 0.8600 1.0
C C11 4 0.1052 0.0386 0.1813 1.0
C C12 4 0.1402 0.6471 0.4271 1.0
C C13 4 0.1705 0.1944 0.0157 1.0
C C14 4 0.2703 0.6603 0.4947 1.0
C C15 4 0.3981 0.1091 0.1172 1.0
C C16 4 0.4043 0.0628 0.8617 1.0
C C17 4 0.4423 0.6266 0.6735 1.0
C C18 4 0.4902 0.6667 0.3965 1.0
N N19 4 0.2820 0.0485 0.0450 1.0
O O20 4 0.1587 0.1133 0.5482 1.0
O O21 4 0.3160 0.1302 0.8676 1.0
O O22 4 0.3556 0.6875 0.0094 1.0
O O23 4 0.3900 0.7349 0.7043 1.0
O O24 4 0.4431 0.2101 0.8155 1.0
]
|
[0.407,0.42,0.467,0.11,0.388,0.379,0.459,0.444,0.555,0.379,0.617,0.266,0.475,0.36,0.606,0.597,0.404,0.864,0.165,0.21,1.0,0.857,0.787,0.776,0.597,0.569,0.524,0.478,0.406,0.384,0.378,0.348,0.341,0.34,0.323,0.291,0.287,0.286,0.259,0.251]
|
COD
|
2213877
|
C27H35ClO5
|
data_[H70C54Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5000]
_cell_length_b [11.3153]
_cell_length_c [16.4559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H35C27ClO5]
_chemical_formula_sum '[H70 C54 Cl2 O10]'
_cell_volume [1210.2279]
_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 0.0276 0.8624 0.6617 1.0
H H1 2 0.0351 0.8030 0.9906 1.0
H H2 2 0.0370 0.5679 0.9008 1.0
H H3 2 0.0711 0.0169 0.5620 1.0
H H4 2 0.0791 0.4391 0.8645 1.0
H H5 2 0.0899 0.0123 0.9382 1.0
H H6 2 0.0909 0.6067 0.0508 1.0
H H7 2 0.1214 0.9626 0.0824 1.0
H H8 2 0.1228 0.4966 0.1107 1.0
H H9 2 0.1314 0.6369 0.5928 1.0
H H10 2 0.1399 0.9444 0.3405 1.0
H H11 2 0.1571 0.2070 0.5379 1.0
H H12 2 0.1654 0.1824 0.2380 1.0
H H13 2 0.1727 0.2718 0.9628 1.0
H H14 2 0.1792 0.2989 0.0582 1.0
H H15 2 0.1930 0.4311 0.5355 1.0
H H16 2 0.2108 0.6547 0.5020 1.0
H H17 2 0.2125 0.8100 0.3507 1.0
H H18 2 0.2357 0.3837 0.6680 1.0
H H19 2 0.2609 0.9040 0.4211 1.0
H H20 2 0.2673 0.5430 0.3047 1.0
H H21 2 0.3091 0.7308 0.5746 1.0
H H22 2 0.3242 0.6378 0.9240 1.0
H H23 2 0.3261 0.9158 0.2050 1.0
H H24 2 0.3715 0.8541 0.8749 1.0
H H25 2 0.3728 0.4194 0.3277 1.0
H H26 2 0.3778 0.5766 0.6990 1.0
H H27 2 0.4034 0.5313 0.3860 1.0
H H28 2 0.4240 0.3936 0.5123 1.0
H H29 2 0.4273 0.4096 0.7948 1.0
H H30 2 0.4390 0.0990 0.0744 1.0
H H31 2 0.4548 0.6448 0.0070 1.0
H H32 2 0.4672 0.0758 0.4624 1.0
H H33 2 0.4746 0.5245 0.1603 1.0
H H34 2 0.4855 0.7124 0.3928 1.0
C C35 2 0.0240 0.4828 0.9108 1.0
C C36 2 0.0596 0.5230 0.0594 1.0
C C37 2 0.1127 0.3193 0.0063 1.0
C C38 2 0.1334 0.8938 0.6957 1.0
C C39 2 0.1458 0.4496 0.9886 1.0
C C40 2 0.1612 0.0560 0.5991 1.0
C C41 2 0.1830 0.8330 0.7712 1.0
C C42 2 0.2190 0.1669 0.5826 1.0
C C43 2 0.2308 0.9927 0.6717 1.0
C C44 2 0.2481 0.8926 0.3622 1.0
C C45 2 0.2518 0.6537 0.5595 1.0
C C46 2 0.3295 0.1397 0.3213 1.0
C C47 2 0.3381 0.4307 0.5545 1.0
C C48 2 0.3393 0.8887 0.8237 1.0
C C49 2 0.3598 0.3645 0.6352 1.0
C C50 2 0.3712 0.4758 0.9766 1.0
C C51 2 0.3795 0.2297 0.6332 1.0
C C52 2 0.3888 0.5055 0.3294 1.0
C C53 2 0.3948 0.1794 0.7202 1.0
C C54 2 0.4135 0.5584 0.5734 1.0
C C55 2 0.4169 0.0415 0.7183 1.0
C C56 2 0.4332 0.6001 0.9566 1.0
C C57 2 0.4374 0.9870 0.8010 1.0
C C58 2 0.4376 0.7476 0.2303 1.0
C C59 2 0.4479 0.8818 0.2332 1.0
C C60 2 0.4534 0.9227 0.3220 1.0
C C61 2 0.4939 0.5545 0.6627 1.0
Cl Cl62 2 0.1580 0.2094 0.7741 1.0
O O63 2 0.0950 0.7425 0.7922 1.0
O O64 2 0.2583 0.1318 0.2455 1.0
O O65 2 0.2612 0.2072 0.3710 1.0
O O66 2 0.3017 0.6966 0.1937 1.0
O O67 2 0.4991 0.8998 0.0167 1.0
]
|
[0.211,0.311,0.179,0.301,0.447,0.25,0.447,0.422,0.151,0.25,0.351,0.353,0.422,0.351,0.432,0.211,0.432,0.322,0.404,0.353,1.0,0.958,0.692,0.63,0.549,0.51,0.51,0.506,0.482,0.478,0.452,0.446,0.445,0.423,0.391,0.367,0.366,0.355,0.336,0.32]
|
COD
|
2210614
|
C6H14Cl2N2OPt
|
data_[H112Pt8C48N16Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
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 [16.3650]
_cell_length_b [12.5840]
_cell_length_c [10.7750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14PtC6N2Cl2O]
_chemical_formula_sum '[H112 Pt8 C48 N16 Cl16 O8]'
_cell_volume [2050.6708]
_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 0.0043 0.3905 0.4201 1.0
H H1 8 0.0122 0.4121 0.5675 1.0
H H2 8 0.0269 0.0876 0.3838 1.0
H H3 8 0.0340 0.1075 0.5315 1.0
H H4 8 0.0477 0.2459 0.9251 1.0
H H5 8 0.0990 0.2447 0.3833 1.0
H H6 8 0.1014 0.3269 0.7454 1.0
H H7 8 0.1052 0.2073 0.7066 1.0
H H8 8 0.1134 0.3131 0.0444 1.0
H H9 8 0.1578 0.1789 0.5091 1.0
H H10 8 0.1840 0.1266 0.2206 1.0
H H11 8 0.2363 0.2666 0.8721 1.0
H H12 8 0.2498 0.2196 0.7460 1.0
H H13 8 0.2500 0.0728 0.1937 1.0
Pt Pt14 8 0.2010 0.4185 0.5614 1.0
C C15 8 0.0149 0.3572 0.5060 1.0
C C16 8 0.0267 0.1420 0.4474 1.0
C C17 8 0.0564 0.2777 0.0113 1.0
C C18 8 0.1027 0.2179 0.4697 1.0
C C19 8 0.1286 0.2777 0.7034 1.0
C C20 8 0.2232 0.2773 0.7773 1.0
N N21 8 0.1049 0.3097 0.5582 1.0
N N22 8 0.2402 0.1211 0.2428 1.0
Cl Cl23 8 0.1319 0.4557 0.3358 1.0
Cl Cl24 8 0.1872 0.0375 0.9155 1.0
O O25 8 0.0557 0.1973 0.1028 1.0
]
|
[0.66,0.519,0.432,0.972,0.395,0.37,0.331,0.198,0.204,0.706,0.423,0.722,0.858,0.288,0.342,0.498,0.634,0.529,0.716,0.916,1.0,0.971,0.894,0.808,0.713,0.693,0.683,0.674,0.671,0.645,0.638,0.638,0.605,0.597,0.543,0.534,0.532,0.532,0.527,0.507]
|
COD
|
2108277
|
C12H12FN
|
data_[H48C48N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0226]
_cell_length_b [7.8459]
_cell_length_c [20.1968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C12NF]
_chemical_formula_sum '[H48 C48 N4 F4]'
_cell_volume [954.3537]
_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 0.0242 0.4495 0.2499 0.444
H H1 4 0.0339 0.7247 0.3244 0.444
H H2 4 0.0500 0.4522 0.2533 0.556
H H3 4 0.0858 0.3411 0.5560 1.0
H H4 4 0.1084 0.2993 0.4192 1.0
H H5 4 0.1149 0.0750 0.2964 0.444
H H6 4 0.1151 0.2990 0.2048 0.556
H H7 4 0.1407 0.4991 0.6774 1.0
H H8 4 0.1568 0.1154 0.9142 1.0
H H9 4 0.1627 0.6328 0.8284 1.0
H H10 4 0.1733 0.7320 0.3990 1.0
H H11 4 0.1804 0.6508 0.1843 1.0
H H12 4 0.2245 0.1669 0.7938 0.556
H H13 4 0.2325 0.1248 0.0531 1.0
H H14 4 0.2339 0.1984 0.8000 0.444
H H15 4 0.2487 0.9721 0.8161 0.556
C C16 4 0.0018 0.9818 0.5030 1.0
C C17 4 0.0116 0.9769 0.2968 0.444
C C18 4 0.0182 0.9483 0.4333 1.0
C C19 4 0.0534 0.4159 0.2064 0.556
C C20 4 0.0668 0.0003 0.6181 1.0
C C21 4 0.1245 0.5957 0.8717 1.0
C C22 4 0.1315 0.8261 0.3265 0.444
C C23 4 0.1358 0.9408 0.5577 1.0
C C24 4 0.1599 0.5245 0.0959 1.0
C C25 4 0.1855 0.9128 0.3206 0.556
C C26 4 0.1933 0.5793 0.9873 1.0
C C27 4 0.1957 0.8567 0.3955 1.0
C C28 4 0.2028 0.5325 0.1687 1.0
C C29 4 0.2407 0.3636 0.4249 1.0
N N30 4 0.2099 0.3970 0.5484 1.0
F F31 4 0.1922 0.9655 0.6727 1.0
]
|
[0.252,0.305,0.305,0.212,0.212,0.317,0.317,0.329,0.395,0.195,0.513,0.513,0.552,0.552,0.228,0.228,0.419,0.419,0.51,0.478,1.0,0.448,0.443,0.415,0.412,0.167,0.164,0.151,0.122,0.106,0.097,0.096,0.08,0.08,0.078,0.078,0.076,0.075,0.074,0.066]
|
COD
|
2231888
|
C10H7NO
|
data_[H56C80N8O8]
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 [7.0639]
_cell_length_b [21.5640]
_cell_length_c [10.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10NO]
_chemical_formula_sum '[H56 C80 N8 O8]'
_cell_volume [1550.8418]
_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 0.0113 0.6031 0.7987 1.0
H H1 4 0.0807 0.6065 0.3265 1.0
H H2 4 0.0926 0.7078 0.1786 1.0
H H3 4 0.1070 0.0789 0.3863 1.0
H H4 4 0.1440 0.6877 0.6430 1.0
H H5 4 0.1571 0.5254 0.9482 1.0
H H6 4 0.1950 0.2059 0.1823 1.0
H H7 4 0.2150 0.1335 0.9319 1.0
H H8 4 0.2575 0.6310 0.1076 1.0
H H9 4 0.2856 0.1339 0.6179 1.0
H H10 4 0.3568 0.6589 0.5320 1.0
H H11 4 0.4087 0.1017 0.1427 1.0
H H12 4 0.4698 0.5587 0.7534 1.0
H H13 4 0.4989 0.1013 0.5087 1.0
C C14 4 0.0093 0.0609 0.7277 1.0
C C15 4 0.0479 0.0476 0.3232 1.0
C C16 4 0.0639 0.5640 0.3024 1.0
C C17 4 0.0768 0.5149 0.8606 1.0
C C18 4 0.1294 0.0457 0.8586 1.0
C C19 4 0.1547 0.5176 0.3966 1.0
C C20 4 0.1817 0.7188 0.1337 1.0
C C21 4 0.2075 0.2495 0.1755 1.0
C C22 4 0.2117 0.7187 0.6119 1.0
C C23 4 0.2274 0.0906 0.9539 1.0
C C24 4 0.2784 0.6733 0.0913 1.0
C C25 4 0.3378 0.7015 0.5464 1.0
C C26 4 0.3396 0.2273 0.6049 1.0
C C27 4 0.3397 0.0722 0.0776 1.0
C C28 4 0.3516 0.0084 0.1073 1.0
C C29 4 0.3584 0.1632 0.5865 1.0
C C30 4 0.4098 0.6889 0.0229 1.0
C C31 4 0.4395 0.7475 0.5003 1.0
C C32 4 0.4671 0.5151 0.7405 1.0
C C33 4 0.4835 0.1442 0.5226 1.0
N N34 4 0.2650 0.5358 0.5216 1.0
N N35 4 0.4342 0.2289 0.0637 1.0
O O36 4 0.1155 0.2179 0.7247 1.0
O O37 4 0.4422 0.5167 0.1663 1.0
]
|
[0.201,0.294,0.391,0.403,0.246,0.284,0.606,0.704,0.406,0.295,0.41,0.678,0.214,0.396,0.209,0.202,0.584,0.298,0.418,0.272,1.0,0.938,0.789,0.751,0.54,0.224,0.186,0.167,0.139,0.129,0.11,0.108,0.102,0.097,0.09,0.08,0.079,0.077,0.075,0.071]
|
COD
|
2104010
|
C30H22N4O8
|
data_[H22C30N4O8]
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 [7.3561]
_cell_length_b [9.5856]
_cell_length_c [10.1478]
_cell_angle_alpha [65.2030]
_cell_angle_beta [72.6990]
_cell_angle_gamma [77.0990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C15(NO2)2]
_chemical_formula_sum '[H22 C30 N4 O8]'
_cell_volume [616.1633]
_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 0.0339 0.4057 0.7418 1.0
H H1 2 0.0579 0.2542 0.0043 1.0
H H2 2 0.1036 0.1303 0.2089 1.0
H H3 2 0.1538 0.9598 0.4610 1.0
H H4 2 0.1545 0.4613 0.0721 1.0
H H5 2 0.1768 0.3275 0.4988 1.0
H H6 2 0.3100 0.6951 0.5254 1.0
H H7 2 0.3382 0.0512 0.6075 1.0
H H8 2 0.3814 0.8852 0.8590 1.0
H H9 2 0.3948 0.7518 0.0671 1.0
H H10 2 0.4251 0.5982 0.3273 1.0
C C11 2 0.1081 0.2889 0.7740 1.0
C C12 2 0.1247 0.2034 0.9207 1.0
C C13 2 0.1754 0.0132 0.2276 1.0
C C14 2 0.1994 0.9187 0.3701 1.0
C C15 2 0.2235 0.0537 0.9577 1.0
C C16 2 0.2450 0.9565 0.1128 1.0
C C17 2 0.2751 0.6185 0.7743 1.0
C C18 2 0.2778 0.0908 0.6994 1.0
C C19 2 0.3019 0.9982 0.8426 1.0
C C20 2 0.3056 0.4792 0.0406 1.0
C C21 2 0.3260 0.3211 0.3073 1.0
C C22 2 0.3366 0.8050 0.1491 1.0
C C23 2 0.3550 0.7166 0.2941 1.0
C C24 2 0.3913 0.5595 0.8914 1.0
C C25 2 0.4133 0.4191 0.1490 1.0
N N26 2 0.1821 0.2337 0.6649 1.0
N N27 2 0.2853 0.7738 0.4018 1.0
O O28 2 0.1041 0.6678 0.8041 1.0
O O29 2 0.1971 0.3963 0.3821 1.0
O O30 2 0.3705 0.6089 0.6493 1.0
O O31 2 0.3751 0.1823 0.3563 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2205393
|
C28H24N4O4S2
|
data_[H96C112S8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8010]
_cell_length_b [14.2790]
_cell_length_c [18.8142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14S(NO)2]
_chemical_formula_sum '[H96 C112 S8 N16 O16]'
_cell_volume [2713.5248]
_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 0.0091 0.7098 0.5085 1.0
H H1 4 0.0369 0.0871 0.4181 1.0
H H2 4 0.0528 0.7452 0.1306 1.0
H H3 4 0.0789 0.2027 0.8044 1.0
H H4 4 0.0798 0.5242 0.7475 1.0
H H5 4 0.0802 0.2202 0.6346 1.0
H H6 4 0.1387 0.6765 0.9071 1.0
H H7 4 0.1604 0.1066 0.2080 1.0
H H8 4 0.1630 0.1107 0.0513 1.0
H H9 4 0.1845 0.5454 0.1247 1.0
H H10 4 0.1976 0.6616 0.7703 1.0
H H11 4 0.2140 0.6198 0.4813 1.0
H H12 4 0.2608 0.0554 0.4391 1.0
H H13 4 0.2952 0.0538 0.9862 1.0
H H14 4 0.2973 0.5278 0.9973 1.0
H H15 4 0.2993 0.5424 0.9151 1.0
H H16 4 0.3062 0.7080 0.5893 1.0
H H17 4 0.3612 0.1006 0.1899 1.0
H H18 4 0.3970 0.6697 0.7522 1.0
H H19 4 0.4029 0.1879 0.3444 1.0
H H20 4 0.4295 0.1895 0.4922 1.0
H H21 4 0.4582 0.6827 0.1643 1.0
H H22 4 0.4795 0.7239 0.3980 1.0
H H23 4 0.4989 0.6067 0.1165 1.0
C C24 4 0.0135 0.0245 0.4075 1.0
C C25 4 0.0177 0.2147 0.8930 1.0
C C26 4 0.0437 0.1877 0.9654 1.0
C C27 4 0.0572 0.1576 0.6239 1.0
C C28 4 0.0741 0.6312 0.9012 1.0
C C29 4 0.0957 0.1829 0.8540 1.0
C C30 4 0.1113 0.5407 0.9174 1.0
C C31 4 0.1197 0.0000 0.6180 1.0
C C32 4 0.1462 0.1284 0.0012 1.0
C C33 4 0.1537 0.0916 0.6330 1.0
C C34 4 0.1608 0.5270 0.7405 1.0
C C35 4 0.1987 0.1217 0.8880 1.0
C C36 4 0.2086 0.0512 0.2168 1.0
C C37 4 0.2254 0.0944 0.9623 1.0
C C38 4 0.2308 0.6091 0.7539 1.0
C C39 4 0.2554 0.5112 0.9447 1.0
C C40 4 0.2781 0.0874 0.8440 1.0
C C41 4 0.2855 0.6588 0.4863 1.0
C C42 4 0.3283 0.0476 0.2059 1.0
C C43 4 0.3370 0.6645 0.4287 1.0
C C44 4 0.3413 0.7116 0.5508 1.0
C C45 4 0.3496 0.6139 0.7432 1.0
C C46 4 0.3990 0.5352 0.7188 1.0
C C47 4 0.4441 0.7207 0.4364 1.0
C C48 4 0.4473 0.7309 0.0602 1.0
C C49 4 0.4768 0.0384 0.7971 1.0
C C50 4 0.4944 0.1716 0.3695 1.0
C C51 4 0.4978 0.7277 0.0022 1.0
S S52 4 0.2627 0.6014 0.3451 1.0
S S53 4 0.3209 0.1242 0.6635 1.0
N N54 4 0.2957 0.1391 0.7938 1.0
N N55 4 0.3442 0.0010 0.8634 1.0
N N56 4 0.3727 0.0962 0.7557 1.0
N N57 4 0.4722 0.5047 0.3560 1.0
O O58 4 0.1302 0.5789 0.3368 1.0
O O59 4 0.2905 0.6473 0.2855 1.0
O O60 4 0.3280 0.2230 0.6573 1.0
O O61 4 0.3916 0.0644 0.6311 1.0
]
|
[0.272,0.213,0.244,0.29,0.2,0.258,0.34,0.116,0.172,0.177,0.337,0.233,0.149,0.236,0.195,0.232,0.306,0.495,0.221,0.267,1.0,0.788,0.761,0.693,0.679,0.609,0.557,0.511,0.477,0.411,0.389,0.38,0.354,0.354,0.347,0.33,0.302,0.288,0.276,0.27]
|
COD
|
2015974
|
C14H12O8SZn
|
data_[Zn2H24C28S2O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.3070]
_cell_length_b [5.0336]
_cell_length_c [12.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ZnH12C14SO8]
_chemical_formula_sum '[Zn2 H24 C28 S2 O16]'
_cell_volume [727.9540]
_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 0.5000 0.0654 0.2500 1.0
H H1 4 0.0403 0.1822 0.4616 1.0
H H2 4 0.1809 0.4683 0.5872 1.0
H H3 4 0.2025 0.0616 0.2542 1.0
H H4 4 0.3417 0.3553 0.3784 1.0
H H5 4 0.4124 0.3601 0.7709 1.0
H H6 4 0.4431 0.1668 0.8851 1.0
C C7 4 0.1009 0.2172 0.4452 1.0
C C8 4 0.1082 0.0973 0.3463 1.0
C C9 4 0.1845 0.3894 0.5196 1.0
C C10 4 0.1979 0.1452 0.3202 1.0
C C11 4 0.2736 0.4439 0.4928 1.0
C C12 4 0.2809 0.3207 0.3947 1.0
C C13 4 0.3617 0.3636 0.0706 1.0
S S14 2 0.0000 0.1192 0.7500 1.0
O O15 4 0.0409 0.2624 0.6753 1.0
O O16 4 0.3726 0.3210 0.1799 1.0
O O17 4 0.4241 0.2490 0.0340 1.0
O O18 4 0.4340 0.2093 0.8160 1.0
]
|
[0.424,0.221,0.925,0.656,0.407,0.992,0.626,0.421,0.396,0.628,0.861,0.245,0.332,0.524,0.878,0.431,0.56,0.657,0.856,0.615,1.0,0.789,0.749,0.679,0.667,0.52,0.487,0.48,0.445,0.36,0.315,0.313,0.312,0.302,0.301,0.294,0.28,0.28,0.27,0.251]
|
COD
|
2018999
|
C13H11N5O3
|
data_[H88C104N40O24]
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 [17.5100]
_cell_length_b [10.5421]
_cell_length_c [14.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C13N5O3]
_chemical_formula_sum '[H88 C104 N40 O24]'
_cell_volume [2628.6869]
_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 0.0437 0.0314 0.1822 1.0
H H1 8 0.0443 0.1796 0.5063 1.0
H H2 8 0.0453 0.4995 0.8470 1.0
H H3 8 0.0805 0.4912 0.1349 1.0
H H4 8 0.0985 0.1695 0.7316 1.0
H H5 8 0.1958 0.0526 0.5469 1.0
H H6 8 0.2015 0.4953 0.0939 1.0
H H7 8 0.2021 0.3071 0.8323 1.0
H H8 8 0.2259 0.4652 0.9322 1.0
H H9 8 0.2333 0.0100 0.1484 1.0
H H10 8 0.2434 0.1960 0.3602 1.0
C C11 8 0.0268 0.2477 0.5367 1.0
C C12 8 0.0281 0.4318 0.8781 1.0
C C13 8 0.0476 0.4371 0.6112 1.0
C C14 8 0.0496 0.2428 0.9534 1.0
C C15 8 0.0947 0.0232 0.2283 1.0
C C16 8 0.0983 0.1234 0.9846 1.0
C C17 8 0.1277 0.0953 0.7574 1.0
C C18 8 0.1388 0.1292 0.2689 1.0
C C19 8 0.2032 0.1070 0.8242 1.0
C C20 8 0.2145 0.1214 0.3345 1.0
C C21 8 0.2230 0.0224 0.0808 1.0
C C22 8 0.2338 0.2343 0.8561 1.0
C C23 8 0.2466 0.0027 0.3617 1.0
N N24 8 0.0763 0.3454 0.5687 1.0
N N25 8 0.0779 0.3342 0.9102 1.0
N N26 8 0.1038 0.2554 0.2412 1.0
N N27 8 0.1724 0.1337 0.0501 1.0
N N28 8 0.1967 0.2536 0.0838 1.0
O O29 8 0.0404 0.2624 0.1773 1.0
O O30 8 0.0706 0.0209 0.9517 1.0
O O31 8 0.1395 0.3485 0.2838 1.0
]
|
[0.576,0.697,0.28,0.427,0.303,0.562,0.956,0.36,0.694,0.482,0.495,0.512,0.684,0.973,0.225,0.571,0.824,0.735,0.953,0.294,1.0,0.188,0.122,0.108,0.104,0.1,0.097,0.095,0.086,0.079,0.06,0.057,0.057,0.056,0.054,0.054,0.047,0.042,0.04,0.04]
|
COD
|
2224283
|
C13H22O4
|
data_[H44C26O8]
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 [5.4540]
_cell_length_b [9.9080]
_cell_length_c [12.4420]
_cell_angle_alpha [93.2900]
_cell_angle_beta [94.9500]
_cell_angle_gamma [102.9400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C13O4]
_chemical_formula_sum '[H44 C26 O8]'
_cell_volume [650.7851]
_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 0.0281 0.3703 0.0282 1.0
H H1 2 0.0419 0.1844 0.3323 1.0
H H2 2 0.0454 0.1086 0.8629 1.0
H H3 2 0.0915 0.8735 0.7863 1.0
H H4 2 0.0973 0.0623 0.6788 1.0
H H5 2 0.2032 0.9841 0.3496 1.0
H H6 2 0.2041 0.4757 0.4438 1.0
H H7 2 0.2046 0.4718 0.3150 1.0
H H8 2 0.2064 0.1083 0.0598 1.0
H H9 2 0.2450 0.5556 0.7526 1.0
H H10 2 0.2701 0.7084 0.5503 1.0
H H11 2 0.2783 0.2898 0.7425 1.0
H H12 2 0.2807 0.8451 0.4866 1.0
H H13 2 0.2821 0.2905 0.1947 1.0
H H14 2 0.2912 0.6585 0.0981 1.0
H H15 2 0.3609 0.4853 0.8524 1.0
H H16 2 0.3609 0.9071 0.0796 1.0
H H17 2 0.4443 0.2117 0.2720 1.0
H H18 2 0.4603 0.5363 0.3915 1.0
H H19 2 0.4850 0.2278 0.5085 1.0
H H20 2 0.4893 0.9639 0.1990 1.0
H H21 2 0.4948 0.8461 0.9067 1.0
C C22 2 0.0579 0.1289 0.2656 1.0
C C23 2 0.0632 0.9811 0.2926 1.0
C C24 2 0.0969 0.7427 0.2149 1.0
C C25 2 0.0990 0.8931 0.1929 1.0
C C26 2 0.1115 0.6489 0.1137 1.0
C C27 2 0.1367 0.3388 0.7357 1.0
C C28 2 0.2089 0.4794 0.8011 1.0
C C29 2 0.2146 0.6667 0.3849 1.0
C C30 2 0.2763 0.5252 0.3837 1.0
C C31 2 0.2972 0.1980 0.2167 1.0
C C32 2 0.3303 0.7560 0.4873 1.0
C C33 2 0.3412 0.1106 0.1190 1.0
C C34 2 0.3424 0.9624 0.1460 1.0
O O35 2 0.0063 0.5112 0.1409 1.0
O O36 2 0.0310 0.3160 0.9742 1.0
O O37 2 0.0523 0.3447 0.6250 1.0
O O38 2 0.3031 0.7374 0.2929 1.0
]
|
[0.256,0.397,0.211,0.159,0.428,0.203,0.409,0.408,0.416,0.473,0.191,0.514,0.838,0.441,0.382,0.237,0.255,0.416,0.355,0.255,1.0,0.789,0.783,0.773,0.682,0.614,0.544,0.497,0.477,0.446,0.444,0.438,0.421,0.418,0.391,0.38,0.377,0.35,0.338,0.33]
|
COD
|
2018963
|
C8H12Br4
|
data_[H24C16Br8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4100]
_cell_length_b [9.7420]
_cell_length_c [9.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2Br]
_chemical_formula_sum '[H24 C16 Br8]'
_cell_volume [583.4423]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0054 0.6694 0.4193 1.0
H H1 4 0.0498 0.0685 0.7551 1.0
H H2 4 0.1885 0.5663 0.2917 1.0
H H3 4 0.2036 0.6671 0.7305 1.0
H H4 4 0.2577 0.0653 0.0601 1.0
H H5 4 0.3835 0.5557 0.8138 1.0
C C6 4 0.0117 0.5676 0.4086 1.0
C C7 4 0.0510 0.5325 0.2675 1.0
C C8 4 0.1687 0.5039 0.5759 1.0
C C9 4 0.2952 0.6053 0.7099 1.0
Br Br10 4 0.1570 0.1146 0.4399 1.0
Br Br11 4 0.4665 0.7139 0.6421 1.0
]
|
[0.325,0.285,0.456,0.236,0.256,0.539,0.352,0.537,0.539,0.341,0.568,0.816,0.626,0.826,0.642,0.691,0.402,0.647,0.658,0.618,1.0,0.836,0.698,0.639,0.636,0.633,0.58,0.559,0.542,0.503,0.466,0.463,0.458,0.436,0.426,0.417,0.404,0.367,0.352,0.343]
|
COD
|
1542917
|
C16H26CaN4O6S2
|
data_[Ca4H104C64S8N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3535]
_cell_length_b [13.8812]
_cell_length_c [16.9106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaH26C16S2(N2O3)2]
_chemical_formula_sum '[Ca4 H104 C64 S8 N16 O24]'
_cell_volume [2195.6352]
_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
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0340 0.1351 0.7930 1.0
H H2 8 0.0470 0.5619 0.9100 1.0
H H3 8 0.0596 0.5805 0.3520 1.0
H H4 8 0.0689 0.1428 0.5985 1.0
H H5 8 0.0852 0.0636 0.5330 1.0
H H6 8 0.0863 0.2247 0.7447 1.0
H H7 8 0.1043 0.0277 0.6967 1.0
H H8 8 0.1913 0.5699 0.3686 1.0
H H9 8 0.2180 0.6418 0.7948 1.0
H H10 8 0.2235 0.7448 0.8328 1.0
H H11 8 0.2241 0.1551 0.8811 1.0
H H12 8 0.2365 0.0295 0.6396 1.0
H H13 8 0.2416 0.7447 0.5117 1.0
C C14 8 0.0167 0.6425 0.1673 1.0
C C15 8 0.0531 0.0762 0.5860 1.0
C C16 8 0.0801 0.1974 0.7974 1.0
C C17 8 0.0885 0.7159 0.5912 1.0
C C18 8 0.1357 0.0137 0.6432 1.0
C C19 8 0.1870 0.7276 0.0517 1.0
C C20 8 0.2073 0.6311 0.0694 1.0
C C21 8 0.2292 0.1835 0.8294 1.0
S S22 8 0.0975 0.0893 0.2675 1.0
N N23 8 0.0094 0.7389 0.1526 1.0
N N24 8 0.1162 0.5903 0.1272 1.0
O O25 8 0.0642 0.6285 0.5788 1.0
O O26 8 0.1128 0.5674 0.3869 1.0
O O27 8 0.2032 0.0766 0.0374 1.0
]
|
[0.256,0.291,0.172,0.458,0.211,0.37,0.384,0.216,0.563,0.498,0.284,0.31,0.432,0.354,0.567,0.324,0.251,0.559,0.764,0.391,1.0,0.736,0.645,0.634,0.613,0.604,0.536,0.518,0.514,0.494,0.483,0.468,0.456,0.447,0.443,0.421,0.412,0.411,0.329,0.326]
|
COD
|
2239570
|
C16H14O
|
data_[H56C64O4]
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 [9.3789]
_cell_length_b [12.2809]
_cell_length_c [12.9360]
_cell_angle_alpha [63.9950]
_cell_angle_beta [68.8030]
_cell_angle_gamma [69.8870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C16O]
_chemical_formula_sum '[H56 C64 O4]'
_cell_volume [1217.6080]
_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 0.0054 0.3173 0.1549 1.0
H H1 2 0.0097 0.0157 0.8033 1.0
H H2 2 0.0546 0.5512 0.4040 1.0
H H3 2 0.0751 0.2250 0.7896 1.0
H H4 2 0.0791 0.8619 0.5180 1.0
H H5 2 0.0959 0.3872 0.0168 1.0
H H6 2 0.0993 0.0543 0.6008 1.0
H H7 2 0.1015 0.3473 0.4138 1.0
H H8 2 0.1157 0.6840 0.0418 1.0
H H9 2 0.1304 0.5405 0.7287 1.0
H H10 2 0.1554 0.1947 0.3013 1.0
H H11 2 0.1575 0.8823 0.9726 1.0
H H12 2 0.1578 0.1700 0.9581 1.0
H H13 2 0.2392 0.6707 0.2835 1.0
H H14 2 0.2450 0.5031 0.6130 1.0
H H15 2 0.2577 0.2393 0.6061 1.0
H H16 2 0.2583 0.9402 0.1076 1.0
H H17 2 0.2585 0.6874 0.6773 1.0
H H18 2 0.2944 0.5364 0.9619 1.0
H H19 2 0.2999 0.1078 0.2411 1.0
H H20 2 0.3247 0.2985 0.0609 1.0
H H21 2 0.3822 0.9370 0.8248 1.0
H H22 2 0.3912 0.9475 0.4636 1.0
H H23 2 0.4248 0.1241 0.9487 1.0
H H24 2 0.4366 0.6147 0.4766 1.0
H H25 2 0.4437 0.1363 0.4227 1.0
H H26 2 0.4697 0.5938 0.1631 1.0
H H27 2 0.4780 0.3626 0.4502 1.0
C C28 2 0.0101 0.9274 0.3644 1.0
C C29 2 0.0638 0.9503 0.2438 1.0
C C30 2 0.0997 0.3329 0.0958 1.0
C C31 2 0.1155 0.8778 0.4351 1.0
C C32 2 0.1492 0.5175 0.3573 1.0
C C33 2 0.1761 0.3969 0.3629 1.0
C C34 2 0.1839 0.2075 0.7842 1.0
C C35 2 0.2068 0.7050 0.9811 1.0
C C36 2 0.2152 0.5529 0.6597 1.0
C C37 2 0.2224 0.9245 0.1905 1.0
C C38 2 0.2321 0.8229 0.9403 1.0
C C39 2 0.2332 0.1742 0.8845 1.0
C C40 2 0.2337 0.2800 0.1230 1.0
C C41 2 0.2582 0.1931 0.2424 1.0
C C42 2 0.2585 0.5891 0.2846 1.0
C C43 2 0.2739 0.8522 0.3825 1.0
C C44 2 0.2911 0.6390 0.6289 1.0
C C45 2 0.2918 0.2158 0.6753 1.0
C C46 2 0.3127 0.6171 0.9344 1.0
C C47 2 0.3135 0.3504 0.2929 1.0
C C48 2 0.3276 0.8754 0.2605 1.0
C C49 2 0.3651 0.8558 0.8527 1.0
C C50 2 0.3702 0.2227 0.2831 1.0
C C51 2 0.3913 0.1468 0.8795 1.0
C C52 2 0.3954 0.5438 0.2135 1.0
C C53 2 0.4118 0.8019 0.4386 1.0
C C54 2 0.4222 0.4241 0.2172 1.0
C C55 2 0.4250 0.6652 0.5225 1.0
C C56 2 0.4457 0.6489 0.8469 1.0
C C57 2 0.4498 0.1890 0.6695 1.0
C C58 2 0.4725 0.7675 0.8069 1.0
C C59 2 0.4998 0.1530 0.7715 1.0
O O60 2 0.3822 0.1256 0.3960 1.0
O O61 2 0.4032 0.8716 0.5059 1.0
]
|
[0.272,0.247,0.274,0.23,0.305,0.38,0.323,0.26,0.236,0.37,0.275,0.115,0.169,0.172,0.499,0.184,0.245,0.161,0.517,0.227,1.0,0.894,0.798,0.671,0.654,0.528,0.485,0.46,0.391,0.362,0.325,0.324,0.289,0.267,0.263,0.244,0.229,0.224,0.217,0.215]
|
COD
|
2222279
|
C22H26CoN2O5
|
data_[Co4H104C88N8O20]
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 [11.2410]
_cell_length_b [10.6050]
_cell_length_c [18.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH26C22N2O5]
_chemical_formula_sum '[Co4 H104 C88 N8 O20]'
_cell_volume [2034.8045]
_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 0.4935 0.0302 0.8372 1.0
H H1 4 0.0119 0.5650 0.4299 1.0
H H2 4 0.0191 0.0390 0.4151 1.0
H H3 4 0.0477 0.7100 0.7927 1.0
H H4 4 0.0578 0.6680 0.8868 1.0
H H5 4 0.0623 0.5440 0.6943 1.0
H H6 4 0.0774 0.7070 0.0364 1.0
H H7 4 0.0867 0.5600 0.8337 1.0
H H8 4 0.0917 0.1110 0.2077 1.0
H H9 4 0.0934 0.5380 0.5714 1.0
H H10 4 0.1364 0.1612 0.0162 1.0
H H11 4 0.1382 0.2350 0.0946 1.0
H H12 4 0.1690 0.1760 0.8150 1.0
H H13 4 0.2319 0.5870 0.3720 1.0
H H14 4 0.2414 0.0353 0.9784 1.0
H H15 4 0.2480 0.2390 0.8780 1.0
H H16 4 0.2547 0.0290 0.4537 1.0
H H17 4 0.2751 0.5770 0.7029 1.0
H H18 4 0.2762 0.0036 0.2804 1.0
H H19 4 0.2941 0.7370 0.0901 1.0
H H20 4 0.3017 0.0980 0.5407 1.0
H H21 4 0.3039 0.7427 0.8140 1.0
H H22 4 0.3183 0.1919 0.2269 1.0
H H23 4 0.3428 0.2112 0.1078 1.0
H H24 4 0.3932 0.5040 0.0252 1.0
H H25 4 0.4765 0.6218 0.8853 1.0
H H26 4 0.4969 0.6865 0.1771 1.0
C C27 4 0.0373 0.6401 0.8317 1.0
C C28 4 0.0725 0.5550 0.1073 1.0
C C29 4 0.0787 0.0482 0.0954 1.0
C C30 4 0.1113 0.0338 0.1833 1.0
C C31 4 0.1291 0.6499 0.0772 1.0
C C32 4 0.1421 0.0175 0.6691 1.0
C C33 4 0.1565 0.1510 0.0747 1.0
C C34 4 0.2521 0.0087 0.2222 1.0
C C35 4 0.2546 0.6711 0.1094 1.0
C C36 4 0.2746 0.5020 0.2057 1.0
C C37 4 0.2982 0.1325 0.1153 1.0
C C38 4 0.3039 0.6396 0.4022 1.0
C C39 4 0.3162 0.5094 0.5155 1.0
C C40 4 0.3286 0.5988 0.1737 1.0
C C41 4 0.3302 0.0608 0.4985 1.0
C C42 4 0.3303 0.1129 0.2028 1.0
C C43 4 0.3447 0.7372 0.3676 1.0
C C44 4 0.3664 0.6095 0.4818 1.0
C C45 4 0.4489 0.6917 0.9112 1.0
C C46 4 0.4608 0.6257 0.2056 1.0
C C47 4 0.4741 0.6771 0.5262 1.0
C C48 4 0.4876 0.2204 0.5117 1.0
N N49 4 0.3577 0.0245 0.0879 1.0
N N50 4 0.4651 0.0782 0.2303 1.0
O O51 4 0.0937 0.1132 0.7019 1.0
O O52 4 0.1726 0.1993 0.8628 1.0
O O53 4 0.3361 0.0692 0.7651 1.0
O O54 4 0.3847 0.1563 0.4642 1.0
O O55 4 0.4591 0.1522 0.9009 1.0
]
|
[0.563,0.308,0.262,0.28,0.183,0.228,0.191,0.351,0.28,0.354,0.52,0.552,0.464,0.244,0.543,0.42,0.336,0.351,0.313,0.686,1.0,0.935,0.847,0.799,0.662,0.656,0.545,0.478,0.46,0.443,0.431,0.411,0.385,0.378,0.359,0.327,0.327,0.318,0.296,0.296]
|
COD
|
2225925
|
C14H20N2O3
|
data_[H80C56N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9731]
_cell_length_b [10.0145]
_cell_length_c [26.9297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C14N2O3]
_chemical_formula_sum '[H80 C56 N8 O12]'
_cell_volume [1341.1828]
_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 0.0034 0.6884 0.3435 1.0
H H1 4 0.0056 0.8342 0.0306 1.0
H H2 4 0.0375 0.7758 0.2335 1.0
H H3 4 0.0463 0.8076 0.0865 1.0
H H4 4 0.0852 0.0371 0.6645 1.0
H H5 4 0.0957 0.4903 0.6166 1.0
H H6 4 0.0958 0.5479 0.4204 1.0
H H7 4 0.1097 0.8838 0.7295 1.0
H H8 4 0.1168 0.4329 0.0065 1.0
H H9 4 0.1258 0.0829 0.4199 1.0
H H10 4 0.1349 0.7677 0.4676 1.0
H H11 4 0.1474 0.7860 0.5763 1.0
H H12 4 0.1561 0.9905 0.9532 1.0
H H13 4 0.1619 0.0192 0.3202 1.0
H H14 4 0.1814 0.4027 0.7021 1.0
H H15 4 0.1854 0.1719 0.8930 1.0
H H16 4 0.2057 0.7596 0.6587 1.0
H H17 4 0.2239 0.2282 0.5501 1.0
H H18 4 0.2323 0.8670 0.3051 1.0
H H19 4 0.2377 0.7039 0.8338 1.0
C C20 4 0.0058 0.8101 0.4435 1.0
C C21 4 0.0221 0.4529 0.7692 1.0
C C22 4 0.0372 0.5432 0.8081 1.0
C C23 4 0.0868 0.9295 0.3148 1.0
C C24 4 0.0971 0.3460 0.2670 1.0
C C25 4 0.1110 0.4364 0.2276 1.0
C C26 4 0.1269 0.2468 0.1403 1.0
C C27 4 0.1372 0.8347 0.0570 1.0
C C28 4 0.1606 0.8836 0.4034 1.0
C C29 4 0.1608 0.2058 0.0854 1.0
C C30 4 0.1951 0.4640 0.7292 1.0
C C31 4 0.2268 0.6428 0.8071 1.0
C C32 4 0.2284 0.9811 0.9194 1.0
C C33 4 0.2483 0.0276 0.5630 1.0
N N34 4 0.0348 0.3862 0.1378 1.0
N N35 4 0.0787 0.0676 0.0768 1.0
O O36 4 0.0046 0.0055 0.5565 1.0
O O37 4 0.0217 0.9301 0.8883 1.0
O O38 4 0.1835 0.3959 0.0322 1.0
]
|
[0.28,0.294,0.325,0.383,0.288,0.266,0.301,0.247,0.366,0.492,0.283,0.508,0.472,0.296,0.543,0.403,0.37,0.538,0.458,0.55,1.0,0.635,0.599,0.488,0.486,0.466,0.407,0.364,0.363,0.356,0.319,0.306,0.276,0.273,0.268,0.259,0.251,0.242,0.241,0.21]
|
COD
|
2104785
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6710]
_cell_length_b [5.6729]
_cell_length_c [12.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [387.5642]
_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 0.0201 0.0683 0.4268 1.0
H H1 4 0.0340 0.5295 0.7377 1.0
H H2 4 0.0623 0.5795 0.1873 1.0
H H3 4 0.0650 0.8641 0.8556 1.0
H H4 4 0.1310 0.1324 0.8548 1.0
H H5 4 0.1548 0.7428 0.1052 1.0
H H6 4 0.1611 0.5544 0.5113 1.0
C C7 4 0.0089 0.0200 0.8393 1.0
C C8 4 0.2045 0.5733 0.5895 1.0
C C9 4 0.2062 0.1749 0.1077 1.0
N N10 4 0.1039 0.5963 0.1165 1.0
O O11 4 0.0234 0.1466 0.1640 1.0
O O12 4 0.1699 0.9854 0.5658 1.0
]
|
[0.239,0.393,0.35,0.388,0.374,0.623,0.36,0.35,0.35,0.432,0.52,0.52,0.531,0.531,0.192,0.402,0.639,0.402,0.509,0.509,1.0,0.464,0.447,0.276,0.274,0.239,0.232,0.194,0.185,0.178,0.173,0.169,0.138,0.136,0.134,0.117,0.117,0.116,0.114,0.113]
|
COD
|
2239384
|
C14H9NO5
|
data_[H36C56N4O20]
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 [11.3478]
_cell_length_b [3.7101]
_cell_length_c [27.7230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C14NO5]
_chemical_formula_sum '[H36 C56 N4 O20]'
_cell_volume [1162.7749]
_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 0.0531 0.1342 0.7212 1.0
H H1 4 0.0751 0.7359 0.4757 1.0
H H2 4 0.0776 0.1530 0.6385 1.0
H H3 4 0.1292 0.6306 0.8984 1.0
H H4 4 0.2690 0.6800 0.3153 1.0
H H5 4 0.3103 0.1382 0.3888 1.0
H H6 4 0.3836 0.1707 0.5343 1.0
H H7 4 0.3862 0.7447 0.2492 1.0
H H8 4 0.4374 0.2044 0.9561 1.0
C C9 4 0.1259 0.0597 0.7099 1.0
C C10 4 0.1399 0.0684 0.6608 1.0
C C11 4 0.1486 0.6497 0.9719 1.0
C C12 4 0.1810 0.5722 0.9261 1.0
C C13 4 0.1876 0.6534 0.0605 1.0
C C14 4 0.2034 0.5616 0.2956 1.0
C C15 4 0.2179 0.5577 0.2430 1.0
C C16 4 0.2237 0.5601 0.0123 1.0
C C17 4 0.2449 0.5466 0.1443 1.0
C C18 4 0.2882 0.0895 0.4205 1.0
C C19 4 0.3231 0.6666 0.2268 1.0
C C20 4 0.3322 0.1079 0.5067 1.0
C C21 4 0.3365 0.6614 0.1772 1.0
C C22 4 0.3640 0.1820 0.4604 1.0
N N23 4 0.4503 0.7239 0.6617 1.0
O O24 4 0.1036 0.6704 0.5695 1.0
O O25 4 0.1181 0.0584 0.8134 1.0
O O26 4 0.2675 0.5150 0.0965 1.0
O O27 4 0.4518 0.5420 0.6249 1.0
O O28 4 0.4603 0.1854 0.3129 1.0
]
|
[0.555,0.559,0.545,0.097,0.716,0.566,0.284,0.583,0.117,0.284,0.344,0.559,0.587,0.276,0.287,0.591,1.0,0.921,0.489,0.303,1.0,0.494,0.481,0.394,0.368,0.365,0.358,0.336,0.296,0.262,0.255,0.243,0.218,0.217,0.201,0.193,0.164,0.152,0.137,0.133]
|
COD
|
2213352
|
C9H9NO3
|
data_[H36C36N4O12]
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 [3.9522]
_cell_length_b [10.6990]
_cell_length_c [19.9903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO3]
_chemical_formula_sum '[H36 C36 N4 O12]'
_cell_volume [837.0757]
_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 0.0054 0.2140 0.3264 1.0
H H1 4 0.0732 0.5589 0.9262 1.0
H H2 4 0.1114 0.6963 0.8394 1.0
H H3 4 0.2016 0.0766 0.0236 1.0
H H4 4 0.2402 0.0634 0.7269 0.5
H H5 4 0.2912 0.0111 0.7024 0.5
H H6 4 0.3066 0.5622 0.7293 0.5
H H7 4 0.3227 0.0133 0.2752 0.5
H H8 4 0.3541 0.0210 0.1341 1.0
H H9 4 0.4193 0.6040 0.0423 1.0
H H10 4 0.4769 0.0743 0.7671 0.5
H H11 4 0.4836 0.0348 0.3013 0.5
C C12 4 0.1560 0.2074 0.9136 1.0
C C13 4 0.2309 0.6351 0.9387 1.0
C C14 4 0.2496 0.7143 0.8857 1.0
C C15 4 0.3612 0.1521 0.0350 1.0
C C16 4 0.3771 0.2333 0.9828 1.0
C C17 4 0.3793 0.6067 0.2805 1.0
C C18 4 0.4160 0.6602 0.0038 1.0
C C19 4 0.4567 0.6793 0.3993 1.0
C C20 4 0.4635 0.0009 0.7401 1.0
N N21 4 0.4975 0.5947 0.3481 1.0
O O22 4 0.0147 0.6133 0.6021 1.0
O O23 4 0.1572 0.1985 0.3715 1.0
O O24 4 0.2114 0.6984 0.2536 1.0
]
|
[0.995,0.982,0.939,0.855,0.887,0.919,0.972,0.987,0.831,0.659,0.617,0.66,0.403,0.991,0.869,0.274,0.839,0.765,0.985,0.98,1.0,0.505,0.498,0.487,0.467,0.461,0.445,0.396,0.39,0.386,0.386,0.384,0.378,0.373,0.368,0.365,0.362,0.361,0.361,0.359]
|
COD
|
2003058
|
C16H22FN2O
|
data_[H176C128N16O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4168]
_cell_length_b [20.0097]
_cell_length_c [15.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H22C16N2OF]
_chemical_formula_sum '[H176 C128 N16 O8 F8]'
_cell_volume [3178.4565]
_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 0.0000 0.1084 0.6694 1.0
H H1 8 0.0050 0.0889 0.2150 1.0
H H2 8 0.0094 0.0627 0.5241 1.0
H H3 8 0.0120 0.2128 0.1775 1.0
H H4 8 0.0320 0.1856 0.3520 1.0
H H5 8 0.0510 0.2221 0.0756 1.0
H H6 8 0.0650 0.2306 0.4314 1.0
H H7 8 0.0760 0.7341 0.1125 1.0
H H8 8 0.0850 0.1720 0.6959 1.0
H H9 8 0.0890 0.6968 0.3974 1.0
H H10 8 0.0899 0.1061 0.9383 1.0
H H11 8 0.1057 0.0934 0.4543 1.0
H H12 8 0.1080 0.5816 0.1318 1.0
H H13 8 0.1310 0.7066 0.7485 1.0
H H14 8 0.1347 0.6398 0.5572 1.0
H H15 8 0.1695 0.0127 0.1791 1.0
H H16 8 0.1708 0.1770 0.5516 1.0
H H17 8 0.1960 0.5754 0.0499 1.0
H H18 8 0.2120 0.6526 0.8055 1.0
H H19 8 0.2200 0.6391 0.1165 1.0
H H20 8 0.2340 0.7312 0.8187 1.0
H H21 8 0.2450 0.5332 0.9005 1.0
C C22 8 0.0031 0.7036 0.0945 1.0
C C23 8 0.0121 0.5474 0.3157 1.0
C C24 8 0.0171 0.7282 0.3828 1.0
C C25 8 0.0392 0.1515 0.6476 1.0
C C26 8 0.0486 0.1039 0.5003 1.0
C C27 8 0.0561 0.5540 0.6142 1.0
C C28 8 0.0570 0.6488 0.0353 1.0
C C29 8 0.0677 0.7002 0.8756 1.0
C C30 8 0.0697 0.0668 0.9076 1.0
C C31 8 0.0835 0.0034 0.1612 1.0
C C32 8 0.1279 0.1357 0.5721 1.0
C C33 8 0.1343 0.5330 0.3397 1.0
C C34 8 0.1540 0.6071 0.0864 1.0
C C35 8 0.1599 0.5997 0.5876 1.0
C C36 8 0.1664 0.0230 0.8846 1.0
C C37 8 0.1735 0.6970 0.8061 1.0
N N38 8 0.1271 0.6805 0.9606 1.0
N N39 8 0.2242 0.0872 0.6021 1.0
O O40 8 0.2328 0.7100 0.9806 1.0
F F41 8 0.2296 0.5769 0.3172 1.0
]
|
[0.296,0.259,0.129,0.61,0.221,0.431,0.272,0.391,0.136,0.264,0.408,0.337,0.405,0.229,0.854,0.388,0.322,0.622,0.806,0.35,1.0,0.89,0.478,0.474,0.394,0.346,0.314,0.307,0.302,0.293,0.281,0.221,0.201,0.194,0.17,0.156,0.156,0.151,0.148,0.148]
|
COD
|
2201499
|
C10H18N2O5S2
|
data_[H54C30S6N6O15]
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 [P3_221]
_cell_length_a [5.3906]
_cell_length_b [5.3906]
_cell_length_c [40.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [H18C10S2N2O5]
_chemical_formula_sum '[H54 C30 S6 N6 O15]'
_cell_volume [1030.8778]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 6 0.0027 0.8840 0.9336 1.0
H H1 6 0.0309 0.4179 0.7608 1.0
H H2 6 0.0650 0.4500 0.3727 1.0
H H3 6 0.0769 0.1962 0.9897 1.0
H H4 6 0.0915 0.6833 0.8885 1.0
H H5 6 0.0993 0.7915 0.5486 1.0
H H6 6 0.1850 0.7550 0.6883 1.0
H H7 6 0.2350 0.5130 0.1867 1.0
H H8 6 0.3220 0.6610 0.3783 1.0
C C9 6 0.0078 0.7062 0.7303 1.0
C C10 6 0.0152 0.1148 0.4909 1.0
C C11 6 0.0564 0.6081 0.7633 1.0
C C12 6 0.1018 0.3406 0.1984 1.0
C C13 6 0.2546 0.5317 0.6175 1.0
S S14 6 0.1687 0.5671 0.4490 1.0
N N15 6 0.2363 0.4826 0.3743 1.0
O O16 6 0.0582 0.5567 0.6052 1.0
O O17 6 0.2629 0.5828 0.9726 1.0
O O18 3 0.0000 0.9690 0.3333 1.0
]
|
[0.256,0.361,0.29,0.44,0.381,0.424,0.369,0.454,0.369,0.381,0.212,0.509,0.398,0.398,0.287,0.243,0.212,0.232,0.647,0.408,1.0,0.672,0.558,0.388,0.382,0.311,0.24,0.239,0.229,0.213,0.21,0.204,0.203,0.198,0.187,0.183,0.183,0.176,0.169,0.168]
|
COD
|
2229531
|
C9H11NO
|
data_[H44C36N4O4]
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 [6.7670]
_cell_length_b [9.9460]
_cell_length_c [13.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9NO]
_chemical_formula_sum '[H44 C36 N4 O4]'
_cell_volume [822.2008]
_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 0.0314 0.7059 0.2868 1.0
H H1 4 0.0322 0.0966 0.6013 1.0
H H2 4 0.1264 0.2425 0.6096 1.0
H H3 4 0.1719 0.5032 0.5969 1.0
H H4 4 0.2578 0.1363 0.7007 1.0
H H5 4 0.2725 0.6387 0.2434 1.0
H H6 4 0.3113 0.1353 0.4408 1.0
H H7 4 0.3492 0.2237 0.9977 1.0
H H8 4 0.3661 0.5717 0.5062 1.0
H H9 4 0.4764 0.5738 0.1569 1.0
H H10 4 0.4824 0.6591 0.9457 1.0
C C11 4 0.0709 0.6226 0.7366 1.0
C C12 4 0.1129 0.1679 0.6506 1.0
C C13 4 0.1986 0.6744 0.6802 1.0
C C14 4 0.2313 0.5894 0.6087 1.0
C C15 4 0.2924 0.6983 0.1963 1.0
C C16 4 0.3499 0.6302 0.5550 1.0
C C17 4 0.4138 0.6593 0.1437 1.0
C C18 4 0.4210 0.1995 0.4854 1.0
C C19 4 0.4461 0.7431 0.0719 1.0
N N20 4 0.0041 0.7100 0.7890 1.0
O O21 4 0.0315 0.5011 0.7356 1.0
]
|
[0.278,0.292,0.198,0.295,0.191,0.161,0.189,0.214,0.456,0.539,0.353,0.438,0.257,0.429,0.387,0.493,0.579,0.196,0.459,0.329,1.0,0.25,0.181,0.151,0.095,0.092,0.081,0.077,0.075,0.071,0.05,0.048,0.045,0.042,0.042,0.041,0.037,0.035,0.035,0.035]
|
COD
|
2226466
|
C11H10ClNO
|
data_[H40C44N4Cl4O4]
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 [14.9630]
_cell_length_b [4.6320]
_cell_length_c [14.4690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11NClO]
_chemical_formula_sum '[H40 C44 N4 Cl4 O4]'
_cell_volume [974.6587]
_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 0.0097 0.7340 0.2383 1.0
H H1 4 0.0123 0.7475 0.5920 1.0
H H2 4 0.0811 0.0117 0.1163 1.0
H H3 4 0.1623 0.5470 0.2910 1.0
H H4 4 0.2779 0.2097 0.3881 1.0
H H5 4 0.3468 0.6184 0.5344 1.0
H H6 4 0.3956 0.6139 0.8941 1.0
H H7 4 0.4154 0.1419 0.0571 1.0
H H8 4 0.4460 0.6652 0.5981 1.0
H H9 4 0.4467 0.7154 0.7601 1.0
C C10 4 0.0635 0.6707 0.6397 1.0
C C11 4 0.1436 0.6216 0.1526 1.0
C C12 4 0.1808 0.5392 0.0749 1.0
C C13 4 0.1835 0.0010 0.7376 1.0
C C14 4 0.2566 0.1997 0.7465 1.0
C C15 4 0.2875 0.2323 0.1643 1.0
C C16 4 0.2981 0.1674 0.3335 1.0
C C17 4 0.3611 0.0351 0.1686 1.0
C C18 4 0.3681 0.5242 0.8370 1.0
C C19 4 0.3954 0.5328 0.5817 1.0
C C20 4 0.3985 0.5855 0.7554 1.0
N N21 4 0.2487 0.1412 0.5784 1.0
Cl Cl22 4 0.1330 0.6900 0.9645 1.0
O O23 4 0.0342 0.6200 0.7237 1.0
]
|
[0.669,0.676,0.446,0.438,0.927,0.681,0.729,0.681,0.516,0.271,0.367,0.516,0.401,0.465,0.941,0.466,0.963,0.936,0.135,0.711,1.0,0.792,0.736,0.473,0.414,0.363,0.36,0.359,0.282,0.246,0.238,0.221,0.199,0.195,0.186,0.168,0.167,0.161,0.154,0.143]
|
COD
|
2201574
|
C28H27Cl3FeN3O3
|
data_[Fe8H216C224N24Cl24O24]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6479]
_cell_length_b [18.8071]
_cell_length_c [21.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH27C28N3(ClO)3]
_chemical_formula_sum '[Fe8 H216 C224 N24 Cl24 O24]'
_cell_volume [5544.6430]
_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
[
Fe Fe0 8 0.2169 0.5836 0.0362 1.0
H H1 8 0.0080 0.6675 0.7050 1.0
H H2 8 0.0104 0.2222 0.2470 1.0
H H3 8 0.0431 0.0826 0.9328 1.0
H H4 8 0.0436 0.6175 0.2062 1.0
H H5 8 0.0486 0.6195 0.9250 1.0
H H6 8 0.0526 0.1538 0.4473 1.0
H H7 8 0.0532 0.1381 0.1715 1.0
H H8 8 0.0684 0.0393 0.4180 1.0
H H9 8 0.0738 0.2485 0.5144 1.0
H H10 8 0.0799 0.5609 0.8758 1.0
H H11 8 0.0799 0.6654 0.6068 1.0
H H12 8 0.1003 0.5691 0.5133 1.0
H H13 8 0.1068 0.6823 0.8263 1.0
H H14 8 0.1180 0.6234 0.3313 1.0
H H15 8 0.1281 0.7195 0.5175 1.0
H H16 8 0.1486 0.7380 0.9226 1.0
H H17 8 0.1672 0.1133 0.8696 1.0
H H18 8 0.1700 0.2367 0.6040 1.0
H H19 8 0.1735 0.6208 0.8005 1.0
H H20 8 0.1900 0.2005 0.8035 1.0
H H21 8 0.1964 0.5901 0.4241 1.0
H H22 8 0.2237 0.7311 0.7584 1.0
H H23 8 0.2267 0.0452 0.8814 1.0
H H24 8 0.2350 0.1258 0.6264 1.0
H H25 8 0.2391 0.2240 0.9348 1.0
H H26 8 0.2425 0.0473 0.1728 1.0
H H27 8 0.2440 0.7420 0.3256 1.0
C C28 8 0.0198 0.7229 0.2145 1.0
C C29 8 0.0201 0.1229 0.1340 1.0
C C30 8 0.0302 0.7117 0.6852 1.0
C C31 8 0.0322 0.0914 0.0256 1.0
C C32 8 0.0512 0.6614 0.1871 1.0
C C33 8 0.0705 0.5842 0.4755 1.0
C C34 8 0.0718 0.7097 0.6273 1.0
C C35 8 0.0793 0.1101 0.0819 1.0
C C36 8 0.0799 0.6150 0.3685 1.0
C C37 8 0.0849 0.0863 0.9680 1.0
C C38 8 0.0882 0.1496 0.4846 1.0
C C39 8 0.0955 0.6619 0.1280 1.0
C C40 8 0.1023 0.5897 0.9119 1.0
C C41 8 0.1027 0.2067 0.5231 1.0
C C42 8 0.1041 0.0247 0.4562 1.0
C C43 8 0.1046 0.7284 0.0977 1.0
C C44 8 0.1263 0.5952 0.4233 1.0
C C45 8 0.1266 0.0819 0.4982 1.0
C C46 8 0.1379 0.7344 0.0343 1.0
C C47 8 0.1571 0.1973 0.5766 1.0
C C48 8 0.1721 0.6624 0.8263 1.0
C C49 8 0.1869 0.0735 0.5509 1.0
C C50 8 0.1899 0.6370 0.8935 1.0
C C51 8 0.1961 0.7022 0.9359 1.0
C C52 8 0.1986 0.1324 0.5906 1.0
C C53 8 0.2151 0.0933 0.8968 1.0
C C54 8 0.2274 0.0266 0.2099 1.0
C C55 8 0.2430 0.7174 0.8012 1.0
N N56 8 0.1283 0.5410 0.9627 1.0
N N57 8 0.1735 0.6843 0.0009 1.0
N N58 8 0.1781 0.0897 0.9611 1.0
Cl Cl59 8 0.1265 0.5297 0.6977 1.0
Cl Cl60 8 0.1689 0.0222 0.7332 1.0
Cl Cl61 8 0.1984 0.0902 0.2663 1.0
O O62 8 0.1225 0.6014 0.1022 1.0
O O63 8 0.1750 0.1178 0.0869 1.0
O O64 8 0.2335 0.0137 0.5631 1.0
]
|
[0.329,0.316,0.284,0.229,0.32,0.537,0.182,0.178,0.431,0.21,0.228,0.21,0.311,0.258,0.556,0.497,0.91,0.29,0.487,0.303,1.0,0.993,0.933,0.802,0.785,0.777,0.77,0.65,0.602,0.6,0.541,0.496,0.495,0.491,0.477,0.458,0.458,0.417,0.412,0.405]
|
COD
|
2219544
|
C15H13Cl2NO2
|
data_[H52C60N4Cl8O8]
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 [4.7447]
_cell_length_b [26.8210]
_cell_length_c [11.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15N(ClO)2]
_chemical_formula_sum '[H52 C60 N4 Cl8 O8]'
_cell_volume [1450.2174]
_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 0.1164 0.5536 0.6788 1.0
H H1 4 0.1415 0.6888 0.0813 1.0
H H2 4 0.1854 0.0140 0.0574 1.0
H H3 4 0.2087 0.1233 0.6991 1.0
H H4 4 0.2430 0.1456 0.1390 1.0
H H5 4 0.2512 0.5685 0.2162 1.0
H H6 4 0.2910 0.5966 0.4385 1.0
H H7 4 0.3158 0.2334 0.1707 1.0
H H8 4 0.3184 0.2075 0.2941 1.0
H H9 4 0.3190 0.5001 0.0966 1.0
H H10 4 0.3605 0.5608 0.8514 1.0
H H11 4 0.3834 0.7427 0.9602 1.0
H H12 4 0.4088 0.0880 0.0071 1.0
C C13 4 0.0511 0.1507 0.5476 1.0
C C14 4 0.0568 0.6793 0.7610 1.0
C C15 4 0.0880 0.1471 0.6673 1.0
C C16 4 0.1215 0.6863 0.0003 1.0
C C17 4 0.2379 0.7154 0.8069 1.0
C C18 4 0.2446 0.5290 0.7005 1.0
C C19 4 0.2659 0.7186 0.9276 1.0
C C20 4 0.2851 0.0117 0.1278 1.0
C C21 4 0.3801 0.5440 0.2381 1.0
C C22 4 0.3893 0.5334 0.8027 1.0
C C23 4 0.4137 0.6738 0.3220 1.0
C C24 4 0.4209 0.5030 0.1663 1.0
C C25 4 0.4369 0.2185 0.2301 1.0
C C26 4 0.4707 0.0488 0.1585 1.0
C C27 4 0.4894 0.5935 0.4199 1.0
N N28 4 0.4141 0.1397 0.1324 1.0
Cl Cl29 4 0.0119 0.6754 0.6103 1.0
Cl Cl30 4 0.2280 0.1095 0.4553 1.0
O O31 4 0.1562 0.6703 0.3200 1.0
O O32 4 0.3722 0.7448 0.7274 1.0
]
|
[0.275,0.357,0.532,0.236,0.577,0.283,0.575,0.669,0.41,0.385,0.272,0.336,0.834,0.366,0.342,0.22,0.073,0.409,0.503,0.949,1.0,0.759,0.668,0.614,0.567,0.503,0.46,0.455,0.437,0.392,0.382,0.371,0.35,0.326,0.307,0.304,0.303,0.298,0.29,0.289]
|
COD
|
2221972
|
C18H16IN
|
data_[H64C72I4N4.02]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2789]
_cell_length_b [10.9363]
_cell_length_c [20.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H64C72I4N4.02]
_chemical_formula_sum '[H64 C72 I4 N4.02]'
_cell_volume [1568.2237]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0004 0.0804 0.9101 0.445
H H1 4 0.0016 0.5278 0.1699 0.445
H H2 4 0.0320 0.6026 0.6189 0.555
H H3 4 0.0484 0.0231 0.3628 0.555
H H4 4 0.1012 0.1131 0.7160 0.555
H H5 4 0.1177 0.1311 0.7329 0.445
H H6 4 0.1258 0.5339 0.4582 0.555
H H7 4 0.1359 0.5807 0.4747 0.445
H H8 4 0.1654 0.5503 0.7000 0.445
H H9 4 0.1786 0.1157 0.4366 0.445
H H10 4 0.1882 0.5300 0.7262 0.555
H H11 4 0.1891 0.1453 0.2517 0.445
H H12 4 0.1968 0.1716 0.2466 0.555
H H13 4 0.1989 0.6971 0.9877 0.445
H H14 4 0.2049 0.1384 0.4480 0.555
H H15 4 0.2117 0.7427 0.4947 0.555
H H16 4 0.2414 0.5928 0.2907 0.445
H H17 4 0.2657 0.5685 0.3059 0.555
H H18 4 0.2908 0.5591 0.0325 0.555
H H19 4 0.3067 0.5450 0.0401 0.445
H H20 4 0.3072 0.2232 0.0007 0.445
H H21 4 0.3113 0.1634 0.9973 0.555
H H22 4 0.3564 0.6367 0.2517 0.555
H H23 4 0.3974 0.6782 0.7823 0.445
H H24 4 0.4127 0.6095 0.2549 0.445
H H25 4 0.4210 0.5120 0.3126 0.445
H H26 4 0.4241 0.0752 0.0805 0.445
H H27 4 0.4311 0.6693 0.7982 0.555
H H28 4 0.4382 0.0414 0.6145 0.555
H H29 4 0.4577 0.5236 0.2905 0.555
H H30 4 0.4665 0.0440 0.0820 0.555
H H31 4 0.4740 0.0279 0.6457 0.445
C C32 4 0.0090 0.5020 0.6082 0.445
C C33 4 0.0140 0.5504 0.8485 0.445
C C34 4 0.0330 0.5196 0.6291 0.555
C C35 4 0.0400 0.1423 0.6740 0.555
C C36 4 0.0405 0.2247 0.1616 0.445
C C37 4 0.0433 0.2471 0.1632 0.555
C C38 4 0.0470 0.6892 0.4036 0.555
C C39 4 0.0489 0.5599 0.8729 0.555
C C40 4 0.0560 0.1447 0.6884 0.445
C C41 4 0.0570 0.5620 0.4171 0.555
C C42 4 0.0660 0.7124 0.4045 0.445
C C43 4 0.0730 0.5947 0.4303 0.445
C C44 4 0.1100 0.0170 0.1757 0.445
C C45 4 0.1140 0.5666 0.9168 0.445
C C46 4 0.1280 0.0240 0.1930 0.555
C C47 4 0.1280 0.1314 0.2072 0.445
C C48 4 0.1290 0.1480 0.2045 0.555
C C49 4 0.1359 0.6857 0.9432 0.445
C C50 4 0.1433 0.6045 0.9383 0.555
C C51 4 0.1464 0.7284 0.9532 0.555
C C52 4 0.1948 0.0391 0.4569 0.445
C C53 4 0.2374 0.5225 0.9915 0.555
C C54 4 0.2561 0.0989 0.4884 0.555
C C55 4 0.2907 0.0328 0.5211 0.445
C C56 4 0.3533 0.1730 0.5454 0.555
C C57 4 0.3643 0.2454 0.0446 0.445
C C58 4 0.3651 0.1993 0.0385 0.555
C C59 4 0.3727 0.1331 0.5646 0.445
C C60 4 0.3760 0.5915 0.2971 0.445
C C61 4 0.3820 0.5940 0.2943 0.555
C C62 4 0.4359 0.1256 0.6076 0.555
C C63 4 0.4430 0.1573 0.0917 0.445
C C64 4 0.4520 0.1269 0.0898 0.555
C C65 4 0.4540 0.6972 0.8267 0.445
C C66 4 0.4663 0.1085 0.6306 0.445
C C67 4 0.4840 0.7034 0.8400 0.555
I I68 4 0.4813 0.7329 0.6337 1.0
N N69 4 0.4560 0.6860 0.3490 0.45
N N70 4 0.4800 0.6740 0.3470 0.555
]
|
[0.313,0.275,0.2,0.227,0.288,0.315,0.289,0.18,0.204,0.262,0.18,0.331,0.27,0.648,0.319,0.323,0.314,0.568,0.391,0.45,1.0,0.408,0.295,0.279,0.217,0.203,0.195,0.184,0.17,0.165,0.163,0.16,0.155,0.154,0.15,0.144,0.14,0.135,0.133,0.12]
|
COD
|
2021286
|
C11H17N3O5
|
data_[H34C22N6O10]
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 [7.6216]
_cell_length_b [10.4582]
_cell_length_c [8.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C11N3O5]
_chemical_formula_sum '[H34 C22 N6 O10]'
_cell_volume [618.3818]
_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 0.0250 0.7300 0.5770 1.0
H H1 2 0.0410 0.0170 0.3510 1.0
H H2 2 0.0830 0.7920 0.3170 1.0
H H3 2 0.0930 0.4350 0.0080 1.0
H H4 2 0.1000 0.1170 0.0400 1.0
H H5 2 0.1180 0.3260 0.5540 1.0
H H6 2 0.2480 0.9930 0.3460 1.0
H H7 2 0.2610 0.1600 0.8620 1.0
H H8 2 0.2920 0.1240 0.5850 1.0
H H9 2 0.3250 0.6800 0.5380 1.0
H H10 2 0.3280 0.6110 0.8730 1.0
H H11 2 0.3430 0.7200 0.9850 1.0
H H12 2 0.4060 0.8030 0.7550 1.0
H H13 2 0.4090 0.7790 0.4480 1.0
H H14 2 0.4230 0.3000 0.2840 1.0
H H15 2 0.4610 0.4927 0.3960 1.0
H H16 2 0.4620 0.5020 0.2170 1.0
C C17 2 0.0096 0.8143 0.5256 1.0
C C18 2 0.0369 0.4570 0.0879 1.0
C C19 2 0.0648 0.3754 0.2314 1.0
C C20 2 0.0815 0.0603 0.9459 1.0
C C21 2 0.1417 0.8346 0.4306 1.0
C C22 2 0.1598 0.0084 0.7030 1.0
C C23 2 0.1648 0.9773 0.4087 1.0
C C24 2 0.1810 0.0872 0.8393 1.0
C C25 2 0.2688 0.0316 0.5896 1.0
C C26 2 0.3360 0.7695 0.5158 1.0
C C27 2 0.4681 0.9726 0.6711 1.0
N N28 2 0.0407 0.9040 0.6702 1.0
N N29 2 0.4459 0.3999 0.8053 1.0
N N30 2 0.4574 0.8306 0.6838 1.0
O O31 2 0.1770 0.2820 0.2752 1.0
O O32 2 0.2975 0.6945 0.8785 1.0
O O33 2 0.3902 0.4175 0.9241 1.0
O O34 2 0.4186 0.4815 0.6925 1.0
O O35 2 0.4752 0.7963 0.2040 1.0
]
|
[0.255,0.243,0.175,0.255,0.47,0.351,0.256,0.454,0.297,0.293,0.24,0.26,0.354,0.583,0.298,0.235,0.354,0.463,0.384,0.384,1.0,0.991,0.984,0.978,0.675,0.67,0.669,0.632,0.631,0.579,0.575,0.555,0.552,0.397,0.394,0.391,0.327,0.326,0.283,0.282]
|
COD
|
2104769
|
Bi2Ga4O9
|
data_[Ga8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7333]
_cell_length_b [8.1730]
_cell_length_c [5.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga8 Bi4 O18]'
_cell_volume [368.0258]
_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
[
Ga Ga0 4 0.0000 0.0000 0.2568 1.0
Ga Ga1 4 0.1472 0.3348 0.5000 1.0
Bi Bi2 4 0.1632 0.6646 0.0000 1.0
O O3 8 0.1349 0.2090 0.2400 1.0
O O4 4 0.1260 0.8920 0.5000 1.0
O O5 4 0.1500 0.9230 0.0000 1.0
O O6 2 0.0000 0.5000 0.5000 1.0
]
|
[0.492,0.241,0.385,0.759,0.524,0.421,0.982,0.537,0.736,0.483,0.765,0.12,0.71,0.354,0.323,0.665,0.832,0.441,0.751,0.741,1.0,0.517,0.474,0.443,0.357,0.345,0.324,0.319,0.304,0.3,0.29,0.277,0.262,0.251,0.242,0.227,0.2,0.199,0.197,0.197]
|
COD
|
2202460
|
C31H52O4
|
data_[H208C124O16]
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 [7.5380]
_cell_length_b [13.7100]
_cell_length_c [27.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H52C31O4]
_chemical_formula_sum '[H208 C124 O16]'
_cell_volume [2855.3461]
_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 0.0026 0.0232 0.2715 1.0
H H1 4 0.0122 0.8004 0.0863 1.0
H H2 4 0.0196 0.1859 0.2549 1.0
H H3 4 0.0238 0.3041 0.0916 1.0
H H4 4 0.0243 0.5532 0.3142 1.0
H H5 4 0.0285 0.8773 0.0112 1.0
H H6 4 0.0292 0.7536 0.1379 1.0
H H7 4 0.0300 0.3215 0.9765 1.0
H H8 4 0.0456 0.9068 0.7494 1.0
H H9 4 0.0485 0.7830 0.9384 1.0
H H10 4 0.0510 0.1246 0.1127 1.0
H H11 4 0.0630 0.3819 0.1317 1.0
H H12 4 0.0643 0.8517 0.8439 1.0
H H13 4 0.0695 0.8768 0.6950 1.0
H H14 4 0.0714 0.5462 0.5822 1.0
H H15 4 0.0726 0.0704 0.7301 1.0
H H16 4 0.0750 0.0148 0.8806 1.0
H H17 4 0.0777 0.4221 0.3591 1.0
H H18 4 0.0782 0.5251 0.8017 1.0
H H19 4 0.0949 0.2146 0.7245 1.0
H H20 4 0.1036 0.6731 0.0397 1.0
H H21 4 0.1183 0.0143 0.0333 1.0
H H22 4 0.1197 0.3276 0.2187 1.0
H H23 4 0.1222 0.4375 0.9026 1.0
H H24 4 0.1224 0.6240 0.1364 1.0
H H25 4 0.1243 0.6617 0.8830 1.0
H H26 4 0.1272 0.0751 0.9266 1.0
H H27 4 0.1469 0.6865 0.8279 1.0
H H28 4 0.1490 0.9478 0.2566 1.0
H H29 4 0.1579 0.0706 0.4229 1.0
H H30 4 0.1650 0.6089 0.4599 1.0
H H31 4 0.1765 0.6947 0.3083 1.0
H H32 4 0.1803 0.8067 0.3197 1.0
H H33 4 0.1856 0.3372 0.0133 1.0
H H34 4 0.1871 0.0289 0.4751 1.0
H H35 4 0.1876 0.2470 0.9785 1.0
H H36 4 0.1879 0.2973 0.6947 1.0
H H37 4 0.1893 0.4209 0.6455 1.0
H H38 4 0.1898 0.0266 0.2961 1.0
H H39 4 0.1953 0.1719 0.5809 1.0
H H40 4 0.1964 0.5432 0.1016 1.0
H H41 4 0.1965 0.1416 0.4660 1.0
H H42 4 0.2070 0.7975 0.2083 1.0
H H43 4 0.2082 0.7308 0.3615 1.0
H H44 4 0.2146 0.7266 0.6974 1.0
H H45 4 0.2152 0.2042 0.2715 1.0
H H46 4 0.2170 0.3165 0.1117 1.0
H H47 4 0.2287 0.2736 0.5190 1.0
H H48 4 0.2348 0.8236 0.8734 1.0
H H49 4 0.2372 0.5768 0.9787 1.0
H H50 4 0.2393 0.5204 0.0281 1.0
H H51 4 0.2420 0.1480 0.1316 1.0
C C52 4 0.0142 0.8357 0.9164 1.0
C C53 4 0.0152 0.4325 0.5079 1.0
C C54 4 0.0401 0.9020 0.1396 1.0
C C55 4 0.0490 0.0254 0.7038 1.0
C C56 4 0.0496 0.0255 0.9142 1.0
C C57 4 0.0546 0.2419 0.1590 1.0
C C58 4 0.0642 0.0101 0.6128 1.0
C C59 4 0.0754 0.8043 0.1168 1.0
C C60 4 0.0789 0.9296 0.9427 1.0
C C61 4 0.0800 0.7022 0.8569 1.0
C C62 4 0.0932 0.3182 0.1199 1.0
C C63 4 0.1025 0.0597 0.1787 1.0
C C64 4 0.1056 0.9235 0.7195 1.0
C C65 4 0.1090 0.8109 0.8698 1.0
C C66 4 0.1169 0.1793 0.6516 1.0
C C67 4 0.1187 0.1423 0.1412 1.0
C C68 4 0.1275 0.0138 0.2665 1.0
C C69 4 0.1419 0.1870 0.2439 1.0
C C70 4 0.1421 0.0645 0.6572 1.0
C C71 4 0.1465 0.7437 0.3318 1.0
C C72 4 0.1554 0.3144 0.9815 1.0
C C73 4 0.1604 0.9630 0.1581 1.0
C C74 4 0.1610 0.2660 0.2056 1.0
C C75 4 0.1791 0.2281 0.6994 1.0
C C76 4 0.1899 0.3226 0.5892 1.0
C C77 4 0.1931 0.0839 0.2271 1.0
C C78 4 0.2130 0.4236 0.5110 1.0
C C79 4 0.2222 0.0786 0.4526 1.0
C C80 4 0.2272 0.5986 0.1211 1.0
C C81 4 0.2282 0.2148 0.6078 1.0
C C82 4 0.2320 0.6705 0.0377 1.0
O O83 4 0.0238 0.0208 0.0189 1.0
O O84 4 0.0950 0.4725 0.8797 1.0
O O85 4 0.1369 0.0035 0.5738 1.0
O O86 4 0.2451 0.3681 0.9477 1.0
]
|
[0.229,0.165,0.149,0.159,0.101,0.142,0.404,0.183,0.149,0.192,0.08,0.286,0.169,0.289,0.405,0.365,0.541,0.193,0.349,0.253,1.0,0.849,0.713,0.599,0.538,0.533,0.488,0.426,0.368,0.336,0.332,0.307,0.306,0.295,0.266,0.263,0.257,0.255,0.253,0.236]
|
COD
|
2231048
|
C16H20NO4P
|
data_[P8H160C128N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.0690]
_cell_length_b [6.0927]
_cell_length_c [22.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH20C16NO4]
_chemical_formula_sum '[P8 H160 C128 N8 O32]'
_cell_volume [3148.9440]
_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
[
P P0 8 0.1774 0.1224 0.7283 1.0
H H1 8 0.0002 0.3661 0.4422 1.0
H H2 8 0.0095 0.0188 0.1042 1.0
H H3 8 0.0173 0.3574 0.6655 1.0
H H4 8 0.0386 0.4511 0.2220 1.0
H H5 8 0.0485 0.3044 0.7483 1.0
H H6 8 0.0610 0.2415 0.9624 1.0
H H7 8 0.0826 0.4562 0.5535 1.0
H H8 8 0.0878 0.4375 0.4022 1.0
H H9 8 0.0940 0.1021 0.3614 1.0
H H10 8 0.1024 0.4934 0.1890 1.0
H H11 8 0.1335 0.4494 0.7718 1.0
H H12 8 0.1601 0.3097 0.9419 1.0
H H13 8 0.1652 0.2047 0.1309 1.0
H H14 8 0.1735 0.3906 0.6520 1.0
H H15 8 0.1741 0.0144 0.3618 1.0
H H16 8 0.1971 0.2064 0.5492 1.0
H H17 8 0.2277 0.4209 0.5932 1.0
H H18 8 0.2372 0.2540 0.3003 1.0
H H19 8 0.2378 0.0370 0.6627 1.0
H H20 8 0.2405 0.3944 0.9428 1.0
C C21 8 0.0230 0.0544 0.4414 1.0
C C22 8 0.0290 0.2618 0.4686 1.0
C C23 8 0.0470 0.4036 0.7139 1.0
C C24 8 0.0650 0.1018 0.9815 1.0
C C25 8 0.0783 0.3144 0.5357 1.0
C C26 8 0.1033 0.4038 0.7229 1.0
C C27 8 0.1130 0.0518 0.0499 1.0
C C28 8 0.1199 0.4030 0.4020 1.0
C C29 8 0.1215 0.1613 0.5771 1.0
C C30 8 0.1236 0.2037 0.3780 1.0
C C31 8 0.1631 0.4466 0.9259 1.0
C C32 8 0.1717 0.1516 0.3782 1.0
C C33 8 0.1749 0.2303 0.6497 1.0
C C34 8 0.2112 0.4973 0.9262 1.0
C C35 8 0.2160 0.2998 0.4022 1.0
C C36 8 0.2307 0.2621 0.5941 1.0
N N37 8 0.2305 0.1749 0.6569 1.0
O O38 8 0.1154 0.1851 0.7094 1.0
O O39 8 0.1531 0.2130 0.0879 1.0
O O40 8 0.1784 0.1221 0.2230 1.0
O O41 8 0.2247 0.2316 0.7955 1.0
]
|
[0.507,0.374,0.369,0.323,0.211,0.337,0.958,0.167,0.498,0.516,0.638,0.14,0.817,0.231,0.588,0.701,0.56,0.418,0.896,0.441,1.0,0.614,0.551,0.537,0.494,0.459,0.409,0.395,0.344,0.285,0.26,0.243,0.243,0.237,0.171,0.163,0.152,0.147,0.142,0.12]
|
COD
|
2011433
|
C11H12O4
|
data_[H48C44O16]
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 [7.4538]
_cell_length_b [7.5568]
_cell_length_c [17.6385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C11O4]
_chemical_formula_sum '[H48 C44 O16]'
_cell_volume [993.5216]
_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 0.0066 0.6533 0.8240 1.0
H H1 4 0.0448 0.9530 0.2563 1.0
H H2 4 0.0640 0.5607 0.9019 1.0
H H3 4 0.0701 0.5325 0.3954 1.0
H H4 4 0.0766 0.1995 0.8749 1.0
H H5 4 0.0901 0.1431 0.3540 1.0
H H6 4 0.0962 0.7358 0.5022 1.0
H H7 4 0.1235 0.0117 0.6369 1.0
H H8 4 0.1340 0.5360 0.0361 1.0
H H9 4 0.1435 0.0365 0.8218 1.0
H H10 4 0.2078 0.6741 0.2786 1.0
H H11 4 0.2430 0.9873 0.9601 1.0
C C12 4 0.0254 0.8942 0.3065 1.0
C C13 4 0.0372 0.1069 0.6275 1.0
C C14 4 0.0487 0.0251 0.3729 1.0
C C15 4 0.1111 0.6514 0.3932 1.0
C C16 4 0.1257 0.2509 0.5844 1.0
C C17 4 0.1257 0.7615 0.4510 1.0
C C18 4 0.1383 0.5390 0.0927 1.0
C C19 4 0.1636 0.3264 0.1854 1.0
C C20 4 0.1715 0.7492 0.3227 1.0
C C21 4 0.1819 0.1320 0.8566 1.0
C C22 4 0.1972 0.9352 0.4217 1.0
O O23 4 0.0730 0.3174 0.5272 1.0
O O24 4 0.2192 0.6978 0.1198 1.0
O O25 4 0.2416 0.3964 0.1224 1.0
O O26 4 0.2417 0.2223 0.2241 1.0
]
|
[0.224,0.251,0.171,0.212,0.261,0.564,0.271,0.217,0.372,0.598,0.31,0.265,0.143,0.392,0.386,0.546,0.593,0.375,0.317,0.194,1.0,0.681,0.64,0.354,0.319,0.304,0.274,0.271,0.264,0.231,0.227,0.21,0.207,0.206,0.152,0.152,0.149,0.147,0.141,0.139]
|
COD
|
2103809
|
C16H22N2O10P2
|
data_[P4H44C32N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8501]
_cell_length_b [15.1862]
_cell_length_c [7.3741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH11C8NO5]
_chemical_formula_sum '[P4 H44 C32 N4 O20]'
_cell_volume [990.9871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3110 0.6716 0.6380 1.0
H H1 4 0.0022 0.0188 0.6923 1.0
H H2 4 0.0270 0.1803 0.6368 1.0
H H3 4 0.1004 0.6061 0.5012 1.0
H H4 4 0.1172 0.5477 0.0968 1.0
H H5 4 0.1875 0.2043 0.0628 1.0
H H6 4 0.2189 0.6347 0.3504 1.0
H H7 4 0.2576 0.6798 0.9011 1.0
H H8 4 0.3287 0.0098 0.4229 1.0
H H9 4 0.4069 0.2356 0.9280 1.0
H H10 4 0.4157 0.0467 0.8564 1.0
H H11 4 0.4841 0.1287 0.3555 1.0
C C12 4 0.0572 0.0067 0.5789 1.0
C C13 4 0.1202 0.1686 0.5789 1.0
C C14 4 0.1606 0.0822 0.5379 1.0
C C15 4 0.2090 0.6064 0.4706 1.0
C C16 4 0.2152 0.2368 0.5355 1.0
C C17 4 0.2636 0.5125 0.4583 1.0
C C18 4 0.2983 0.0679 0.4530 1.0
C C19 4 0.3901 0.1383 0.4128 1.0
N N20 4 0.3470 0.2201 0.4545 1.0
O O21 4 0.2060 0.0488 0.0361 1.0
O O22 4 0.2426 0.6409 0.8220 1.0
O O23 4 0.2788 0.7326 0.1043 1.0
O O24 4 0.3825 0.5050 0.3514 1.0
O O25 4 0.4776 0.6483 0.6311 1.0
]
|
[0.218,0.298,0.442,0.293,0.267,0.593,0.315,0.367,0.757,0.377,0.27,0.371,0.171,0.553,0.376,0.293,0.423,0.232,0.351,0.7,1.0,0.618,0.461,0.354,0.344,0.327,0.259,0.24,0.221,0.219,0.216,0.209,0.209,0.208,0.199,0.196,0.19,0.188,0.187,0.176]
|
COD
|
2233293
|
C15H20N2O6S
|
data_[H80C60S4N8O24]
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 [7.7383]
_cell_length_b [20.7319]
_cell_length_c [11.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15S(NO3)2]
_chemical_formula_sum '[H80 C60 S4 N8 O24]'
_cell_volume [1709.5924]
_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 0.0033 0.0277 0.1507 1.0
H H1 4 0.0060 0.1593 0.2129 1.0
H H2 4 0.0581 0.0292 0.7075 1.0
H H3 4 0.0743 0.5841 0.4471 1.0
H H4 4 0.1059 0.5781 0.0640 1.0
H H5 4 0.1174 0.2125 0.9966 1.0
H H6 4 0.1449 0.0554 0.3847 1.0
H H7 4 0.1568 0.1283 0.4235 1.0
H H8 4 0.1595 0.0306 0.6199 1.0
H H9 4 0.1610 0.6561 0.8177 1.0
H H10 4 0.1787 0.6344 0.1619 1.0
H H11 4 0.1912 0.1185 0.2385 1.0
H H12 4 0.2155 0.7159 0.5802 1.0
H H13 4 0.3309 0.5281 0.4327 1.0
H H14 4 0.3327 0.6017 0.4036 1.0
H H15 4 0.3528 0.7187 0.9884 1.0
H H16 4 0.3980 0.0826 0.7660 1.0
H H17 4 0.4491 0.0275 0.1667 1.0
H H18 4 0.4596 0.5525 0.0030 1.0
H H19 4 0.4984 0.0971 0.2234 1.0
C C20 4 0.0607 0.5693 0.3664 1.0
C C21 4 0.0613 0.2395 0.0333 1.0
C C22 4 0.0631 0.1166 0.2342 1.0
C C23 4 0.0799 0.0968 0.3606 1.0
C C24 4 0.0958 0.1820 0.6909 1.0
C C25 4 0.1039 0.6819 0.8555 1.0
C C26 4 0.1197 0.5920 0.1452 1.0
C C27 4 0.1371 0.7414 0.5119 1.0
C C28 4 0.1750 0.2221 0.6332 1.0
C C29 4 0.1812 0.0239 0.7056 1.0
C C30 4 0.2189 0.7198 0.9571 1.0
C C31 4 0.2548 0.5451 0.2458 1.0
C C32 4 0.2613 0.5618 0.3729 1.0
C C33 4 0.4633 0.5522 0.2608 1.0
C C34 4 0.4837 0.5300 0.1485 1.0
S S35 4 0.2374 0.1357 0.8272 1.0
N N36 4 0.3172 0.0729 0.7864 1.0
N N37 4 0.3849 0.2255 0.6750 1.0
O O38 4 0.1074 0.1140 0.8737 1.0
O O39 4 0.4004 0.1744 0.9039 1.0
O O40 4 0.4434 0.5698 0.0592 1.0
O O41 4 0.4618 0.2222 0.1975 1.0
O O42 4 0.4623 0.5269 0.8552 1.0
O O43 4 0.4707 0.1754 0.6810 1.0
]
|
[0.381,0.181,0.377,0.095,0.294,0.346,0.494,0.396,0.161,0.637,0.15,0.481,0.413,0.322,0.238,0.518,0.371,0.544,0.467,0.223,1.0,0.906,0.866,0.739,0.562,0.424,0.403,0.398,0.365,0.363,0.347,0.346,0.343,0.33,0.325,0.321,0.298,0.252,0.251,0.245]
|
COD
|
2022148
|
C17H15N3O3
|
data_[H60C68N12O12]
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 [11.1518]
_cell_length_b [9.3143]
_cell_length_c [14.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17(NO)3]
_chemical_formula_sum '[H60 C68 N12 O12]'
_cell_volume [1462.4569]
_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 0.0284 0.7131 0.9645 1.0
H H1 4 0.0554 0.6980 0.8577 1.0
H H2 4 0.0622 0.1163 0.3367 1.0
H H3 4 0.0886 0.1403 0.8693 1.0
H H4 4 0.1333 0.5211 0.1998 1.0
H H5 4 0.1623 0.7410 0.9410 1.0
H H6 4 0.2662 0.2018 0.7306 1.0
H H7 4 0.2981 0.2009 0.9688 1.0
H H8 4 0.3024 0.6705 0.2027 1.0
H H9 4 0.3030 0.0975 0.8196 1.0
H H10 4 0.3062 0.1038 0.5707 1.0
H H11 4 0.3513 0.6246 0.0196 1.0
H H12 4 0.3854 0.6582 0.8621 1.0
H H13 4 0.4060 0.1661 0.7665 1.0
H H14 4 0.4112 0.5870 0.4622 1.0
C C15 4 0.0065 0.6769 0.1644 1.0
C C16 4 0.0089 0.1786 0.8555 1.0
C C17 4 0.0714 0.0674 0.1193 1.0
C C18 4 0.0756 0.7487 0.4174 1.0
C C19 4 0.0909 0.5878 0.6444 1.0
C C20 4 0.1225 0.6204 0.1859 1.0
C C21 4 0.2090 0.6447 0.6664 1.0
C C22 4 0.2232 0.7095 0.1873 1.0
C C23 4 0.3154 0.2064 0.4463 1.0
C C24 4 0.3189 0.5587 0.6595 1.0
C C25 4 0.3207 0.0901 0.5073 1.0
C C26 4 0.3268 0.1827 0.7865 1.0
C C27 4 0.3350 0.1903 0.3523 1.0
C C28 4 0.3470 0.5455 0.9771 1.0
C C29 4 0.3599 0.0517 0.3231 1.0
C C30 4 0.3670 0.5655 0.8838 1.0
C C31 4 0.3800 0.5420 0.5831 1.0
N N32 4 0.3813 0.0275 0.2272 1.0
N N33 4 0.4731 0.0500 0.1067 1.0
N N34 4 0.4749 0.0926 0.1958 1.0
O O35 4 0.0468 0.5985 0.4010 1.0
O O36 4 0.1504 0.1547 0.1174 1.0
O O37 4 0.3512 0.6018 0.4973 1.0
]
|
[0.301,0.319,0.354,0.244,0.453,0.308,0.208,0.281,0.367,0.161,0.293,0.277,0.393,0.388,0.254,0.429,0.342,0.811,0.661,0.494,1.0,0.759,0.611,0.52,0.433,0.377,0.363,0.346,0.327,0.318,0.278,0.277,0.259,0.256,0.247,0.222,0.219,0.217,0.215,0.171]
|
COD
|
2239083
|
C16H18N6O5
|
data_[H288C256N96O80]
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 [Fdd2]
_cell_length_a [38.3070]
_cell_length_b [46.0500]
_cell_length_c [3.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H18C16N6O5]
_chemical_formula_sum '[H288 C256 N96 O80]'
_cell_volume [6673.7061]
_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 16 0.0014 0.3552 0.7289 1.0
H H1 16 0.0019 0.2323 0.3205 1.0
H H2 16 0.0132 0.4063 0.4353 1.0
H H3 16 0.0206 0.0404 0.2233 1.0
H H4 16 0.0250 0.4145 0.0421 1.0
H H5 16 0.0359 0.3838 0.2085 1.0
H H6 16 0.0461 0.4932 0.7839 1.0
H H7 16 0.0470 0.0918 0.4000 0.7
H H8 16 0.0564 0.2287 0.6040 1.0
H H9 16 0.0579 0.0750 0.4911 0.3
H H10 16 0.0822 0.1834 0.6767 1.0
H H11 16 0.0843 0.4508 0.6282 1.0
H H12 16 0.0879 0.2827 0.2426 1.0
H H13 16 0.0923 0.3821 0.4981 1.0
H H14 16 0.0965 0.2373 0.1107 1.0
H H15 16 0.1017 0.3973 0.1302 1.0
H H16 16 0.1032 0.3317 0.2295 1.0
H H17 16 0.1126 0.0909 0.8070 1.0
H H18 16 0.1145 0.4115 0.4939 1.0
C C19 16 0.0043 0.3112 0.7360 1.0
C C20 16 0.0107 0.1620 0.2957 1.0
C C21 16 0.0125 0.2139 0.3538 1.0
C C22 16 0.0319 0.4044 0.2600 1.0
C C23 16 0.0390 0.3097 0.5547 1.0
C C24 16 0.0422 0.0363 0.3350 1.0
C C25 16 0.0432 0.1598 0.4520 1.0
C C26 16 0.0449 0.2117 0.5214 1.0
C C27 16 0.0592 0.1309 0.5120 1.0
C C28 16 0.0600 0.1848 0.5660 1.0
C C29 16 0.0630 0.4432 0.5390 1.0
C C30 16 0.0868 0.0120 0.5326 1.0
C C31 16 0.0904 0.0412 0.6040 1.0
C C32 16 0.0956 0.4007 0.3780 1.0
C C33 16 0.1135 0.2511 0.0390 1.0
C C34 16 0.1208 0.0501 0.7880 1.0
N N35 16 0.0556 0.0094 0.3618 1.0
N N36 16 0.0619 0.0562 0.4781 1.0
N N37 16 0.0637 0.4173 0.3975 1.0
N N38 16 0.1071 0.2785 0.1254 1.0
N N39 16 0.1091 0.4906 0.1145 1.0
N N40 16 0.1225 0.3272 0.1167 1.0
O O41 16 0.0366 0.4585 0.5652 1.0
O O42 16 0.0409 0.1094 0.3921 1.0
O O43 16 0.0490 0.2834 0.4762 1.0
O O44 16 0.0553 0.3316 0.4830 1.0
O O45 16 0.0876 0.1282 0.6562 1.0
]
|
[0.661,0.842,0.901,0.522,0.417,0.539,0.352,0.863,0.838,0.56,0.848,0.292,0.431,0.73,0.602,0.735,0.602,0.602,0.263,0.539,1.0,0.677,0.634,0.561,0.484,0.474,0.47,0.366,0.362,0.353,0.301,0.28,0.265,0.222,0.214,0.211,0.208,0.191,0.185,0.179]
|
COD
|
2012032
|
C18H28CaN12O13
|
data_[Ca4H112C72N48O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [12.7815]
_cell_length_b [7.7010]
_cell_length_c [26.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH28C18N12O13]
_chemical_formula_sum '[Ca4 H112 C72 N48 O52]'
_cell_volume [2569.6572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2383 0.7500 1.0
H H1 8 0.0035 0.2255 0.1217 1.0
H H2 8 0.0043 0.2409 0.5628 1.0
H H3 8 0.0168 0.3523 0.3322 1.0
H H4 8 0.0202 0.0568 0.5908 1.0
H H5 8 0.0522 0.2019 0.8871 1.0
H H6 8 0.0649 0.3452 0.4823 1.0
H H7 8 0.1012 0.4193 0.4334 1.0
H H8 8 0.1325 0.0102 0.8609 1.0
H H9 8 0.1362 0.3843 0.2625 0.5
H H10 8 0.1535 0.3596 0.8252 0.5
H H11 8 0.1714 0.4877 0.7994 0.5
H H12 8 0.1735 0.3326 0.1271 1.0
H H13 8 0.1753 0.0539 0.7605 0.5
H H14 8 0.2164 0.3108 0.7864 0.5
H H15 8 0.2176 0.2594 0.6253 1.0
H H16 8 0.2248 0.1804 0.3206 1.0
H H17 8 0.2380 0.2022 0.7738 0.5
C C18 8 0.0297 0.1513 0.9183 1.0
C C19 8 0.0362 0.2763 0.1543 1.0
C C20 8 0.0645 0.1298 0.1925 1.0
C C21 8 0.1296 0.1138 0.0032 1.0
C C22 8 0.1389 0.4545 0.6582 1.0
C C23 8 0.1993 0.4586 0.4931 1.0
C C24 8 0.1997 0.0093 0.4294 1.0
C C25 8 0.2248 0.0524 0.0334 1.0
C C26 8 0.2382 0.3623 0.6467 1.0
N N27 8 0.1121 0.4013 0.4667 1.0
N N28 8 0.1224 0.0826 0.9507 1.0
N N29 8 0.1253 0.3810 0.1439 1.0
N N30 8 0.1874 0.0356 0.3793 1.0
N N31 8 0.2131 0.4287 0.5436 1.0
N N32 8 0.2328 0.0941 0.0831 1.0
O O33 8 0.0013 0.0077 0.3084 1.0
O O34 8 0.0587 0.1910 0.0218 1.0
O O35 8 0.0750 0.3728 0.6806 1.0
O O36 8 0.1167 0.4818 0.2778 0.5
O O37 8 0.1476 0.1413 0.2223 1.0
O O38 8 0.1553 0.3014 0.7977 0.5
O O39 8 0.1743 0.1583 0.7750 0.5
O O40 8 0.1858 0.4599 0.8879 1.0
]
|
[0.329,0.526,0.538,0.561,0.312,0.824,0.306,0.371,0.53,0.92,0.965,0.852,0.47,0.315,0.418,0.301,0.401,0.613,0.841,0.306,1.0,0.847,0.791,0.719,0.717,0.624,0.568,0.521,0.521,0.495,0.486,0.465,0.416,0.413,0.402,0.394,0.382,0.362,0.338,0.331]
|
COD
|
2103242
|
C12H9ClO
|
data_[H144C192Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.2110]
_cell_length_b [11.9620]
_cell_length_c [19.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12ClO]
_chemical_formula_sum '[H144 C192 Cl16 O16]'
_cell_volume [4017.7699]
_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 0.0077 0.2218 0.4421 1.0
H H1 4 0.0165 0.5308 0.0553 1.0
H H2 4 0.0193 0.5001 0.7156 1.0
H H3 4 0.0436 0.6890 0.7317 1.0
H H4 4 0.0604 0.1369 0.6327 1.0
H H5 4 0.0629 0.1268 0.3024 1.0
H H6 4 0.0802 0.1729 0.1222 1.0
H H7 4 0.0861 0.6817 0.4310 1.0
H H8 4 0.1000 0.0116 0.9381 1.0
H H9 4 0.1361 0.0629 0.4016 1.0
H H10 4 0.1546 0.6738 0.2403 1.0
H H11 4 0.1693 0.0196 0.7478 1.0
H H12 4 0.1794 0.1069 0.0599 1.0
H H13 4 0.1902 0.5886 0.9581 1.0
H H14 4 0.2204 0.1857 0.2294 1.0
H H15 4 0.2207 0.7242 0.6209 1.0
H H16 4 0.2320 0.5057 0.7486 1.0
H H17 4 0.2446 0.5845 0.1156 1.0
H H18 4 0.2578 0.2330 0.0074 1.0
H H19 4 0.2795 0.6430 0.8906 1.0
H H20 4 0.2811 0.0815 0.4869 1.0
H H21 4 0.2908 0.0293 0.8928 1.0
H H22 4 0.3271 0.6736 0.3733 1.0
H H23 4 0.3455 0.0408 0.3935 1.0
H H24 4 0.3456 0.6223 0.0309 1.0
H H25 4 0.3626 0.1884 0.8721 1.0
H H26 4 0.3747 0.5540 0.2930 1.0
H H27 4 0.3948 0.0188 0.0873 1.0
H H28 4 0.4007 0.0404 0.5814 1.0
H H29 4 0.4017 0.6828 0.6691 1.0
H H30 4 0.4111 0.6263 0.1908 1.0
H H31 4 0.4254 0.7281 0.5104 1.0
H H32 4 0.4521 0.2058 0.2150 1.0
H H33 4 0.4636 0.0130 0.2338 1.0
H H34 4 0.4649 0.5523 0.8904 1.0
H H35 4 0.4671 0.1774 0.0656 1.0
C C36 4 0.0438 0.6939 0.0691 1.0
C C37 4 0.0475 0.5258 0.7568 1.0
C C38 4 0.0587 0.5806 0.0674 1.0
C C39 4 0.0624 0.6379 0.7666 1.0
C C40 4 0.0741 0.0493 0.3080 1.0
C C41 4 0.1008 0.1628 0.6072 1.0
C C42 4 0.1025 0.6414 0.3934 1.0
C C43 4 0.1042 0.6793 0.8260 1.0
C C44 4 0.1048 0.7342 0.5874 1.0
C C45 4 0.1110 0.5266 0.3978 1.0
C C46 4 0.1124 0.2242 0.1011 1.0
C C47 4 0.1169 0.0115 0.3670 1.0
C C48 4 0.1178 0.6991 0.3342 1.0
C C49 4 0.1316 0.6007 0.8753 1.0
C C50 4 0.1331 0.5369 0.0827 1.0
C C51 4 0.1356 0.0320 0.8437 1.0
C C52 4 0.1432 0.6364 0.2808 1.0
C C53 4 0.1470 0.0849 0.5768 1.0
C C54 4 0.1521 0.5214 0.2849 1.0
C C55 4 0.1711 0.1850 0.0639 1.0
C C56 4 0.1794 0.7258 0.1062 1.0
C C57 4 0.1933 0.6121 0.1033 1.0
C C58 4 0.2051 0.1267 0.5388 1.0
C C59 4 0.2175 0.2404 0.5328 1.0
C C60 4 0.2699 0.1504 0.2304 1.0
C C61 4 0.2771 0.0369 0.2418 1.0
C C62 4 0.3266 0.0599 0.9280 1.0
C C63 4 0.3352 0.2115 0.2204 1.0
C C64 4 0.3352 0.6853 0.8175 1.0
C C65 4 0.3364 0.0108 0.9919 1.0
C C66 4 0.3419 0.7025 0.3315 1.0
C C67 4 0.3491 0.5162 0.7435 1.0
C C68 4 0.3567 0.6384 0.7573 1.0
C C69 4 0.3695 0.1540 0.9160 1.0
C C70 4 0.3702 0.6319 0.2840 1.0
C C71 4 0.3858 0.7116 0.7106 1.0
C C72 4 0.3884 0.0534 0.0435 1.0
C C73 4 0.3919 0.6747 0.2235 1.0
C C74 4 0.4004 0.6174 0.0427 1.0
C C75 4 0.4073 0.1623 0.2217 1.0
C C76 4 0.4140 0.0478 0.2331 1.0
C C77 4 0.4229 0.1996 0.9667 1.0
C C78 4 0.4311 0.1476 0.0303 1.0
C C79 4 0.4332 0.5209 0.0725 1.0
C C80 4 0.4396 0.1033 0.4240 1.0
C C81 4 0.4482 0.7059 0.0306 1.0
C C82 4 0.4710 0.2020 0.4531 1.0
C C83 4 0.4872 0.0139 0.4109 1.0
Cl Cl84 4 0.0873 0.5910 0.5873 1.0
Cl Cl85 4 0.1452 0.1770 0.8491 1.0
Cl Cl86 4 0.2802 0.6059 0.5087 1.0
Cl Cl87 4 0.3269 0.1442 0.7072 1.0
O O88 4 0.1781 0.6412 0.9326 1.0
O O89 4 0.2483 0.0498 0.5062 1.0
O O90 4 0.3092 0.6121 0.8650 1.0
O O91 4 0.3591 0.0973 0.4114 1.0
]
|
[0.332,0.218,0.261,0.321,0.358,0.348,0.261,0.304,0.33,0.316,0.516,0.426,0.43,0.384,0.391,0.443,0.347,0.545,0.672,0.216,1.0,0.867,0.832,0.719,0.41,0.366,0.318,0.313,0.234,0.223,0.217,0.202,0.198,0.194,0.19,0.188,0.188,0.18,0.171,0.171]
|
COD
|
2233664
|
C8H12CoO7
|
data_[Co8H96C64O56]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [10.3794]
_cell_length_b [18.9830]
_cell_length_c [10.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [CoH12C8O7]
_chemical_formula_sum '[Co8 H96 C64 O56]'
_cell_volume [2069.2513]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.2397 0.0334 0.2493 1.0
H H1 8 0.0346 0.4202 0.3480 1.0
H H2 8 0.0478 0.6413 0.5510 1.0
H H3 8 0.0483 0.0731 0.8026 1.0
H H4 8 0.0508 0.2376 0.7273 1.0
H H5 8 0.0728 0.7777 0.3738 1.0
H H6 8 0.0843 0.1013 0.0727 1.0
H H7 8 0.0895 0.2953 0.4224 1.0
H H8 8 0.1110 0.3110 0.2760 1.0
H H9 8 0.1121 0.0858 0.7089 1.0
H H10 8 0.2080 0.0569 0.0369 1.0
H H11 8 0.2148 0.2878 0.0023 1.0
H H12 8 0.2465 0.7927 0.7597 1.0
C C13 8 0.0217 0.6208 0.3584 1.0
C C14 8 0.0475 0.3092 0.3437 1.0
C C15 8 0.0633 0.2590 0.8103 1.0
C C16 8 0.0990 0.6203 0.4824 1.0
C C17 8 0.1443 0.4530 0.0216 1.0
C C18 8 0.1514 0.1341 0.4561 1.0
C C19 8 0.1804 0.3096 0.8104 1.0
C C20 8 0.2162 0.3297 0.9480 1.0
O O21 8 0.0868 0.8575 0.0548 1.0
O O22 8 0.1138 0.0991 0.3609 1.0
O O23 8 0.1226 0.0614 0.7759 1.0
O O24 8 0.1228 0.3742 0.7617 1.0
O O25 8 0.1470 0.4663 0.1378 1.0
O O26 8 0.1588 0.0833 0.0806 1.0
O O27 8 0.1779 0.4951 0.9348 1.0
]
|
[0.927,0.771,0.341,0.214,0.208,0.421,0.208,0.336,0.421,0.217,0.368,0.569,0.216,0.537,0.799,0.569,0.483,0.89,0.709,0.379,1.0,0.965,0.908,0.875,0.777,0.721,0.718,0.688,0.67,0.664,0.656,0.637,0.5,0.487,0.471,0.456,0.455,0.451,0.44,0.426]
|
COD
|
2208651
|
C36H40N2O2
|
data_[H80.0C72.0N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [10.4213]
_cell_length_b [22.7290]
_cell_length_c [6.3769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H20C18NO]
_chemical_formula_sum '[H80.0 C72.0 N4 O4]'
_cell_volume [1510.4691]
_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 0.0015 0.0784 0.1131 1.0
H H1 4 0.0196 0.4501 0.1169 1.0
H H2 4 0.0214 0.6824 0.0379 0.621
H H3 4 0.0215 0.8101 0.6352 1.0
H H4 4 0.0217 0.6610 0.3921 0.621
H H5 4 0.0306 0.3336 0.3992 0.379
H H6 4 0.0329 0.2070 0.0198 0.379
H H7 4 0.0443 0.7087 0.5730 0.621
H H8 4 0.0482 0.7475 0.9520 0.621
H H9 4 0.0620 0.2759 0.9989 0.379
H H10 4 0.0804 0.6973 0.5331 0.379
H H11 4 0.0814 0.7480 0.9710 0.379
H H12 4 0.0838 0.0532 0.7862 1.0
H H13 4 0.1075 0.2421 0.5240 0.379
H H14 4 0.1100 0.4506 0.5690 1.0
H H15 4 0.1137 0.6669 0.3135 0.379
H H16 4 0.1394 0.0911 0.3925 1.0
H H17 4 0.1421 0.2133 0.1839 0.621
H H18 4 0.1421 0.8888 0.7457 1.0
H H19 4 0.1425 0.2046 0.3197 0.379
H H20 4 0.1432 0.5702 0.6434 1.0
H H21 4 0.1471 0.3868 0.0098 1.0
H H22 4 0.1473 0.2331 0.4246 0.621
H H23 4 0.1587 0.6920 0.4164 0.621
H H24 4 0.1600 0.7116 0.0674 0.621
H H25 4 0.1636 0.2810 0.2428 0.621
H H26 4 0.1697 0.2738 0.3244 0.379
H H27 4 0.1981 0.5342 0.2522 1.0
H H28 4 0.2012 0.8102 0.0817 1.0
C C29 4 0.0000 0.2466 0.0468 0.379
C C30 4 0.0100 0.5340 0.9790 1.0
C C31 4 0.0236 0.7457 0.2816 1.0
C C32 4 0.0490 0.6893 0.3910 0.379
C C33 4 0.0660 0.6977 0.4290 0.621
C C34 4 0.0675 0.7193 0.0641 0.621
C C35 4 0.0847 0.8257 0.5433 1.0
C C36 4 0.0910 0.0721 0.0958 1.0
C C37 4 0.0994 0.7998 0.3460 1.0
C C38 4 0.1113 0.2430 0.3700 0.379
C C39 4 0.1200 0.2446 0.2830 0.621
C C40 4 0.1394 0.0564 0.9037 1.0
C C41 4 0.1470 0.3999 0.8683 1.0
C C42 4 0.1488 0.5500 0.9503 1.0
C C43 4 0.1566 0.8723 0.6108 1.0
C C44 4 0.1719 0.0785 0.2608 1.0
C C45 4 0.1896 0.8257 0.2187 1.0
C C46 4 0.1983 0.5666 0.7614 1.0
C C47 4 0.2309 0.5453 0.1190 1.0
C C48 4 0.2355 0.3733 0.7212 1.0
C C49 4 0.2494 0.3955 0.5188 1.0
N N50 4 0.0687 0.4405 0.8145 1.0
O O51 4 0.1740 0.4395 0.4486 1.0
]
|
[0.585,0.248,0.806,0.499,0.608,0.582,0.194,0.425,0.366,0.416,0.414,0.104,0.774,0.245,0.325,0.385,0.428,0.368,0.676,0.484,1.0,0.73,0.627,0.51,0.501,0.433,0.411,0.371,0.339,0.325,0.267,0.264,0.17,0.168,0.156,0.141,0.123,0.12,0.104,0.098]
|
COD
|
1548796
|
O2Te
|
data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3433]
_cell_length_b [4.8809]
_cell_length_c [8.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [181.6094]
_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
[
Te Te0 4 0.1370 0.9698 0.1012 1.0
O O1 4 0.1778 0.7704 0.2822 1.0
O O2 4 0.2347 0.6398 0.9621 1.0
]
|
[0.472,0.721,0.462,0.721,0.308,0.255,0.642,0.642,0.426,0.849,0.87,0.563,0.563,0.327,0.921,0.911,0.921,0.327,0.726,0.64,1.0,0.529,0.525,0.517,0.502,0.476,0.389,0.386,0.377,0.355,0.352,0.337,0.336,0.307,0.303,0.299,0.298,0.293,0.274,0.27]
|
COD
|
2017194
|
C24H24O10S
|
data_[H96C96S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3019]
_cell_length_b [8.2155]
_cell_length_c [23.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C24SO10]
_chemical_formula_sum '[H96 C96 S4 O40]'
_cell_volume [2379.5932]
_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 0.0207 0.5076 0.5512 1.0
H H1 4 0.0222 0.6331 0.2027 1.0
H H2 4 0.0277 0.7458 0.6016 1.0
H H3 4 0.0738 0.1934 0.2600 1.0
H H4 4 0.0983 0.0965 0.3162 1.0
H H5 4 0.1398 0.0412 0.7749 1.0
H H6 4 0.1437 0.2444 0.5512 1.0
H H7 4 0.1451 0.7011 0.3238 1.0
H H8 4 0.1604 0.1663 0.1479 1.0
H H9 4 0.1840 0.5373 0.0346 1.0
H H10 4 0.2447 0.6889 0.6739 1.0
H H11 4 0.2554 0.2242 0.9018 1.0
H H12 4 0.2600 0.6760 0.5119 1.0
H H13 4 0.2859 0.5187 0.7499 1.0
H H14 4 0.3267 0.5654 0.4711 1.0
H H15 4 0.3276 0.1690 0.3624 1.0
H H16 4 0.3516 0.1273 0.1473 1.0
H H17 4 0.3763 0.5101 0.0358 1.0
H H18 4 0.3791 0.1837 0.8957 1.0
H H19 4 0.3808 0.7199 0.4987 1.0
H H20 4 0.3833 0.6146 0.8272 1.0
H H21 4 0.4009 0.0521 0.7535 1.0
H H22 4 0.4393 0.6168 0.3298 1.0
H H23 4 0.4549 0.2194 0.5820 1.0
C C24 4 0.0074 0.1560 0.8832 1.0
C C25 4 0.0110 0.0135 0.9134 1.0
C C26 4 0.0508 0.1744 0.2981 1.0
C C27 4 0.0547 0.1696 0.8306 1.0
C C28 4 0.0618 0.6210 0.3913 1.0
C C29 4 0.1064 0.0343 0.8098 1.0
C C30 4 0.1103 0.6111 0.3390 1.0
C C31 4 0.1518 0.1668 0.5826 1.0
C C32 4 0.2071 0.2474 0.6333 1.0
C C33 4 0.2213 0.0238 0.5650 1.0
C C34 4 0.2847 0.7282 0.7049 1.0
C C35 4 0.2961 0.0023 0.6573 1.0
C C36 4 0.3091 0.6264 0.7507 1.0
C C37 4 0.3146 0.1803 0.1149 1.0
C C38 4 0.3199 0.6128 0.2057 1.0
C C39 4 0.3265 0.2302 0.3971 1.0
C C40 4 0.3306 0.0837 0.5448 1.0
C C41 4 0.3306 0.6323 0.5045 1.0
C C42 4 0.3533 0.1211 0.4458 1.0
C C43 4 0.3670 0.6835 0.7969 1.0
C C44 4 0.3681 0.5335 0.5533 1.0
C C45 4 0.3776 0.5555 0.2526 1.0
C C46 4 0.3836 0.1791 0.5933 1.0
C C47 4 0.4009 0.6565 0.2983 1.0
S S48 4 0.0594 0.6925 0.9270 1.0
O O49 4 0.0436 0.7224 0.9856 1.0
O O50 4 0.0455 0.1047 0.5987 1.0
O O51 4 0.1458 0.5921 0.9099 1.0
O O52 4 0.2291 0.1301 0.6771 1.0
O O53 4 0.2422 0.5810 0.1130 1.0
O O54 4 0.2875 0.0626 0.0721 1.0
O O55 4 0.3157 0.1824 0.4949 1.0
O O56 4 0.3960 0.0658 0.6396 1.0
O O57 4 0.4008 0.5043 0.9432 1.0
O O58 4 0.4572 0.5312 0.5746 1.0
]
|
[0.363,0.373,0.222,0.318,0.255,0.268,0.268,0.117,0.373,0.146,0.252,0.306,0.206,0.167,0.256,0.284,0.446,0.44,0.402,0.167,1.0,0.721,0.603,0.362,0.334,0.262,0.227,0.226,0.226,0.219,0.215,0.212,0.197,0.192,0.174,0.173,0.161,0.156,0.143,0.14]
|
COD
|
2222019
|
C9H10N2O3
|
data_[H40C36N8O12]
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 [12.7384]
_cell_length_b [5.0485]
_cell_length_c [18.3301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9N2O3]
_chemical_formula_sum '[H40 C36 N8 O12]'
_cell_volume [889.2937]
_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 0.0002 0.5338 0.7001 1.0
H H1 4 0.0035 0.6874 0.8845 1.0
H H2 4 0.1535 0.2459 0.5288 1.0
H H3 4 0.1681 0.6450 0.1323 1.0
H H4 4 0.1696 0.0171 0.9786 1.0
H H5 4 0.2085 0.6261 0.8569 1.0
H H6 4 0.3305 0.1297 0.5277 1.0
H H7 4 0.3997 0.6730 0.2910 1.0
H H8 4 0.4013 0.1806 0.6380 1.0
H H9 4 0.4054 0.1317 0.4244 1.0
C C10 4 0.0806 0.2250 0.6790 1.0
C C11 4 0.0814 0.0686 0.2285 1.0
C C12 4 0.2044 0.0153 0.3209 1.0
C C13 4 0.2164 0.1117 0.0404 1.0
C C14 4 0.2437 0.5782 0.6143 1.0
C C15 4 0.3113 0.1284 0.8055 1.0
C C16 4 0.3207 0.1661 0.3608 1.0
C C17 4 0.3515 0.2334 0.0744 1.0
C C18 4 0.4426 0.0211 0.0827 1.0
N N19 4 0.1922 0.0746 0.7157 1.0
N N20 4 0.4202 0.5393 0.3362 1.0
O O21 4 0.1387 0.7406 0.5804 1.0
O O22 4 0.3525 0.5823 0.6976 1.0
O O23 4 0.3947 0.6517 0.5208 1.0
]
|
[0.631,0.43,0.291,0.291,0.616,0.648,0.836,0.502,0.611,0.108,0.257,0.55,0.257,0.421,0.9,0.403,0.845,0.484,0.894,0.687,1.0,0.592,0.485,0.438,0.373,0.368,0.358,0.351,0.298,0.288,0.272,0.254,0.248,0.237,0.237,0.216,0.209,0.174,0.172,0.161]
|
COD
|
2218156
|
C11H11NO4
|
data_[H44C44N4O16]
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 [4.9655]
_cell_length_b [14.0840]
_cell_length_c [15.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11NO4]
_chemical_formula_sum '[H44 C44 N4 O16]'
_cell_volume [1035.0733]
_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 0.0052 0.1979 0.1514 1.0
H H1 4 0.0637 0.5816 0.8184 1.0
H H2 4 0.1531 0.5714 0.4443 1.0
H H3 4 0.2035 0.5190 0.0845 1.0
H H4 4 0.2424 0.6632 0.6512 1.0
H H5 4 0.2679 0.5554 0.9095 1.0
H H6 4 0.2927 0.6538 0.8638 1.0
H H7 4 0.2998 0.2327 0.0182 1.0
H H8 4 0.3211 0.1960 0.7290 1.0
H H9 4 0.3220 0.0166 0.9234 1.0
H H10 4 0.3388 0.5800 0.3735 1.0
C C11 4 0.0114 0.6378 0.0494 1.0
C C12 4 0.0289 0.7379 0.0741 1.0
C C13 4 0.1509 0.1762 0.1965 1.0
C C14 4 0.1771 0.0795 0.2163 1.0
C C15 4 0.2203 0.5386 0.3981 1.0
C C16 4 0.2342 0.7278 0.6385 1.0
C C17 4 0.2497 0.5878 0.8529 1.0
C C18 4 0.3399 0.2398 0.2434 1.0
C C19 4 0.3905 0.0478 0.2847 1.0
C C20 4 0.4210 0.6125 0.1667 1.0
C C21 4 0.4412 0.7100 0.1880 1.0
N N22 4 0.2112 0.5809 0.0976 1.0
O O23 4 0.0072 0.0104 0.1719 1.0
O O24 4 0.1742 0.1075 0.5127 1.0
O O25 4 0.2047 0.2014 0.9774 1.0
O O26 4 0.4359 0.5472 0.8037 1.0
]
|
[0.307,0.217,0.359,0.615,0.259,0.267,0.439,0.536,0.249,0.155,0.52,0.289,0.426,0.485,0.463,0.414,0.562,0.15,0.276,0.582,1.0,0.443,0.331,0.261,0.174,0.165,0.156,0.152,0.143,0.141,0.135,0.134,0.129,0.121,0.117,0.103,0.096,0.096,0.093,0.092]
|
COD
|
2201937
|
C16H16N4O2
|
data_[H64C64N16O8]
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 [10.5200]
_cell_length_b [14.0200]
_cell_length_c [11.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8N2O]
_chemical_formula_sum '[H64 C64 N16 O8]'
_cell_volume [1489.6621]
_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 0.0133 0.7203 0.7304 1.0
H H1 4 0.0198 0.5284 0.7720 1.0
H H2 4 0.0862 0.5269 0.4218 1.0
H H3 4 0.1197 0.0785 0.9725 1.0
H H4 4 0.1292 0.1882 0.6698 1.0
H H5 4 0.1351 0.5672 0.0160 1.0
H H6 4 0.1691 0.6716 0.6696 1.0
H H7 4 0.1908 0.0343 0.8870 1.0
H H8 4 0.2927 0.1678 0.5391 1.0
H H9 4 0.3071 0.6069 0.9522 1.0
H H10 4 0.3119 0.0566 0.3199 1.0
H H11 4 0.3416 0.6412 0.6006 1.0
H H12 4 0.3763 0.0533 0.7545 1.0
H H13 4 0.3843 0.5743 0.3878 1.0
H H14 4 0.4748 0.5609 0.8493 1.0
H H15 4 0.4770 0.2440 0.0202 1.0
C C16 4 0.0198 0.6621 0.1424 1.0
C C17 4 0.1067 0.0360 0.9007 1.0
C C18 4 0.1318 0.6935 0.1021 1.0
C C19 4 0.1709 0.2479 0.6938 1.0
C C20 4 0.1756 0.6274 0.0351 1.0
C C21 4 0.1956 0.7187 0.6258 1.0
C C22 4 0.2796 0.6522 0.9974 1.0
C C23 4 0.2829 0.2248 0.1595 1.0
C C24 4 0.2996 0.7010 0.5838 1.0
C C25 4 0.3286 0.2260 0.5791 1.0
C C26 4 0.3665 0.1393 0.1990 1.0
C C27 4 0.3724 0.0611 0.2788 1.0
C C28 4 0.4402 0.0043 0.7670 1.0
C C29 4 0.4441 0.5711 0.3459 1.0
C C30 4 0.4594 0.1428 0.1387 1.0
C C31 4 0.4692 0.5090 0.7954 1.0
N N32 4 0.0233 0.2239 0.2907 1.0
N N33 4 0.1291 0.1936 0.2575 1.0
N N34 4 0.3431 0.7357 0.0208 1.0
N N35 4 0.4334 0.2257 0.0663 1.0
O O36 4 0.0031 0.5677 0.7127 1.0
O O37 4 0.0297 0.0813 0.3857 1.0
]
|
[0.294,0.22,0.25,0.174,0.342,0.195,0.359,0.207,0.55,0.395,0.605,0.174,0.323,0.207,0.521,0.14,0.389,0.515,0.352,0.527,1.0,0.855,0.361,0.293,0.258,0.221,0.22,0.176,0.147,0.129,0.116,0.112,0.103,0.103,0.101,0.101,0.098,0.095,0.091,0.091]
|
COD
|
2008593
|
C14H15N3O3
|
data_[H60C56N12O12]
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 [7.3875]
_cell_length_b [12.4718]
_cell_length_c [14.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14(NO)3]
_chemical_formula_sum '[H60 C56 N12 O12]'
_cell_volume [1357.7119]
_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 0.0110 0.1935 0.1073 1.0
H H1 4 0.0870 0.2228 0.2113 1.0
H H2 4 0.0970 0.7219 0.1694 1.0
H H3 4 0.1200 0.7499 0.3249 1.0
H H4 4 0.1610 0.0875 0.7552 1.0
H H5 4 0.1880 0.6717 0.0269 1.0
H H6 4 0.1990 0.5817 0.5810 1.0
H H7 4 0.2090 0.0250 0.9485 1.0
H H8 4 0.2440 0.1393 0.6127 1.0
H H9 4 0.2890 0.1014 0.4605 1.0
H H10 4 0.3390 0.0867 0.3232 1.0
H H11 4 0.3680 0.2168 0.8932 1.0
H H12 4 0.4590 0.2193 0.8158 1.0
H H13 4 0.4700 0.6455 0.2830 1.0
H H14 4 0.4760 0.7422 0.4163 1.0
C C15 4 0.0218 0.6982 0.3302 1.0
C C16 4 0.1177 0.5707 0.2241 1.0
C C17 4 0.1245 0.6479 0.1565 1.0
C C18 4 0.1630 0.0350 0.7080 1.0
C C19 4 0.1781 0.6176 0.0731 1.0
C C20 4 0.2139 0.0640 0.6246 1.0
C C21 4 0.2232 0.5118 0.0556 1.0
C C22 4 0.2726 0.5147 0.5831 1.0
C C23 4 0.2741 0.0250 0.4682 1.0
C C24 4 0.2755 0.0482 0.0062 1.0
C C25 4 0.3517 0.5448 0.7490 1.0
C C26 4 0.3651 0.0216 0.1650 1.0
C C27 4 0.4583 0.1740 0.0837 1.0
C C28 4 0.4614 0.1170 0.1643 1.0
N N29 4 0.2979 0.5389 0.9031 1.0
N N30 4 0.3337 0.0132 0.3242 1.0
N N31 4 0.3647 0.1416 0.0056 1.0
O O32 4 0.0708 0.5908 0.3091 1.0
O O33 4 0.3505 0.6434 0.7460 1.0
O O34 4 0.3712 0.2477 0.3403 1.0
]
|
[0.313,0.316,0.586,0.281,0.269,0.314,0.223,0.281,0.471,0.505,0.298,0.278,0.2,0.133,0.278,0.247,0.298,0.366,0.858,0.42,1.0,0.857,0.765,0.532,0.476,0.442,0.44,0.41,0.397,0.388,0.33,0.292,0.284,0.232,0.226,0.223,0.223,0.22,0.219,0.218]
|
COD
|
2233103
|
C18H20N2O2
|
data_[H40C36N4O4]
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 [10.8680]
_cell_length_b [5.1693]
_cell_length_c [13.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H10C9NO]
_chemical_formula_sum '[H40 C36 N4 O4]'
_cell_volume [730.6132]
_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 0.0306 0.3800 0.5463 1.0
H H1 2 0.0346 0.6623 0.8607 1.0
H H2 2 0.0409 0.7779 0.6935 1.0
H H3 2 0.0416 0.5220 0.0693 1.0
H H4 2 0.0736 0.9668 0.1795 1.0
H H5 2 0.0741 0.1019 0.3498 1.0
H H6 2 0.1368 0.1868 0.5902 1.0
H H7 2 0.1630 0.5059 0.4158 1.0
H H8 2 0.1813 0.5904 0.0983 1.0
H H9 2 0.1953 0.4168 0.8380 1.0
H H10 2 0.2456 0.9545 0.9079 1.0
H H11 2 0.2527 0.2656 0.7635 1.0
H H12 2 0.2665 0.1617 0.2955 1.0
H H13 2 0.3130 0.7934 0.3825 1.0
H H14 2 0.3141 0.4058 0.2491 1.0
H H15 2 0.4143 0.6637 0.9606 1.0
H H16 2 0.4274 0.9457 0.6871 1.0
H H17 2 0.4450 0.0183 0.5152 1.0
H H18 2 0.4526 0.9031 0.2559 1.0
H H19 2 0.4843 0.1435 0.8658 1.0
C C20 2 0.0002 0.1190 0.2956 1.0
C C21 2 0.0385 0.1300 0.1929 1.0
C C22 2 0.1083 0.3610 0.5963 1.0
C C23 2 0.1237 0.4480 0.0931 1.0
C C24 2 0.2051 0.4200 0.7681 1.0
C C25 2 0.2051 0.5490 0.5724 1.0
C C26 2 0.2171 0.5950 0.4717 1.0
C C27 2 0.2509 0.1050 0.0528 1.0
C C28 2 0.2614 0.2560 0.2327 1.0
C C29 2 0.2853 0.6770 0.6506 1.0
C C30 2 0.2884 0.9450 0.9789 1.0
C C31 2 0.3057 0.7660 0.4522 1.0
C C32 2 0.3103 0.0890 0.1566 1.0
C C33 2 0.3740 0.8540 0.6314 1.0
C C34 2 0.3841 0.8980 0.5301 1.0
C C35 2 0.3873 0.7730 0.0099 1.0
C C36 2 0.4095 0.9160 0.1850 1.0
C C37 2 0.4469 0.7620 0.1127 1.0
N N38 2 0.0853 0.4006 0.7006 1.0
N N39 2 0.1321 0.3366 0.1927 1.0
O O40 2 0.1492 0.2615 0.0162 1.0
O O41 2 0.2790 0.6444 0.7528 1.0
]
|
[0.397,0.244,0.273,0.132,0.607,0.232,0.656,0.385,0.612,0.841,0.614,0.774,0.244,0.305,0.264,0.409,0.756,0.497,0.506,0.533,1.0,0.735,0.639,0.462,0.447,0.43,0.344,0.314,0.247,0.213,0.174,0.171,0.163,0.162,0.141,0.125,0.125,0.123,0.122,0.122]
|
COD
|
2105453
|
C5H11NO7
|
data_[H44C20N4O28]
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 [11.9760]
_cell_length_b [6.0032]
_cell_length_c [11.1990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C5NO7]
_chemical_formula_sum '[H44 C20 N4 O28]'
_cell_volume [713.4568]
_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 0.0320 0.2045 0.8708 1.0
H H1 4 0.2200 0.6190 0.9769 1.0
H H2 4 0.2208 0.6988 0.2965 1.0
H H3 4 0.2384 0.0374 0.3885 1.0
H H4 4 0.2766 0.0066 0.9904 1.0
H H5 4 0.2880 0.2170 0.1820 1.0
H H6 4 0.3150 0.0340 0.6780 1.0
H H7 4 0.3446 0.5288 0.0150 1.0
H H8 4 0.3594 0.0835 0.9230 1.0
H H9 4 0.4167 0.5738 0.5491 1.0
H H10 4 0.4716 0.7479 0.7395 1.0
C C11 4 0.0117 0.7445 0.0024 1.0
C C12 4 0.0488 0.2419 0.1552 1.0
C C13 4 0.2991 0.7372 0.3769 1.0
C C14 4 0.3418 0.5371 0.4681 1.0
C C15 4 0.3915 0.6733 0.8322 1.0
N N16 4 0.2729 0.5744 0.9463 1.0
O O17 4 0.0254 0.7069 0.7992 1.0
O O18 4 0.0665 0.1948 0.9533 1.0
O O19 4 0.1168 0.6757 0.0681 1.0
O O20 4 0.1561 0.1784 0.2178 1.0
O O21 4 0.3350 0.1792 0.6720 1.0
O O22 4 0.4184 0.6933 0.2560 1.0
O O23 4 0.4364 0.0087 0.3626 1.0
]
|
[0.198,0.433,0.258,0.755,0.248,0.571,0.697,0.553,0.371,0.465,0.888,0.803,0.79,0.331,0.49,0.388,0.592,0.339,0.422,0.381,1.0,0.94,0.631,0.436,0.419,0.389,0.369,0.355,0.286,0.251,0.248,0.247,0.239,0.22,0.176,0.167,0.154,0.144,0.138,0.132]
|
COD
|
2222088
|
C11H10Cl4N2Pd
|
data_[H20Pd2C22N4Cl8]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7913]
_cell_length_b [9.1115]
_cell_length_c [10.1846]
_cell_angle_alpha [72.4810]
_cell_angle_beta [66.9830]
_cell_angle_gamma [81.4290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10PdC11(NCl2)2]
_chemical_formula_sum '[H20 Pd2 C22 N4 Cl8]'
_cell_volume [715.5755]
_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 0.0430 0.9290 0.3150 1.0
H H1 2 0.1010 0.8000 0.9800 1.0
H H2 2 0.1150 0.0870 0.5290 1.0
H H3 2 0.1260 0.5260 0.0520 1.0
H H4 2 0.2250 0.4880 0.6450 1.0
H H5 2 0.2660 0.7450 0.5580 1.0
H H6 2 0.2730 0.9300 0.0180 1.0
Pd Pd7 2 0.3211 0.2857 0.2113 1.0
H H8 2 0.3770 0.3170 0.7640 1.0
H H9 2 0.4380 0.8340 0.6240 1.0
H H10 2 0.4510 0.8090 0.1280 1.0
C C11 2 0.0507 0.1175 0.6220 1.0
C C12 2 0.1803 0.7475 0.0175 1.0
C C13 2 0.1884 0.5895 0.0665 1.0
C C14 2 0.2768 0.8325 0.0413 1.0
C C15 2 0.2997 0.5216 0.6573 1.0
C C16 2 0.3167 0.6777 0.6142 1.0
C C17 2 0.3831 0.7585 0.1120 1.0
C C18 2 0.3887 0.6010 0.1590 1.0
C C19 2 0.3931 0.4261 0.7325 1.0
C C20 2 0.4308 0.7355 0.6454 1.0
C C21 2 0.4959 0.5099 0.2384 1.0
N N22 2 0.2916 0.5169 0.1348 1.0
N N23 2 0.4786 0.3551 0.2803 1.0
Cl Cl24 2 0.0049 0.6878 0.4436 1.0
Cl Cl25 2 0.1458 0.2281 0.1186 1.0
Cl Cl26 2 0.1895 0.1016 0.7099 1.0
Cl Cl27 2 0.3685 0.0276 0.3040 1.0
]
|
[0.289,0.287,0.478,0.58,0.303,0.388,0.382,0.318,0.587,0.169,0.218,0.533,0.501,0.13,0.453,0.403,0.446,0.237,0.134,0.527,1.0,0.88,0.576,0.558,0.492,0.455,0.377,0.363,0.343,0.337,0.334,0.312,0.306,0.287,0.284,0.284,0.266,0.262,0.262,0.257]
|
COD
|
2018911
|
C48H52N2O6
|
data_[H208C192N8O24]
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 [12.0729]
_cell_length_b [29.1760]
_cell_length_c [11.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C24NO3]
_chemical_formula_sum '[H208 C192 N8 O24]'
_cell_volume [4162.0205]
_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 0.0225 0.6887 0.7072 1.0
H H1 4 0.0378 0.1322 0.4119 1.0
H H2 4 0.0461 0.5625 0.1982 1.0
H H3 4 0.0520 0.1297 0.2380 1.0
H H4 4 0.0600 0.5683 0.4330 1.0
H H5 4 0.0675 0.1225 0.6757 1.0
H H6 4 0.0700 0.7257 0.1210 1.0
H H7 4 0.0755 0.0275 0.7798 1.0
H H8 4 0.0821 0.1281 0.9315 1.0
H H9 4 0.0840 0.5223 0.4960 1.0
H H10 4 0.0896 0.6973 0.4952 1.0
H H11 4 0.1160 0.6102 0.8510 1.0
H H12 4 0.1479 0.7291 0.9405 1.0
H H13 4 0.1608 0.0986 0.0140 1.0
H H14 4 0.1651 0.5003 0.6597 0.561
H H15 4 0.1660 0.5916 0.5920 1.0
H H16 4 0.1861 0.6946 0.5850 1.0
H H17 4 0.1922 0.1079 0.8901 1.0
H H18 4 0.2091 0.5031 0.6856 0.439
H H19 4 0.2130 0.7071 0.3420 1.0
H H20 4 0.2150 0.5514 0.3190 1.0
H H21 4 0.2235 0.6045 0.1592 1.0
H H22 4 0.2269 0.1811 0.9210 1.0
H H23 4 0.2287 0.5025 0.3868 1.0
H H24 4 0.2485 0.7317 0.0308 1.0
H H25 4 0.2530 0.5925 0.4880 1.0
H H26 4 0.2610 0.1510 0.3250 0.38
H H27 4 0.2680 0.6814 0.8640 1.0
H H28 4 0.2699 0.2465 0.9336 1.0
H H29 4 0.2777 0.0528 0.2523 0.561
H H30 4 0.2850 0.6311 0.0676 1.0
H H31 4 0.2860 0.1355 0.3570 0.62
H H32 4 0.3140 0.7035 0.4260 1.0
H H33 4 0.3160 0.1903 0.3210 0.62
H H34 4 0.3170 0.1305 0.7370 0.72
H H35 4 0.3267 0.1350 0.1164 1.0
H H36 4 0.3410 0.0960 0.7560 0.28
H H37 4 0.3463 0.5433 0.1340 1.0
H H38 4 0.3496 0.6169 0.1821 1.0
H H39 4 0.3500 0.1466 0.6860 0.28
H H40 4 0.3505 0.0225 0.6372 1.0
H H41 4 0.3547 0.0407 0.2639 0.439
H H42 4 0.3620 0.1913 0.3500 0.38
H H43 4 0.3640 0.1430 0.4290 0.38
H H44 4 0.3660 0.6329 0.7420 1.0
H H45 4 0.3744 0.1803 0.0681 1.0
H H46 4 0.3747 0.1350 0.9972 1.0
H H47 4 0.3917 0.1640 0.4280 0.62
H H48 4 0.4010 0.1335 0.6290 0.72
H H49 4 0.4014 0.5873 0.9371 1.0
H H50 4 0.4123 0.5781 0.5110 0.439
H H51 4 0.4130 0.7053 0.2430 1.0
H H52 4 0.4160 0.0901 0.7240 0.72
H H53 4 0.4268 0.5664 0.5605 0.561
H H54 4 0.4410 0.1040 0.6650 0.28
H H55 4 0.4416 0.0347 0.9115 0.439
H H56 4 0.4444 0.5384 0.9739 1.0
H H57 4 0.4575 0.0137 0.8473 0.561
H H58 4 0.4674 0.0459 0.2485 0.561
H H59 4 0.4695 0.5231 0.2882 0.439
H H60 4 0.4834 0.5815 0.0453 1.0
H H61 4 0.4890 0.6684 0.6170 1.0
H H62 4 0.4920 0.2489 0.8910 1.0
C C63 4 0.0201 0.7228 0.7016 1.0
C C64 4 0.0303 0.5275 0.2021 1.0
C C65 4 0.0422 0.2473 0.7222 1.0
C C66 4 0.0428 0.2042 0.2324 1.0
C C67 4 0.0547 0.0082 0.3704 1.0
C C68 4 0.0736 0.5396 0.8604 1.0
C C69 4 0.1031 0.1771 0.1558 1.0
C C70 4 0.1059 0.2266 0.6361 1.0
C C71 4 0.1154 0.1784 0.6206 1.0
C C72 4 0.1183 0.0824 0.4669 1.0
C C73 4 0.1201 0.5487 0.4565 1.0
C C74 4 0.1274 0.0344 0.4508 1.0
C C75 4 0.1395 0.7168 0.5446 1.0
C C76 4 0.1581 0.1206 0.9536 1.0
C C77 4 0.1595 0.1950 0.0722 1.0
C C78 4 0.1630 0.5607 0.9282 1.0
C C79 4 0.1650 0.2451 0.0633 1.0
C C80 4 0.1732 0.5264 0.3590 1.0
C C81 4 0.1808 0.1588 0.5430 1.0
C C82 4 0.1917 0.1076 0.5375 1.0
C C83 4 0.2021 0.5725 0.5413 1.0
C C84 4 0.2032 0.7497 0.4764 1.0
C C85 4 0.2145 0.0117 0.5159 1.0
C C86 4 0.2208 0.1643 0.9941 1.0
C C87 4 0.2293 0.2343 0.4838 1.0
C C88 4 0.2305 0.5377 0.0049 1.0
C C89 4 0.2396 0.1874 0.4728 1.0
C C90 4 0.2417 0.5032 0.6580 0.561
C C91 4 0.2668 0.7258 0.3889 1.0
C C92 4 0.2777 0.0846 0.6011 1.0
C C93 4 0.2808 0.5093 0.6663 0.439
C C94 4 0.2828 0.5393 0.5997 0.561
C C95 4 0.2867 0.0378 0.5894 1.0
C C96 4 0.2927 0.6080 0.1252 1.0
C C97 4 0.2962 0.5443 0.5919 0.439
C C98 4 0.3082 0.0287 0.2136 0.561
C C99 4 0.3125 0.1673 0.3879 1.0
C C100 4 0.3204 0.6961 0.8139 1.0
C C101 4 0.3247 0.5622 0.0722 1.0
C C102 4 0.3320 0.7434 0.8160 1.0
C C103 4 0.3345 0.1526 0.0490 1.0
C C104 4 0.3586 0.1112 0.6794 1.0
C C105 4 0.3663 0.0170 0.2135 0.439
C C106 4 0.3780 0.6688 0.7425 1.0
C C107 4 0.3962 0.5424 0.5992 0.561
C C108 4 0.4006 0.5545 0.5614 0.439
C C109 4 0.4033 0.7378 0.2426 1.0
C C110 4 0.4208 0.0245 0.2111 0.561
C C111 4 0.4224 0.5679 0.0005 1.0
C C112 4 0.4480 0.6880 0.6721 1.0
C C113 4 0.4606 0.7348 0.6713 1.0
C C114 4 0.4658 0.5110 0.6541 0.561
C C115 4 0.4698 0.0063 0.1819 0.439
C C116 4 0.4866 0.5286 0.6078 0.439
N N117 4 0.0756 0.7417 0.6239 1.0
N N118 4 0.0920 0.5046 0.2794 1.0
O O119 4 0.0097 0.6822 0.1946 1.0
O O120 4 0.0157 0.5659 0.7914 1.0
O O121 4 0.0316 0.1041 0.4084 1.0
O O122 4 0.0567 0.1512 0.6879 1.0
O O123 4 0.0991 0.1308 0.1759 1.0
O O124 4 0.1762 0.6064 0.9074 1.0
]
|
[0.26,0.318,0.277,0.33,0.26,0.235,0.191,0.445,0.316,0.297,0.138,0.677,0.203,0.463,0.285,0.374,0.207,0.305,0.247,0.359,1.0,0.551,0.412,0.372,0.36,0.336,0.31,0.261,0.243,0.237,0.23,0.203,0.203,0.198,0.197,0.193,0.17,0.164,0.157,0.155]
|
COD
|
2230616
|
C14H11F2N3S
|
data_[H22C28S2N6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6886]
_cell_length_b [8.9854]
_cell_length_c [10.8188]
_cell_angle_alpha [102.5080]
_cell_angle_beta [90.9400]
_cell_angle_gamma [112.8610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C14SN3F2]
_chemical_formula_sum '[H22 C28 S2 N6 F4]'
_cell_volume [668.1499]
_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 0.0328 0.3254 0.3712 1.0
H H1 2 0.0944 0.9755 0.2609 1.0
H H2 2 0.1785 0.8718 0.5365 1.0
H H3 2 0.1790 0.4861 0.0671 1.0
H H4 2 0.1944 0.6238 0.2558 1.0
H H5 2 0.2974 0.1161 0.4512 1.0
H H6 2 0.3904 0.5148 0.6937 1.0
H H7 2 0.4023 0.5701 0.0861 1.0
H H8 2 0.4078 0.7428 0.2559 1.0
H H9 2 0.4102 0.0031 0.4156 1.0
H H10 2 0.4140 0.1281 0.3335 1.0
C C11 2 0.0263 0.7988 0.3640 1.0
C C12 2 0.0604 0.3240 0.4548 1.0
C C13 2 0.0653 0.7939 0.4893 1.0
C C14 2 0.1470 0.3184 0.6992 1.0
C C15 2 0.1633 0.9200 0.2965 1.0
C C16 2 0.2252 0.4376 0.5252 1.0
C C17 2 0.2315 0.9856 0.0302 1.0
C C18 2 0.2356 0.1362 0.1083 1.0
C C19 2 0.2408 0.8531 0.0728 1.0
C C20 2 0.2460 0.9825 0.8985 1.0
C C21 2 0.2757 0.4380 0.6480 1.0
C C22 2 0.2830 0.6928 0.2078 1.0
C C23 2 0.2883 0.5919 0.0852 1.0
C C24 2 0.3374 0.0542 0.3821 1.0
S S25 2 0.2862 0.7004 0.9650 1.0
N N26 2 0.2234 0.8236 0.1887 1.0
N N27 2 0.2449 0.2619 0.1680 1.0
N N28 2 0.2605 0.9831 0.7936 1.0
F F29 2 0.1922 0.3173 0.8211 1.0
F F30 2 0.3465 0.5569 0.4727 1.0
]
|
[0.281,0.286,0.29,0.164,0.171,0.307,0.393,0.314,0.23,0.38,0.267,0.393,0.351,0.248,0.446,0.488,0.399,0.4,0.229,0.319,1.0,0.715,0.665,0.613,0.599,0.508,0.505,0.488,0.389,0.384,0.336,0.335,0.33,0.325,0.318,0.298,0.297,0.256,0.256,0.247]
|
COD
|
2223470
|
C4H2BrNO3
|
data_[H16C32Br8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [11.8481]
_cell_length_b [12.2640]
_cell_length_c [7.8913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H2C4BrNO3]
_chemical_formula_sum '[H16 C32 Br8 N8 O24]'
_cell_volume [1146.6461]
_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 0.0280 0.8318 0.8822 1.0
H H1 4 0.1423 0.9651 0.3776 1.0
H H2 4 0.1460 0.6867 0.4779 1.0
H H3 4 0.1559 0.4142 0.0261 1.0
C C4 4 0.0287 0.8248 0.1283 1.0
C C5 4 0.0657 0.2943 0.9342 1.0
C C6 4 0.0883 0.3262 0.2254 1.0
C C7 4 0.1107 0.3546 0.0530 1.0
C C8 4 0.1447 0.9687 0.6216 1.0
C C9 4 0.1974 0.6320 0.4515 1.0
C C10 4 0.2221 0.6037 0.2769 1.0
C C11 4 0.2498 0.0778 0.4291 1.0
Br Br12 4 0.0874 0.3223 0.7013 1.0
Br Br13 4 0.2251 0.6066 0.8028 1.0
N N14 4 0.0020 0.7945 0.9658 1.0
N N15 4 0.1735 0.9981 0.4615 1.0
O O16 4 0.0212 0.2343 0.2522 1.0
O O17 4 0.0824 0.8955 0.6557 1.0
O O18 4 0.0880 0.8988 0.1627 1.0
O O19 4 0.1203 0.3710 0.3514 1.0
O O20 4 0.1786 0.6413 0.1521 1.0
O O21 4 0.1954 0.0268 0.7479 1.0
]
|
[0.298,0.25,0.323,0.422,0.231,0.597,0.415,0.422,0.392,0.345,0.668,0.392,0.35,0.256,0.272,0.292,0.423,0.453,0.423,0.482,1.0,0.65,0.314,0.277,0.25,0.243,0.24,0.239,0.225,0.217,0.208,0.204,0.203,0.199,0.182,0.171,0.153,0.152,0.148,0.141]
|
COD
|
2227762
|
C36H62Cd2N6O17
|
data_[Cd8H248C144N24O68]
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 [15.9680]
_cell_length_b [11.4320]
_cell_length_c [26.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2H62C36N6O17]
_chemical_formula_sum '[Cd8 H248 C144 N24 O68]'
_cell_volume [4753.3025]
_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 8 0.1660 0.3950 0.6324 1.0
H H1 8 0.0010 0.1410 0.4930 1.0
H H2 8 0.0020 0.0710 0.0930 1.0
H H3 8 0.0170 0.0080 0.5639 1.0
H H4 8 0.0370 0.1530 0.3211 1.0
H H5 8 0.0380 0.4433 0.9267 1.0
H H6 8 0.0390 0.2710 0.2553 1.0
H H7 8 0.0419 0.4517 0.1957 1.0
H H8 8 0.0470 0.1880 0.5345 1.0
H H9 8 0.0471 0.4366 0.3425 1.0
H H10 8 0.0498 0.2899 0.1049 1.0
H H11 8 0.0500 0.0761 0.8136 1.0
H H12 8 0.0509 0.4185 0.4325 1.0
H H13 8 0.0571 0.4057 0.0184 1.0
H H14 8 0.0686 0.1439 0.6560 1.0
H H15 8 0.0801 0.4587 0.5281 1.0
H H16 8 0.1000 0.1650 0.3590 1.0
H H17 8 0.1056 0.3222 0.1594 1.0
H H18 8 0.1241 0.4122 0.8029 1.0
H H19 8 0.1258 0.0555 0.2220 1.0
H H20 8 0.1267 0.1716 0.9495 1.0
H H21 8 0.1474 0.2124 0.7912 1.0
H H22 8 0.1638 0.1658 0.0832 1.0
H H23 8 0.1650 0.3950 0.2617 1.0
H H24 8 0.1760 0.3090 0.2894 1.0
H H25 8 0.1760 0.0018 0.4207 1.0
H H26 8 0.1834 0.1550 0.2027 1.0
H H27 8 0.1951 0.1056 0.5128 1.0
H H28 8 0.2041 0.3813 0.4698 1.0
H H29 8 0.2047 0.0199 0.1953 1.0
H H30 8 0.2072 0.3428 0.9479 1.0
H H31 8 0.2419 0.0455 0.5648 1.0
C C32 8 0.0067 0.4816 0.1638 1.0
C C33 8 0.0078 0.4817 0.4288 1.0
C C34 8 0.0127 0.3905 0.8296 1.0
C C35 8 0.0289 0.1989 0.6648 1.0
C C36 8 0.0331 0.4836 0.0236 1.0
C C37 8 0.0413 0.1577 0.8172 1.0
C C38 8 0.0848 0.3558 0.8110 1.0
C C39 8 0.0917 0.3463 0.1230 1.0
C C40 8 0.0988 0.2380 0.8044 1.0
C C41 8 0.1721 0.3403 0.0997 1.0
C C42 8 0.1789 0.1700 0.9370 1.0
C C43 8 0.1837 0.0767 0.2179 1.0
C C44 8 0.1976 0.2339 0.0824 1.0
C C45 8 0.2085 0.0675 0.9197 1.0
C C46 8 0.2264 0.2709 0.9361 1.0
C C47 8 0.2281 0.2235 0.5718 1.0
C C48 8 0.2414 0.0762 0.2698 1.0
C C49 8 0.2414 0.1137 0.5423 1.0
N N50 8 0.0440 0.3130 0.6592 1.0
N N51 8 0.0527 0.4637 0.1201 1.0
N N52 8 0.2176 0.4384 0.0988 1.0
O O53 8 0.0024 0.1639 0.5243 1.0
O O54 8 0.0253 0.0574 0.0722 1.0
O O55 8 0.0558 0.1321 0.3492 1.0
O O56 8 0.1440 0.3567 0.2794 1.0
O O57 8 0.1546 0.2574 0.5713 1.0
O O58 8 0.2094 0.2203 0.4061 1.0
O O59 8 0.2134 0.4939 0.2161 1.0
O O60 8 0.2458 0.1682 0.2970 1.0
O O61 4 0.0000 0.2308 0.2500 1.0
]
|
[0.296,0.151,0.564,0.402,0.134,0.454,0.431,0.219,0.42,0.271,0.667,0.273,0.234,0.554,0.24,0.476,0.724,0.188,0.446,0.356,1.0,0.354,0.352,0.317,0.317,0.285,0.263,0.26,0.26,0.255,0.247,0.245,0.228,0.223,0.217,0.203,0.199,0.189,0.186,0.185]
|
COD
|
2201290
|
C26H31Cl5N2OP2Pt
|
data_[P16H248Pt8C208N16Cl40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
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 [Pbca]
_cell_length_a [15.6530]
_cell_length_b [24.0740]
_cell_length_c [16.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [P2H31PtC26N2Cl5O]
_chemical_formula_sum '[P16 H248 Pt8 C208 N16 Cl40 O8]'
_cell_volume [6172.4807]
_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
[
P P0 8 0.1419 0.1353 0.2920 1.0
P P1 8 0.2387 0.0805 0.4378 1.0
H H2 8 0.0009 0.0282 0.6002 1.0
H H3 8 0.0099 0.5854 0.1485 1.0
H H4 8 0.0336 0.6023 0.4881 1.0
H H5 8 0.0370 0.2277 0.0499 1.0
H H6 8 0.0434 0.2100 0.1906 1.0
H H7 8 0.0446 0.7274 0.5864 1.0
H H8 8 0.0550 0.5906 0.7888 1.0
H H9 8 0.0559 0.5061 0.4343 1.0
H H10 8 0.0569 0.5840 0.3354 1.0
H H11 8 0.0727 0.0573 0.4834 1.0
H H12 8 0.0776 0.2435 0.3455 1.0
H H13 8 0.0784 0.0051 0.7177 1.0
H H14 8 0.1109 0.5923 0.5503 1.0
H H15 8 0.1115 0.6453 0.4912 1.0
H H16 8 0.1238 0.6340 0.3442 1.0
H H17 8 0.1283 0.1809 0.9620 1.0
H H18 8 0.1308 0.6149 0.0771 1.0
H H19 8 0.1390 0.0052 0.9889 1.0
H H20 8 0.1443 0.0105 0.8916 1.0
H H21 8 0.1457 0.7084 0.0429 1.0
H H22 8 0.1532 0.5763 0.3045 1.0
H H23 8 0.1824 0.1466 0.5749 1.0
H H24 8 0.1842 0.7310 0.2765 1.0
H H25 8 0.1905 0.2089 0.5417 1.0
H H26 8 0.1993 0.5387 0.5993 1.0
H H27 8 0.2119 0.1081 0.0094 1.0
H H28 8 0.2188 0.0889 0.1493 1.0
H H29 8 0.2225 0.2448 0.7584 1.0
H H30 8 0.2253 0.6742 0.5636 1.0
H H31 8 0.2272 0.0101 0.7162 1.0
H H32 8 0.2410 0.7048 0.2050 1.0
Pt Pt33 8 0.1668 0.0488 0.3301 1.0
C C34 8 0.0163 0.6236 0.1352 1.0
C C35 8 0.0353 0.2171 0.3608 1.0
C C36 8 0.0367 0.7343 0.0980 1.0
C C37 8 0.0461 0.1610 0.3414 1.0
C C38 8 0.0467 0.6300 0.7709 1.0
C C39 8 0.0615 0.0305 0.6001 1.0
C C40 8 0.0750 0.2003 0.0705 1.0
C C41 8 0.0779 0.1892 0.1539 1.0
C C42 8 0.0883 0.6410 0.0927 1.0
C C43 8 0.0954 0.6061 0.4960 1.0
C C44 8 0.0975 0.6963 0.0733 1.0
C C45 8 0.1042 0.0475 0.5308 1.0
C C46 8 0.1074 0.0166 0.6696 1.0
C C47 8 0.1168 0.5935 0.3461 1.0
C C48 8 0.1182 0.5099 0.4370 1.0
C C49 8 0.1274 0.1716 0.0183 1.0
C C50 8 0.1314 0.1475 0.1836 1.0
C C51 8 0.1425 0.5721 0.4308 1.0
C C52 8 0.1787 0.1292 0.0468 1.0
C C53 8 0.1822 0.1173 0.1296 1.0
C C54 8 0.1931 0.0506 0.5296 1.0
C C55 8 0.1961 0.0197 0.6685 1.0
C C56 8 0.2166 0.1719 0.5413 1.0
C C57 8 0.2401 0.0366 0.5993 1.0
C C58 8 0.2401 0.1923 0.3993 1.0
C C59 8 0.2424 0.7215 0.2596 1.0
N N60 8 0.2202 0.1507 0.4559 1.0
N N61 8 0.2205 0.1814 0.3183 1.0
Cl Cl62 8 0.0366 0.6707 0.8577 1.0
Cl Cl63 8 0.0428 0.1322 0.7915 1.0
Cl Cl64 8 0.0841 0.0128 0.2214 1.0
Cl Cl65 8 0.1381 0.6502 0.7157 1.0
Cl Cl66 8 0.1854 0.5432 0.8777 1.0
O O67 8 0.2285 0.7358 0.4215 1.0
]
|
[0.415,0.141,0.561,0.536,0.501,0.265,0.312,0.527,0.29,0.632,0.339,0.254,0.253,0.572,0.614,0.368,0.534,0.721,0.722,0.255,1.0,0.867,0.866,0.769,0.74,0.66,0.627,0.591,0.577,0.575,0.517,0.516,0.516,0.505,0.505,0.483,0.48,0.458,0.451,0.448]
|
COD
|
2242575
|
C28H38CaN4O12
|
data_[Ca2H76C56N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [14.9960]
_cell_length_b [5.5740]
_cell_length_c [20.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH38C28(NO3)4]
_chemical_formula_sum '[Ca2 H76 C56 N8 O24]'
_cell_volume [1590.7991]
_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
[
Ca Ca0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0330 0.2000 0.2506 1.0
H H2 4 0.0710 0.0030 0.0700 1.0
H H3 4 0.1043 0.5710 0.3668 1.0
H H4 4 0.1250 0.6580 0.3040 1.0
H H5 4 0.1480 0.6020 0.5410 1.0
H H6 4 0.1880 0.5530 0.1570 1.0
H H7 4 0.2120 0.2480 0.1433 1.0
H H8 4 0.2290 0.7230 0.9400 1.0
H H9 4 0.2830 0.1940 0.8910 1.0
H H10 4 0.2850 0.7450 0.2725 1.0
H H11 4 0.3160 0.5890 0.0596 1.0
H H12 4 0.3610 0.1310 0.9630 1.0
H H13 4 0.3660 0.1520 0.4210 1.0
H H14 4 0.3730 0.1230 0.2170 1.0
H H15 4 0.3850 0.1170 0.5710 1.0
H H16 4 0.3880 0.6010 0.0219 1.0
H H17 4 0.4350 0.7320 0.8709 1.0
H H18 4 0.4420 0.5070 0.6123 1.0
H H19 4 0.4730 0.6330 0.1923 1.0
C C20 4 0.0633 0.2165 0.6704 1.0
C C21 4 0.0950 0.6975 0.3351 1.0
C C22 4 0.1418 0.5694 0.8703 1.0
C C23 4 0.2065 0.2396 0.9937 1.0
C C24 4 0.2199 0.1049 0.6806 1.0
C C25 4 0.2745 0.1042 0.4707 1.0
C C26 4 0.3167 0.0754 0.7385 1.0
C C27 4 0.3240 0.2482 0.4314 1.0
C C28 4 0.3365 0.6220 0.2834 1.0
C C29 4 0.3492 0.5022 0.0383 1.0
C C30 4 0.3872 0.2489 0.7498 1.0
C C31 4 0.4251 0.6428 0.3387 1.0
C C32 4 0.4763 0.2259 0.8044 1.0
C C33 4 0.4953 0.0319 0.8495 1.0
N N34 4 0.0072 0.2246 0.2039 1.0
N N35 4 0.2215 0.5984 0.9278 1.0
O O36 4 0.0348 0.1969 0.6061 1.0
O O37 4 0.0940 0.6599 0.5542 1.0
O O38 4 0.1090 0.1280 0.3468 1.0
O O39 4 0.1373 0.1601 0.5014 1.0
O O40 4 0.1552 0.1822 0.7139 1.0
O O41 4 0.2284 0.0236 0.0076 1.0
]
|
[0.587,0.205,0.48,0.177,0.261,0.361,0.312,0.3,0.794,0.638,0.207,0.502,0.241,0.407,0.372,0.415,0.203,0.19,0.572,0.412,1.0,0.553,0.485,0.44,0.429,0.419,0.402,0.372,0.361,0.354,0.328,0.326,0.325,0.291,0.26,0.241,0.237,0.235,0.229,0.206]
|
COD
|
2215891
|
C17H9NO4
|
data_[H36C68N4O16]
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 [9.9944]
_cell_length_b [9.3091]
_cell_length_c [14.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C17NO4]
_chemical_formula_sum '[H36 C68 N4 O16]'
_cell_volume [1326.7741]
_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 0.0472 0.0619 0.8657 1.0
H H1 4 0.1405 0.2077 0.9902 1.0
H H2 4 0.1867 0.6823 0.2508 1.0
H H3 4 0.1974 0.1604 0.2394 1.0
H H4 4 0.2349 0.6500 0.9784 1.0
H H5 4 0.2661 0.0410 0.8001 1.0
H H6 4 0.3258 0.7041 0.6039 1.0
H H7 4 0.3977 0.1403 0.0659 1.0
H H8 4 0.4749 0.0689 0.8918 1.0
C C9 4 0.0098 0.6196 0.6023 1.0
C C10 4 0.0108 0.1257 0.5986 1.0
C C11 4 0.0408 0.7116 0.9810 1.0
C C12 4 0.0440 0.2052 0.9716 1.0
C C13 4 0.1478 0.6198 0.6309 1.0
C C14 4 0.1789 0.7114 0.0094 1.0
C C15 4 0.2061 0.5219 0.7066 1.0
C C16 4 0.2320 0.7051 0.5842 1.0
C C17 4 0.2720 0.6754 0.2859 1.0
C C18 4 0.3052 0.5556 0.7789 1.0
C C19 4 0.3188 0.5427 0.3161 1.0
C C20 4 0.3489 0.7004 0.8075 1.0
C C21 4 0.3731 0.0640 0.3290 1.0
C C22 4 0.4424 0.5273 0.3708 1.0
C C23 4 0.4472 0.0937 0.6010 1.0
C C24 4 0.4720 0.7176 0.8654 1.0
C C25 4 0.4818 0.1474 0.1037 1.0
N N26 4 0.0467 0.0581 0.6629 1.0
O O27 4 0.1586 0.1101 0.1930 1.0
O O28 4 0.3349 0.1881 0.3244 1.0
O O29 4 0.3374 0.0948 0.5571 1.0
O O30 4 0.4937 0.0409 0.3835 1.0
]
|
[0.278,0.424,0.533,0.403,0.613,0.363,0.43,0.453,0.278,0.457,0.454,0.335,0.427,0.555,0.506,0.225,0.447,0.325,0.345,0.733,1.0,0.932,0.801,0.787,0.78,0.776,0.719,0.705,0.697,0.688,0.659,0.657,0.654,0.65,0.636,0.601,0.591,0.582,0.575,0.571]
|
COD
|
2103447
|
C13H9IN2O2
|
data_[H36C52I4N8O8]
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
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 [7.4741]
_cell_length_b [11.3487]
_cell_length_c [14.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C13I(NO)2]
_chemical_formula_sum '[H36 C52 I4 N8 O8]'
_cell_volume [1204.7935]
_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 0.0352 0.2201 0.2983 1.0
H H1 4 0.0756 0.2746 0.7337 1.0
H H2 4 0.0838 0.1554 0.4624 1.0
H H3 4 0.1429 0.9391 0.8261 1.0
H H4 4 0.1830 0.5477 0.2135 1.0
H H5 4 0.2060 0.4125 0.8651 1.0
H H6 4 0.2311 0.5522 0.9829 1.0
H H7 4 0.2385 0.8856 0.6747 1.0
H H8 4 0.2471 0.9769 0.0532 1.0
C C9 4 0.0866 0.2944 0.3130 1.0
C C10 4 0.1002 0.1120 0.7933 1.0
C C11 4 0.1019 0.3808 0.2450 1.0
C C12 4 0.1072 0.1950 0.7213 1.0
C C13 4 0.1304 0.2309 0.4777 1.0
C C14 4 0.1481 0.9960 0.7771 1.0
C C15 4 0.1483 0.3185 0.4039 1.0
C C16 4 0.1603 0.1620 0.6312 1.0
C C17 4 0.1760 0.4901 0.2619 1.0
C C18 4 0.2046 0.9648 0.6867 1.0
C C19 4 0.2125 0.0461 0.6139 1.0
C C20 4 0.2259 0.4302 0.4216 1.0
C C21 4 0.2401 0.5135 0.3518 1.0
I I22 4 0.0151 0.1662 0.9277 1.0
N N23 4 0.0297 0.3563 0.1502 1.0
N N24 4 0.1764 0.2530 0.5636 1.0
O O25 4 0.0187 0.7542 0.3661 1.0
O O26 4 0.0202 0.4369 0.0931 1.0
]
|
[0.287,0.287,0.422,0.187,0.272,0.312,0.375,0.375,0.584,0.301,0.312,0.385,0.301,0.296,0.321,0.584,0.546,0.321,0.279,0.264,1.0,0.994,0.843,0.828,0.82,0.594,0.588,0.585,0.58,0.574,0.562,0.557,0.552,0.543,0.54,0.531,0.522,0.521,0.491,0.488]
|
COD
|
2022202
|
C19H22N4O3S
|
data_[H44C38S2N8O6]
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 [5.8289]
_cell_length_b [18.0940]
_cell_length_c [9.0173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22C19SN4O3]
_chemical_formula_sum '[H44 C38 S2 N8 O6]'
_cell_volume [946.1707]
_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 0.0026 0.9512 0.3789 1.0
H H1 2 0.0338 0.8401 0.2592 1.0
H H2 2 0.0346 0.3159 0.3011 1.0
H H3 2 0.0389 0.9674 0.7916 1.0
H H4 2 0.0441 0.5058 0.9751 1.0
H H5 2 0.0458 0.3030 0.1298 1.0
H H6 2 0.0598 0.1900 0.2599 1.0
H H7 2 0.0860 0.1921 0.5050 1.0
H H8 2 0.1179 0.0747 0.0139 1.0
H H9 2 0.2003 0.0361 0.7806 1.0
H H10 2 0.2673 0.9741 0.8986 1.0
H H11 2 0.2793 0.2009 0.1754 1.0
H H12 2 0.2999 0.3981 0.2150 1.0
H H13 2 0.3397 0.7463 0.6583 1.0
H H14 2 0.3506 0.8169 0.1357 1.0
H H15 2 0.3642 0.7577 0.4884 1.0
H H16 2 0.3644 0.4022 0.8681 1.0
H H17 2 0.3806 0.8707 0.6148 1.0
H H18 2 0.3913 0.3567 0.4598 1.0
H H19 2 0.3960 0.5154 0.7528 1.0
H H20 2 0.4384 0.3321 0.1543 1.0
H H21 2 0.4660 0.6206 0.6794 1.0
C C22 2 0.0157 0.0406 0.9567 1.0
C C23 2 0.1299 0.9421 0.3272 1.0
C C24 2 0.1324 0.2990 0.2271 1.0
C C25 2 0.1415 0.0011 0.8474 1.0
C C26 2 0.1488 0.8756 0.2570 1.0
C C27 2 0.1993 0.2190 0.2574 1.0
C C28 2 0.2601 0.0670 0.3936 1.0
C C29 2 0.2977 0.9958 0.3222 1.0
C C30 2 0.3082 0.6207 0.0483 1.0
C C31 2 0.3378 0.8619 0.1840 1.0
C C32 2 0.3448 0.3470 0.2322 1.0
C C33 2 0.3515 0.2068 0.4018 1.0
C C34 2 0.4439 0.1265 0.4059 1.0
C C35 2 0.4458 0.7609 0.5875 1.0
C C36 2 0.4797 0.6572 0.1501 1.0
C C37 2 0.4831 0.3397 0.3826 1.0
C C38 2 0.4877 0.9804 0.2499 1.0
C C39 2 0.4886 0.1538 0.6977 1.0
C C40 2 0.4936 0.4127 0.8193 1.0
S S41 2 0.3665 0.6061 0.4282 1.0
N N42 2 0.2065 0.2218 0.5224 1.0
N N43 2 0.2338 0.2309 0.7837 1.0
N N44 2 0.3131 0.2005 0.6617 1.0
N N45 2 0.3606 0.2037 0.8974 1.0
O O46 2 0.0802 0.0777 0.4474 1.0
O O47 2 0.1707 0.5802 0.1246 1.0
O O48 2 0.2896 0.6251 0.9156 1.0
]
|
[0.358,0.39,0.178,0.575,0.612,0.246,0.246,0.17,0.5,0.336,0.336,0.964,0.238,0.222,0.394,0.363,0.463,0.497,0.222,0.238,1.0,0.981,0.861,0.858,0.853,0.805,0.789,0.596,0.583,0.519,0.518,0.484,0.476,0.469,0.433,0.427,0.411,0.411,0.388,0.387]
|
COD
|
1561398
|
C24H22N2O5
|
data_[H44C48N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.8441]
_cell_length_b [37.1960]
_cell_length_c [5.5840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H22C24N2O5]
_chemical_formula_sum '[H44 C48 N4 O10]'
_cell_volume [1006.1315]
_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 0.0169 0.3701 0.7428 1.0
H H1 4 0.0514 0.8687 0.5878 1.0
H H2 4 0.0559 0.7373 0.4583 1.0
H H3 4 0.0948 0.4056 0.3482 1.0
H H4 4 0.1090 0.0131 0.2950 1.0
H H5 4 0.1492 0.1908 0.4704 1.0
H H6 4 0.1808 0.9272 0.5093 1.0
H H7 4 0.1923 0.4795 0.0611 1.0
H H8 4 0.2107 0.3103 0.8588 1.0
H H9 4 0.2172 0.0832 0.1885 1.0
H H10 4 0.2276 0.2629 0.1194 1.0
C C11 4 0.0248 0.4597 0.3442 1.0
C C12 4 0.0528 0.1034 0.8789 1.0
C C13 4 0.0619 0.1314 0.7222 1.0
C C14 4 0.0632 0.7181 0.3518 1.0
C C15 4 0.0847 0.6606 0.0319 1.0
C C16 4 0.0968 0.3102 0.9928 1.0
C C17 4 0.0979 0.6306 0.8762 1.0
C C18 4 0.1080 0.2819 0.1480 1.0
C C19 4 0.2082 0.4271 0.3462 1.0
C C20 4 0.2245 0.1025 0.0831 1.0
C C21 4 0.2392 0.6903 0.3941 1.0
C C22 4 0.2443 0.1608 0.7632 1.0
N N23 4 0.0727 0.4839 0.1711 1.0
O O24 4 0.1155 0.9262 0.8567 1.0
O O25 4 0.1567 0.5377 0.4950 1.0
O O26 2 0.0000 0.0000 0.1908 1.0
]
|
[0.903,0.903,0.205,0.662,0.662,0.878,0.451,0.026,0.902,0.905,0.905,0.275,0.275,0.42,0.27,0.634,0.184,0.978,0.978,0.357,1.0,0.988,0.874,0.414,0.413,0.302,0.283,0.224,0.19,0.163,0.154,0.148,0.144,0.119,0.11,0.109,0.087,0.081,0.074,0.059]
|
COD
|
2216366
|
C14H12BrNO2
|
data_[H48C56Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.2763]
_cell_length_b [8.4451]
_cell_length_c [18.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C14BrNO2]
_chemical_formula_sum '[H48 C56 Br4 N4 O8]'
_cell_volume [1313.6611]
_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 0.0288 0.6641 0.2609 1.0
H H1 4 0.0576 0.7399 0.8551 1.0
H H2 4 0.0596 0.2111 0.0159 1.0
H H3 4 0.0991 0.6185 0.7207 1.0
H H4 4 0.1547 0.8639 0.1041 1.0
H H5 4 0.1738 0.5589 0.4727 1.0
H H6 4 0.1934 0.6636 0.0121 1.0
H H7 4 0.1954 0.0285 0.5878 1.0
H H8 4 0.2030 0.9560 0.4150 1.0
H H9 4 0.2082 0.1603 0.3130 1.0
H H10 4 0.2118 0.1107 0.6622 1.0
H H11 4 0.2355 0.7366 0.6304 1.0
C C12 4 0.0102 0.8034 0.8897 1.0
C C13 4 0.0123 0.0186 0.3232 1.0
C C14 4 0.0223 0.0331 0.9654 1.0
C C15 4 0.0584 0.3949 0.1358 1.0
C C16 4 0.0755 0.5845 0.2336 1.0
C C17 4 0.0916 0.9353 0.9143 1.0
C C18 4 0.1267 0.4950 0.5073 1.0
C C19 4 0.1407 0.2646 0.5841 1.0
C C20 4 0.1667 0.0774 0.3399 1.0
C C21 4 0.2033 0.5854 0.7097 1.0
C C22 4 0.2065 0.3619 0.5315 1.0
C C23 4 0.2157 0.3455 0.1554 1.0
C C24 4 0.2251 0.5348 0.2491 1.0
C C25 4 0.2316 0.1219 0.6121 1.0
Br Br26 4 0.1552 0.3692 0.8242 1.0
N N27 4 0.2473 0.9790 0.8912 1.0
O O28 4 0.0191 0.8333 0.4171 1.0
O O29 4 0.1097 0.1614 0.9856 1.0
]
|
[0.307,0.307,0.229,0.229,0.266,0.269,0.269,0.364,0.288,0.286,0.197,0.338,0.413,0.417,0.538,0.316,0.417,0.338,0.541,0.541,1.0,0.955,0.544,0.54,0.448,0.414,0.381,0.358,0.353,0.295,0.264,0.263,0.259,0.256,0.25,0.25,0.245,0.245,0.238,0.238]
|
COD
|
2108987
|
C34H34CuN2O9
|
data_[Cu1H34C34N2O9]
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 [P1]
_cell_length_a [7.2450]
_cell_length_b [7.2510]
_cell_length_c [16.0140]
_cell_angle_alpha [91.6850]
_cell_angle_beta [97.6640]
_cell_angle_gamma [112.7980]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuH34C34N2O9]
_chemical_formula_sum '[Cu1 H34 C34 N2 O9]'
_cell_volume [765.5880]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.7134 0.7910 0.5025 1.0
H H1 1 0.0297 0.1402 0.7553 1.0
H H2 1 0.0490 0.8255 0.3729 1.0
H H3 1 0.0991 0.6358 0.3485 1.0
H H4 1 0.1008 0.0922 0.8974 1.0
H H5 1 0.1041 0.0743 0.4976 1.0
H H6 1 0.1159 0.6331 0.6624 1.0
H H7 1 0.1673 0.7355 0.0917 1.0
H H8 1 0.2306 0.3753 0.0959 1.0
H H9 1 0.2997 0.5427 0.2310 1.0
H H10 1 0.3352 0.5740 0.5720 1.0
H H11 1 0.3533 0.5314 0.3896 1.0
H H12 1 0.3898 0.8066 0.0658 1.0
H H13 1 0.4179 0.9216 0.6444 1.0
H H14 1 0.4480 0.3796 0.4276 1.0
H H15 1 0.4524 0.1076 0.3368 1.0
H H16 1 0.4679 0.0996 0.7855 1.0
H H17 1 0.5018 0.4915 0.6094 1.0
H H18 1 0.5032 0.5092 0.9014 1.0
H H19 1 0.5433 0.0526 0.9306 1.0
H H20 1 0.5990 0.5142 0.7650 1.0
H H21 1 0.6607 0.2684 0.6567 1.0
H H22 1 0.6651 0.7206 0.3425 1.0
H H23 1 0.6911 0.7004 0.0281 1.0
H H24 1 0.7273 0.8256 0.6614 1.0
H H25 1 0.7326 0.4114 0.0733 1.0
H H26 1 0.7568 0.4153 0.3586 1.0
H H27 1 0.7879 0.9828 0.1239 1.0
H H28 1 0.8309 0.1897 0.6381 1.0
H H29 1 0.8596 0.0616 0.9863 1.0
H H30 1 0.8679 0.4058 0.2126 1.0
H H31 1 0.8759 0.4830 0.9068 1.0
H H32 1 0.9202 0.9738 0.2640 1.0
H H33 1 0.9636 0.1603 0.4872 1.0
H H34 1 0.9814 0.7195 0.9348 1.0
C C35 1 0.1475 0.6120 0.7896 1.0
C C36 1 0.1962 0.6115 0.7100 1.0
C C37 1 0.2611 0.5772 0.8598 1.0
C C38 1 0.2770 0.3229 0.1442 1.0
C C39 1 0.3023 0.8476 0.0979 1.0
C C40 1 0.3060 0.1479 0.1375 1.0
C C41 1 0.3184 0.4208 0.2245 1.0
C C42 1 0.3705 0.0705 0.2091 1.0
C C43 1 0.3714 0.5772 0.7024 1.0
C C44 1 0.3864 0.3462 0.2959 1.0
C C45 1 0.4104 0.1636 0.2887 1.0
C C46 1 0.4282 0.5370 0.8537 1.0
C C47 1 0.4492 0.5967 0.6182 1.0
C C48 1 0.4510 0.4697 0.3820 1.0
C C49 1 0.4785 0.0024 0.5241 1.0
C C50 1 0.4826 0.5394 0.7722 1.0
C C51 1 0.5395 0.9636 0.6150 1.0
C C52 1 0.5960 0.0998 0.8082 1.0
C C53 1 0.6430 0.0726 0.8947 1.0
C C54 1 0.7048 0.1556 0.6629 1.0
C C55 1 0.7467 0.6984 0.0851 1.0
C C56 1 0.7471 0.1270 0.7573 1.0
C C57 1 0.7716 0.5265 0.1121 1.0
C C58 1 0.8035 0.8651 0.1417 1.0
C C59 1 0.8180 0.5526 0.3893 1.0
C C60 1 0.8300 0.0748 0.9277 1.0
C C61 1 0.8524 0.5235 0.1948 1.0
C C62 1 0.8837 0.8595 0.2250 1.0
C C63 1 0.9072 0.5375 0.4809 1.0
C C64 1 0.9116 0.6917 0.2525 1.0
C C65 1 0.9305 0.1235 0.7909 1.0
C C66 1 0.9740 0.0962 0.8755 1.0
C C67 1 0.9905 0.6875 0.3446 1.0
C C68 1 0.9922 0.6086 0.9010 1.0
N N69 1 0.6137 0.7985 0.6136 1.0
N N70 1 0.6595 0.6313 0.3894 1.0
O O71 1 0.0106 0.4404 0.4921 1.0
O O72 1 0.1781 0.5892 0.9314 1.0
O O73 1 0.2836 0.0242 0.0668 1.0
O O74 1 0.3780 0.1063 0.5126 1.0
O O75 1 0.3907 0.8968 0.1855 1.0
O O76 1 0.5429 0.9293 0.4651 1.0
O O77 1 0.8674 0.6337 0.5397 1.0
O O78 1 0.9811 0.0550 0.5051 1.0
O O79 1 0.9878 0.6492 0.8142 1.0
]
|
[0.178,0.178,0.187,0.187,0.289,0.295,0.295,0.289,0.501,0.247,0.247,0.443,0.443,0.297,0.297,0.297,0.307,0.249,0.309,0.297,1.0,0.976,0.76,0.756,0.552,0.538,0.528,0.518,0.49,0.469,0.462,0.435,0.424,0.404,0.404,0.384,0.382,0.374,0.371,0.365]
|
COD
|
2239305
|
C16H18N4O2
|
data_[H144C128N32O16]
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 [18.4090]
_cell_length_b [7.7140]
_cell_length_c [22.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C8N2O]
_chemical_formula_sum '[H144 C128 N32 O16]'
_cell_volume [3010.8957]
_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 0.0016 0.1525 0.1958 1.0
H H1 8 0.0021 0.0632 0.3677 1.0
H H2 8 0.0191 0.3153 0.9651 1.0
H H3 8 0.0246 0.4703 0.6277 1.0
H H4 8 0.0551 0.0061 0.6964 1.0
H H5 8 0.0665 0.1875 0.4933 1.0
H H6 8 0.0856 0.2179 0.0784 1.0
H H7 8 0.0858 0.3361 0.7476 1.0
H H8 8 0.1088 0.1205 0.8224 1.0
H H9 8 0.1276 0.0534 0.1150 1.0
H H10 8 0.1473 0.3054 0.3849 1.0
H H11 8 0.1689 0.4800 0.9596 1.0
H H12 8 0.1697 0.2333 0.1264 1.0
H H13 8 0.1971 0.2133 0.5462 1.0
H H14 8 0.2195 0.0303 0.7731 1.0
H H15 8 0.2426 0.3709 0.6380 1.0
H H16 8 0.2445 0.3806 0.7552 1.0
H H17 8 0.2483 0.4306 0.2818 1.0
C C18 8 0.0312 0.0957 0.1736 1.0
C C19 8 0.0336 0.3266 0.5557 1.0
C C20 8 0.0597 0.4206 0.6111 1.0
C C21 8 0.0844 0.2498 0.5308 1.0
C C22 8 0.1042 0.3651 0.7901 1.0
C C23 8 0.1171 0.2360 0.8346 1.0
C C24 8 0.1181 0.4595 0.3077 1.0
C C25 8 0.1196 0.3349 0.2129 1.0
C C26 8 0.1209 0.1763 0.1177 1.0
C C27 8 0.1387 0.4410 0.6424 1.0
C C28 8 0.1407 0.4207 0.3722 1.0
C C29 8 0.1429 0.2805 0.8980 1.0
C C30 8 0.1534 0.4516 0.9170 1.0
C C31 8 0.1623 0.2666 0.5624 1.0
C C32 8 0.1898 0.3609 0.6175 1.0
C C33 8 0.2412 0.4984 0.2445 1.0
N N34 8 0.0902 0.2129 0.1680 1.0
N N35 8 0.1072 0.3212 0.2662 1.0
N N36 8 0.1580 0.1448 0.9453 1.0
N N37 8 0.1657 0.4615 0.1985 1.0
O O38 8 0.1576 0.0061 0.4285 1.0
O O39 8 0.1701 0.1859 0.0004 1.0
]
|
[0.576,0.934,0.515,0.636,0.392,0.278,0.178,0.32,0.468,0.691,0.391,0.52,0.247,0.371,0.536,0.598,0.441,0.827,0.141,0.499,1.0,0.617,0.298,0.25,0.201,0.174,0.149,0.141,0.134,0.12,0.099,0.098,0.087,0.081,0.079,0.078,0.077,0.076,0.074,0.074]
|
COD
|
2022224
|
Ba2P2Zn
|
data_[Ba8Zn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.7560]
_cell_length_b [13.1080]
_cell_length_c [6.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2ZnP2]
_chemical_formula_sum '[Ba8 Zn4 P8]'
_cell_volume [565.4406]
_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
[
Ba Ba0 8 0.1912 0.3597 0.0000 1.0
Zn Zn1 4 0.0000 0.0000 0.2500 1.0
P P2 8 0.2001 0.1065 0.0000 1.0
]
|
[0.909,0.623,0.562,0.859,0.302,0.686,0.511,0.891,0.346,0.589,0.52,0.569,0.801,0.997,0.807,0.876,0.51,0.861,0.799,0.552,1.0,0.757,0.754,0.666,0.619,0.496,0.325,0.303,0.301,0.256,0.234,0.222,0.222,0.18,0.145,0.128,0.121,0.12,0.113,0.107]
|
COD
|
2016113
|
C11H12N4O6
|
data_[H96C88N32O48]
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 [10.6100]
_cell_length_b [12.1878]
_cell_length_c [20.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C11(N2O3)2]
_chemical_formula_sum '[H96 C88 N32 O48]'
_cell_volume [2653.7523]
_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 0.1620 0.3636 1.0
H H1 8 0.0303 0.0933 0.5587 1.0
H H2 8 0.0307 0.6180 0.7801 1.0
H H3 8 0.0834 0.1231 0.1143 1.0
H H4 8 0.0849 0.0346 0.7270 1.0
H H5 8 0.0939 0.1548 0.7581 1.0
H H6 8 0.1099 0.5199 0.4178 1.0
H H7 8 0.1316 0.7010 0.9819 1.0
H H8 8 0.1444 0.0055 0.0996 1.0
H H9 8 0.1556 0.7264 0.6297 1.0
H H10 8 0.1683 0.7271 0.2023 1.0
H H11 8 0.2089 0.2329 0.6638 1.0
C C12 8 0.0374 0.0932 0.7486 1.0
C C13 8 0.0545 0.5693 0.9369 1.0
C C14 8 0.0795 0.0318 0.4057 1.0
C C15 8 0.1012 0.0275 0.1967 1.0
C C16 8 0.1440 0.0678 0.1306 1.0
C C17 8 0.1501 0.6335 0.9609 1.0
C C18 8 0.1953 0.0023 0.9226 1.0
C C19 8 0.2078 0.0621 0.3980 1.0
C C20 8 0.2089 0.7312 0.1595 1.0
C C21 8 0.2248 0.0985 0.9540 1.0
C C22 8 0.2265 0.6178 0.1331 1.0
N N23 8 0.0174 0.5958 0.1153 1.0
N N24 8 0.1235 0.1655 0.9798 1.0
N N25 8 0.1384 0.5546 0.1121 1.0
N N26 8 0.2449 0.1606 0.3632 1.0
O O27 8 0.0135 0.1338 0.9738 1.0
O O28 8 0.0158 0.5519 0.6909 1.0
O O29 8 0.1378 0.0622 0.2479 1.0
O O30 8 0.1441 0.6724 0.3477 1.0
O O31 8 0.1522 0.2479 0.5076 1.0
O O32 8 0.1639 0.2309 0.3508 1.0
]
|
[0.271,0.388,0.268,0.213,0.475,0.168,0.247,0.251,0.192,0.503,0.161,0.574,0.643,0.452,0.322,0.658,0.691,0.28,0.369,0.268,1.0,0.969,0.738,0.713,0.672,0.639,0.592,0.508,0.493,0.475,0.447,0.446,0.423,0.401,0.386,0.352,0.343,0.337,0.317,0.307]
|
COD
|
2215080
|
C12H8CuN4O6
|
data_[Cu4H32C48N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7832]
_cell_length_b [9.1136]
_cell_length_c [17.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8C12(N2O3)2]
_chemical_formula_sum '[Cu4 H32 C48 N16 O24]'
_cell_volume [1346.1467]
_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 0.1382 0.5721 0.3032 1.0
H H1 4 0.0326 0.1494 0.4889 1.0
H H2 4 0.0330 0.1996 0.6173 1.0
H H3 4 0.1231 0.7137 0.6153 1.0
H H4 4 0.3099 0.2274 0.7928 1.0
H H5 4 0.3247 0.0001 0.1613 1.0
H H6 4 0.4547 0.1923 0.1277 1.0
H H7 4 0.4615 0.1074 0.3841 1.0
H H8 4 0.4924 0.6473 0.9821 1.0
C C9 4 0.0285 0.7426 0.4241 1.0
C C10 4 0.0292 0.7260 0.0016 1.0
C C11 4 0.1209 0.6922 0.5634 1.0
C C12 4 0.2012 0.5487 0.4686 1.0
C C13 4 0.2121 0.5752 0.5482 1.0
C C14 4 0.2822 0.0732 0.9475 1.0
C C15 4 0.3125 0.0186 0.1079 1.0
C C16 4 0.3258 0.2110 0.8467 1.0
C C17 4 0.3742 0.1664 0.0067 1.0
C C18 4 0.3898 0.1335 0.0878 1.0
C C19 4 0.4180 0.1890 0.4015 1.0
C C20 4 0.4440 0.2119 0.4810 1.0
N N21 4 0.1127 0.6329 0.4076 1.0
N N22 4 0.1623 0.6287 0.7782 1.0
N N23 4 0.2603 0.0936 0.8686 1.0
N N24 4 0.2822 0.5227 0.1840 1.0
O O25 4 0.0638 0.7348 0.7518 1.0
O O26 4 0.1271 0.5053 0.7481 1.0
O O27 4 0.1535 0.0049 0.7022 1.0
O O28 4 0.2863 0.6522 0.8315 1.0
O O29 4 0.2932 0.0285 0.6217 1.0
O O30 4 0.3833 0.6000 0.2290 1.0
]
|
[0.26,0.229,0.321,0.279,0.138,0.314,0.182,0.465,0.506,0.218,0.246,0.517,0.294,0.443,0.363,0.457,0.533,0.317,0.236,0.411,1.0,0.682,0.659,0.648,0.589,0.557,0.553,0.512,0.461,0.452,0.429,0.404,0.4,0.397,0.396,0.39,0.386,0.351,0.335,0.328]
|
COD
|
2013638
|
C8H10N2O4S
|
data_[H40C32S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6310]
_cell_length_b [10.1530]
_cell_length_c [12.6820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C8S(NO2)2]
_chemical_formula_sum '[H40 C32 S4 N8 O16]'
_cell_volume [982.5702]
_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 0.0042 0.1400 0.8588 1.0
H H1 4 0.0082 0.2908 0.8853 1.0
H H2 4 0.0865 0.1887 0.9652 1.0
H H3 4 0.1197 0.2938 0.3043 1.0
H H4 4 0.1792 0.7355 0.7950 1.0
H H5 4 0.1840 0.1579 0.2602 1.0
H H6 4 0.1967 0.5326 0.2397 1.0
H H7 4 0.2000 0.0904 0.4217 1.0
H H8 4 0.2023 0.4450 0.0695 1.0
H H9 4 0.2460 0.5764 0.9268 1.0
C C10 4 0.0704 0.2090 0.8919 1.0
C C11 4 0.2081 0.2269 0.3099 1.0
C C12 4 0.2139 0.1989 0.6085 1.0
C C13 4 0.2204 0.5347 0.0793 1.0
C C14 4 0.2206 0.5866 0.1823 1.0
C C15 4 0.2263 0.2473 0.5033 1.0
C C16 4 0.2433 0.2815 0.6972 1.0
C C17 4 0.2462 0.6140 0.9937 1.0
S S18 4 0.2233 0.7771 0.3300 1.0
N N19 4 0.1614 0.0631 0.6241 1.0
N N20 4 0.2079 0.1729 0.4164 1.0
O O21 4 0.0637 0.0367 0.6989 1.0
O O22 4 0.1302 0.6734 0.3843 1.0
O O23 4 0.1393 0.9049 0.3231 1.0
O O24 4 0.2108 0.9787 0.5601 1.0
]
|
[0.259,0.281,0.281,0.179,0.179,0.312,0.27,0.351,0.427,0.427,0.393,0.461,0.461,0.288,0.288,0.194,0.4,0.793,0.529,0.585,1.0,0.247,0.245,0.214,0.21,0.124,0.119,0.119,0.113,0.112,0.107,0.106,0.106,0.102,0.101,0.099,0.094,0.088,0.085,0.083]
|
COD
|
2207147
|
C12H48Mn2N12Sn2Te6
|
data_[Mn4Sn4Te12H96C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1006]
_cell_length_b [18.0190]
_cell_length_c [14.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnSnTe3H24(CN)6]
_chemical_formula_sum '[Mn4 Sn4 Te12 H96 C24 N24]'
_cell_volume [2074.0862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1154 0.6787 0.1271 1.0
Sn Sn1 4 0.4208 0.0905 0.9235 1.0
Te Te2 4 0.1905 0.1015 0.7136 1.0
Te Te3 4 0.2931 0.0004 0.0208 1.0
Te Te4 4 0.4763 0.7260 0.4866 1.0
H H5 4 0.0066 0.1336 0.0347 1.0
H H6 4 0.0138 0.2068 0.8158 1.0
H H7 4 0.0348 0.2373 0.5715 1.0
H H8 4 0.0570 0.6041 0.6348 1.0
H H9 4 0.0785 0.0699 0.2273 1.0
H H10 4 0.1101 0.1541 0.2604 1.0
H H11 4 0.1189 0.5729 0.9978 1.0
H H12 4 0.1319 0.1773 0.0113 1.0
H H13 4 0.1407 0.0367 0.3960 1.0
H H14 4 0.1430 0.7348 0.4864 1.0
H H15 4 0.1571 0.5682 0.2616 1.0
H H16 4 0.1743 0.7034 0.7565 1.0
H H17 4 0.1765 0.6371 0.3182 1.0
H H18 4 0.1796 0.5358 0.0983 1.0
H H19 4 0.2007 0.1183 0.5179 1.0
H H20 4 0.2174 0.6440 0.6430 1.0
H H21 4 0.2382 0.1777 0.4665 1.0
H H22 4 0.2996 0.0797 0.4072 1.0
H H23 4 0.3722 0.6167 0.0447 1.0
H H24 4 0.4030 0.1216 0.2795 1.0
H H25 4 0.4126 0.5361 0.0921 1.0
H H26 4 0.4342 0.7255 0.1773 1.0
H H27 4 0.4538 0.7040 0.2774 1.0
H H28 4 0.4806 0.5821 0.2549 1.0
C C29 4 0.0120 0.1723 0.9913 1.0
C C30 4 0.0703 0.1071 0.2714 1.0
C C31 4 0.0981 0.6507 0.6233 1.0
C C32 4 0.1794 0.0846 0.3867 1.0
C C33 4 0.3683 0.5844 0.0953 1.0
C C34 4 0.4790 0.6158 0.2037 1.0
N N35 4 0.0486 0.7427 0.4900 1.0
N N36 4 0.0885 0.7092 0.6884 1.0
N N37 4 0.1119 0.6137 0.2558 1.0
N N38 4 0.1677 0.1390 0.4551 1.0
N N39 4 0.1905 0.5770 0.0684 1.0
N N40 4 0.4077 0.6906 0.2095 1.0
]
|
[0.442,0.197,0.485,0.332,0.139,0.547,0.217,0.322,0.181,0.279,0.427,0.219,0.301,0.834,0.589,0.375,0.28,0.109,0.595,0.46,1.0,0.708,0.645,0.613,0.538,0.515,0.491,0.488,0.458,0.438,0.437,0.411,0.406,0.393,0.374,0.349,0.346,0.334,0.334,0.332]
|
COD
|
2236513
|
C7H7CsN2O8
|
data_[Cs4H28C28N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [15.1249]
_cell_length_b [4.6223]
_cell_length_c [19.0594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsH7C7(NO4)2]
_chemical_formula_sum '[Cs4 H28 C28 N8 O32]'
_cell_volume [1138.5378]
_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
[
Cs Cs0 4 0.3185 0.6143 0.4498 1.0
H H1 4 0.0247 0.1757 0.5721 1.0
H H2 4 0.1274 0.5663 0.7489 1.0
H H3 4 0.3067 0.6810 0.1612 1.0
H H4 4 0.4318 0.0410 0.1818 1.0
H H5 4 0.4750 0.2200 0.5910 1.0
H H6 4 0.4780 0.5220 0.9190 1.0
H H7 4 0.4970 0.1240 0.8200 1.0
C C8 4 0.0627 0.6317 0.1596 1.0
C C9 4 0.0756 0.0458 0.6071 1.0
C C10 4 0.1384 0.6797 0.7138 1.0
C C11 4 0.1675 0.0198 0.6098 1.0
C C12 4 0.2311 0.6614 0.7155 1.0
C C13 4 0.2458 0.6685 0.1619 1.0
C C14 4 0.3156 0.0455 0.2741 1.0
N N15 4 0.0374 0.1222 0.3452 1.0
N N16 4 0.1842 0.2001 0.5537 1.0
O O17 4 0.0569 0.1887 0.8103 1.0
O O18 4 0.0966 0.5756 0.8840 1.0
O O19 4 0.1201 0.1110 0.0143 1.0
O O20 4 0.2592 0.1482 0.5480 1.0
O O21 4 0.3130 0.1236 0.3358 1.0
O O22 4 0.3807 0.1190 0.2556 1.0
O O23 4 0.4499 0.5306 0.6499 1.0
O O24 4 0.4762 0.1402 0.5545 1.0
]
|
[0.272,0.501,0.94,0.577,0.501,0.347,0.3,0.466,0.975,0.281,0.438,0.627,0.671,0.929,0.751,0.451,0.554,0.819,0.696,0.94,1.0,0.702,0.63,0.565,0.532,0.491,0.484,0.465,0.462,0.447,0.44,0.394,0.393,0.383,0.372,0.351,0.338,0.335,0.33,0.319]
|
COD
|
2240491
|
C12H38N6P2Pt
|
data_[P2H38Pt1C12N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8871]
_cell_length_b [7.9499]
_cell_length_c [9.8910]
_cell_angle_alpha [76.8070]
_cell_angle_beta [73.2410]
_cell_angle_gamma [60.6520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H38Pt(C2N)6]
_chemical_formula_sum '[P2 H38 Pt1 C12 N6]'
_cell_volume [514.8125]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.4191 0.1925 0.2988 1.0
H H1 2 0.0160 0.8404 0.6880 1.0
H H2 2 0.0362 0.6085 0.8177 1.0
H H3 2 0.0618 0.5192 0.1981 1.0
H H4 2 0.0972 0.0904 0.4403 1.0
H H5 2 0.0984 0.5562 0.3756 1.0
H H6 2 0.1401 0.0908 0.9314 1.0
H H7 2 0.1509 0.0512 0.7769 1.0
H H8 2 0.1692 0.3716 0.0791 1.0
H H9 2 0.2029 0.9815 0.2993 1.0
H H10 2 0.2151 0.6776 0.3653 1.0
H H11 2 0.2471 0.4917 0.4795 1.0
H H12 2 0.2511 0.1764 0.7935 1.0
H H13 2 0.2983 0.8692 0.0539 1.0
H H14 2 0.3289 0.6295 0.8055 1.0
H H15 2 0.3844 0.6298 0.6366 1.0
H H16 2 0.4274 0.6649 0.9892 1.0
H H17 2 0.4592 0.4288 0.7360 1.0
H H18 2 0.4644 0.2211 0.9881 1.0
H H19 2 0.4900 0.1630 0.5570 1.0
Pt Pt20 1 0.5000 0.0000 0.5000 1.0
C C21 2 0.0894 0.3931 0.1757 1.0
C C22 2 0.1138 0.1072 0.3368 1.0
C C23 2 0.2224 0.0666 0.8357 1.0
C C24 2 0.2235 0.5476 0.3836 1.0
C C25 2 0.4176 0.7934 0.9864 1.0
C C26 2 0.4314 0.5651 0.7249 1.0
N N27 2 0.1983 0.2406 0.2756 1.0
N N28 2 0.3870 0.4243 0.2800 1.0
N N29 2 0.4051 0.8932 0.8436 1.0
]
|
[0.336,0.168,0.252,0.252,0.146,0.419,0.156,0.391,0.361,0.151,0.197,0.384,0.28,0.386,0.241,0.466,0.407,0.29,0.315,0.398,1.0,0.984,0.977,0.911,0.894,0.887,0.883,0.816,0.713,0.704,0.699,0.678,0.675,0.634,0.601,0.594,0.592,0.586,0.572,0.559]
|
COD
|
2220021
|
Cu3H8Na2O16Se4
|
data_[Na4Cu6H16Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2218]
_cell_length_b [8.9863]
_cell_length_c [15.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Cu3H8(SeO4)4]
_chemical_formula_sum '[Na4 Cu6 H16 Se8 O32]'
_cell_volume [740.7378]
_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 4 0.2585 0.6381 0.0407 1.0
Cu Cu1 4 0.2989 0.5709 0.8288 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
H H3 4 0.2260 0.5630 0.6310 1.0
H H4 4 0.2770 0.2070 0.3960 1.0
H H5 4 0.3720 0.2480 0.3260 1.0
H H6 4 0.4370 0.5490 0.5880 1.0
Se Se7 4 0.2025 0.2171 0.5969 1.0
Se Se8 4 0.2059 0.5396 0.2730 1.0
O O9 4 0.0088 0.5724 0.9050 1.0
O O10 4 0.0733 0.5597 0.7282 1.0
O O11 4 0.1289 0.2058 0.0001 1.0
O O12 4 0.2629 0.5600 0.3773 1.0
O O13 4 0.2781 0.5756 0.5780 1.0
O O14 4 0.3653 0.1725 0.3608 1.0
O O15 4 0.4169 0.0984 0.7476 1.0
O O16 4 0.4702 0.1207 0.5731 1.0
]
|
[0.309,0.383,0.391,0.699,0.57,0.382,0.591,0.64,0.466,0.398,0.32,0.695,0.841,0.419,0.757,0.641,0.657,0.314,0.634,0.335,1.0,0.728,0.549,0.445,0.426,0.404,0.361,0.334,0.322,0.319,0.283,0.278,0.237,0.234,0.233,0.229,0.225,0.221,0.216,0.216]
|
COD
|
2108189
|
C4H14Cl4IrKO3S2
|
data_[K4H56Ir4C16S8Cl16O12]
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
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1963]
_cell_length_b [7.4652]
_cell_length_c [16.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH14IrC4S2Cl4O3]
_chemical_formula_sum '[K4 H56 Ir4 C16 S8 Cl16 O12]'
_cell_volume [1492.0337]
_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 0.4811 0.5667 0.6860 1.0
H H1 4 0.0709 0.1200 0.1829 1.0
H H2 4 0.0824 0.6941 0.5311 1.0
H H3 4 0.0867 0.6456 0.9701 1.0
H H4 4 0.0970 0.1246 0.7986 1.0
H H5 4 0.1338 0.6668 0.4487 1.0
H H6 4 0.1381 0.5147 0.7418 1.0
H H7 4 0.1580 0.2293 0.3549 1.0
H H8 4 0.1700 0.0139 0.1530 1.0
H H9 4 0.2122 0.0822 0.8463 1.0
Ir Ir10 4 0.2422 0.0334 0.6371 1.0
H H11 4 0.2860 0.5021 0.9355 1.0
H H12 4 0.3145 0.6999 0.9137 1.0
H H13 4 0.3820 0.0340 0.9840 1.0
H H14 4 0.3887 0.1960 0.9571 1.0
H H15 4 0.3973 0.5881 0.9728 1.0
C C16 4 0.1246 0.7496 0.4921 1.0
C C17 4 0.1427 0.0713 0.1990 1.0
C C18 4 0.1677 0.1736 0.8182 1.0
C C19 4 0.3208 0.6107 0.9559 1.0
S S20 4 0.2338 0.2467 0.2346 1.0
S S21 4 0.2555 0.6886 0.0404 1.0
Cl Cl22 4 0.0597 0.5472 0.1535 1.0
Cl Cl23 4 0.1775 0.2261 0.5298 1.0
Cl Cl24 4 0.3068 0.6610 0.2452 1.0
Cl Cl25 4 0.4263 0.1132 0.6218 1.0
O O26 4 0.3124 0.6472 0.5699 1.0
O O27 4 0.3396 0.1670 0.2671 1.0
O O28 4 0.4085 0.0951 0.9513 1.0
]
|
[0.306,0.589,0.408,0.444,0.884,0.542,0.438,0.349,0.169,0.564,0.686,0.703,0.25,0.86,0.708,0.521,0.438,0.859,0.942,0.584,1.0,0.684,0.622,0.622,0.612,0.577,0.566,0.559,0.548,0.528,0.509,0.495,0.481,0.465,0.464,0.454,0.454,0.451,0.45,0.448]
|
COD
|
1550540
|
C14H8N4PtS2
|
data_[H32Pt4C56S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0870]
_cell_length_b [7.3490]
_cell_length_c [20.0760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8PtC14(SN2)2]
_chemical_formula_sum '[H32 Pt4 C56 S8 N16]'
_cell_volume [1413.4026]
_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 0.0837 0.6095 0.2580 1.0
H H1 4 0.1304 0.7464 0.3920 1.0
H H2 4 0.1428 0.2180 0.2921 1.0
H H3 4 0.2209 0.2140 0.9104 1.0
H H4 4 0.2320 0.5951 0.1898 1.0
H H5 4 0.3617 0.6068 0.1214 1.0
H H6 4 0.3665 0.6918 0.9244 1.0
H H7 4 0.4852 0.6233 0.0410 1.0
Pt Pt8 4 0.0982 0.2073 0.0346 1.0
C C9 4 0.0519 0.6439 0.2106 1.0
C C10 4 0.0828 0.2052 0.3194 1.0
C C11 4 0.0905 0.6807 0.1000 1.0
C C12 4 0.1282 0.2474 0.3897 1.0
C C13 4 0.1392 0.6339 0.1699 1.0
C C14 4 0.1753 0.6808 0.0525 1.0
C C15 4 0.1782 0.7268 0.9392 1.0
C C16 4 0.3101 0.0754 0.1776 1.0
C C17 4 0.3161 0.6395 0.0745 1.0
C C18 4 0.3192 0.6889 0.9579 1.0
C C19 4 0.3641 0.0158 0.2483 1.0
C C20 4 0.3887 0.6469 0.0266 1.0
C C21 4 0.3892 0.0745 0.1334 1.0
C C22 4 0.4675 0.5176 0.3436 1.0
S S23 4 0.1372 0.1436 0.1487 1.0
S S24 4 0.3215 0.1416 0.0465 1.0
N N25 4 0.0439 0.2350 0.4297 1.0
N N26 4 0.1066 0.7272 0.9850 1.0
N N27 4 0.3539 0.0282 0.8268 1.0
N N28 4 0.4040 0.5342 0.8047 1.0
]
|
[0.143,0.103,0.254,0.242,0.451,0.199,0.593,0.277,0.205,0.346,0.415,0.525,0.421,0.143,0.312,0.247,0.723,0.341,0.759,0.556,1.0,0.833,0.675,0.674,0.662,0.624,0.577,0.5,0.475,0.448,0.439,0.437,0.385,0.363,0.36,0.352,0.347,0.342,0.34,0.328]
|
COD
|
2242131
|
C10H14Cl3NO5
|
data_[H28C20N2Cl6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8494]
_cell_length_b [12.6458]
_cell_length_c [9.5658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C10NCl3O5]
_chemical_formula_sum '[H28 C20 N2 Cl6 O10]'
_cell_volume [684.2268]
_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 0.0820 0.4378 0.6693 1.0
H H1 2 0.0853 0.4530 0.8359 1.0
H H2 2 0.1091 0.1187 0.7909 1.0
H H3 2 0.1091 0.9302 0.6660 1.0
H H4 2 0.1210 0.3210 0.1280 1.0
H H5 2 0.1481 0.9103 0.2763 1.0
H H6 2 0.2282 0.7093 0.1268 1.0
H H7 2 0.2360 0.2300 0.0990 1.0
H H8 2 0.2494 0.9170 0.0190 1.0
H H9 2 0.2704 0.5966 0.0615 1.0
H H10 2 0.2820 0.7022 0.9712 1.0
H H11 2 0.3518 0.9492 0.5188 1.0
H H12 2 0.4745 0.0366 0.6367 1.0
H H13 2 0.4920 0.9774 0.9174 1.0
C C14 2 0.0251 0.4094 0.7496 1.0
C C15 2 0.2695 0.1008 0.8334 1.0
C C16 2 0.2798 0.9255 0.7191 1.0
C C17 2 0.3168 0.6713 0.0683 1.0
C C18 2 0.3237 0.9863 0.8614 1.0
C C19 2 0.3418 0.2912 0.8236 1.0
C C20 2 0.4173 0.3050 0.2656 1.0
C C21 2 0.4228 0.1801 0.8619 1.0
C C22 2 0.4229 0.2071 0.3659 1.0
C C23 2 0.4330 0.9608 0.6218 1.0
N N24 2 0.2535 0.2954 0.1287 1.0
Cl Cl25 2 0.1427 0.1908 0.4018 1.0
Cl Cl26 2 0.3619 0.7244 0.4670 1.0
Cl Cl27 2 0.4936 0.0913 0.2813 1.0
O O28 2 0.1078 0.3021 0.7791 1.0
O O29 2 0.1689 0.9449 0.9426 1.0
O O30 2 0.3476 0.8163 0.7463 1.0
O O31 2 0.3602 0.3953 0.3345 1.0
O O32 2 0.4762 0.3654 0.8318 1.0
]
|
[0.174,0.462,0.462,0.234,0.189,0.363,0.389,0.336,0.391,0.189,0.536,0.629,0.327,0.296,0.537,0.453,0.349,0.213,0.402,0.213,1.0,0.985,0.972,0.759,0.718,0.714,0.712,0.705,0.701,0.68,0.668,0.657,0.614,0.609,0.551,0.546,0.531,0.53,0.521,0.493]
|
COD
|
2227353
|
C14H14Fe2N2O13
|
data_[Fe8H56C56N8O52]
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 [P2_1/c]
_cell_length_a [11.4786]
_cell_length_b [21.7080]
_cell_length_c [7.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2H14C14N2O13]
_chemical_formula_sum '[Fe8 H56 C56 N8 O52]'
_cell_volume [1826.2437]
_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
[
Fe Fe0 4 0.1068 0.6191 0.7008 1.0
Fe Fe1 4 0.3690 0.6204 0.7793 1.0
H H2 4 0.0060 0.1610 0.0630 1.0
H H3 4 0.0270 0.6060 0.3990 1.0
H H4 4 0.1830 0.7200 0.2450 1.0
H H5 4 0.1886 0.0780 0.0597 1.0
H H6 4 0.2010 0.6320 0.9860 1.0
H H7 4 0.2253 0.0072 0.5172 1.0
H H8 4 0.2440 0.1923 0.4627 1.0
H H9 4 0.2656 0.1779 0.0435 1.0
H H10 4 0.2760 0.6320 0.4930 1.0
H H11 4 0.2930 0.5039 0.4304 1.0
H H12 4 0.2960 0.7170 0.2380 1.0
H H13 4 0.3201 0.0944 0.4037 1.0
H H14 4 0.4610 0.6110 0.0860 1.0
H H15 4 0.4780 0.6730 0.0260 1.0
C C16 4 0.0193 0.0062 0.7233 1.0
C C17 4 0.0388 0.2193 0.6557 1.0
C C18 4 0.0924 0.0552 0.6318 1.0
C C19 4 0.1027 0.1614 0.5996 1.0
C C20 4 0.1952 0.0465 0.5364 1.0
C C21 4 0.2059 0.1571 0.5038 1.0
C C22 4 0.2517 0.0985 0.4704 1.0
C C23 4 0.2600 0.0850 0.0037 1.0
C C24 4 0.3062 0.1446 0.9951 1.0
C C25 4 0.3222 0.0360 0.9274 1.0
C C26 4 0.4128 0.1530 0.9138 1.0
C C27 4 0.4279 0.0486 0.8479 1.0
C C28 4 0.4780 0.2130 0.8853 1.0
C C29 4 0.4912 0.5036 0.7460 1.0
N N30 4 0.0478 0.1110 0.6582 1.0
N N31 4 0.4717 0.1053 0.8448 1.0
O O32 4 0.0233 0.6300 0.4638 1.0
O O33 4 0.0531 0.5476 0.2153 1.0
O O34 4 0.0581 0.7098 0.7617 1.0
O O35 4 0.0719 0.5267 0.6960 1.0
O O36 4 0.0833 0.2305 0.1214 1.0
O O37 4 0.2187 0.6198 0.9024 1.0
O O38 4 0.2372 0.6922 0.2446 1.0
O O39 4 0.2581 0.6166 0.5753 1.0
O O40 4 0.3989 0.5283 0.8123 1.0
O O41 4 0.4229 0.7075 0.6927 1.0
O O42 4 0.4320 0.2389 0.4362 1.0
O O43 4 0.4450 0.6407 0.0187 1.0
O O44 4 0.4819 0.5511 0.2494 1.0
]
|
[0.722,0.869,0.27,0.672,0.842,0.961,0.6,0.509,0.713,0.346,0.324,0.489,0.957,0.767,0.673,0.458,0.09,0.334,0.396,0.306,1.0,0.997,0.983,0.951,0.944,0.903,0.875,0.872,0.842,0.826,0.78,0.778,0.774,0.751,0.719,0.658,0.641,0.641,0.616,0.612]
|
COD
|
2224822
|
C21H21F2NO
|
data_[H42C42N2O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8481]
_cell_length_b [10.5417]
_cell_length_c [10.9333]
_cell_angle_alpha [76.1960]
_cell_angle_beta [80.0260]
_cell_angle_gamma [86.0140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21NOF2]
_chemical_formula_sum '[H42 C42 N2 O2 F4]'
_cell_volume [864.7604]
_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 0.0706 0.4027 0.0669 1.0
H H1 2 0.0707 0.8451 0.7535 1.0
H H2 2 0.0799 0.4559 0.7473 1.0
H H3 2 0.0899 0.7515 0.4291 1.0
H H4 2 0.1205 0.8022 0.1672 1.0
H H5 2 0.1534 0.9132 0.5279 1.0
H H6 2 0.1772 0.5368 0.4799 1.0
H H7 2 0.1776 0.2939 0.1488 1.0
H H8 2 0.1780 0.4390 0.1613 1.0
H H9 2 0.2059 0.1698 0.6689 1.0
H H10 2 0.2077 0.5013 0.8222 1.0
H H11 2 0.2654 0.0475 0.8612 1.0
H H12 2 0.3405 0.4415 0.6289 1.0
H H13 2 0.3468 0.6168 0.4412 1.0
H H14 2 0.3520 0.8680 0.6610 1.0
H H15 2 0.3837 0.6975 0.1911 1.0
H H16 2 0.3966 0.5760 0.6440 1.0
H H17 2 0.4217 0.2177 0.4949 1.0
H H18 2 0.4454 0.6548 0.8321 1.0
H H19 2 0.4533 0.3761 0.9768 1.0
H H20 2 0.4570 0.0351 0.1223 1.0
C C21 2 0.0112 0.3071 0.3829 1.0
C C22 2 0.0465 0.6521 0.7466 1.0
C C23 2 0.1093 0.3732 0.1479 1.0
C C24 2 0.1285 0.7877 0.9871 1.0
C C25 2 0.1369 0.7231 0.5091 1.0
C C26 2 0.1498 0.7686 0.7582 1.0
C C27 2 0.1566 0.5251 0.7448 1.0
C C28 2 0.1865 0.7716 0.1004 1.0
C C29 2 0.2188 0.7452 0.8825 1.0
C C30 2 0.2341 0.8380 0.5277 1.0
C C31 2 0.2444 0.5969 0.5055 1.0
C C32 2 0.3003 0.5299 0.6319 1.0
C C33 2 0.3183 0.1388 0.6765 1.0
C C34 2 0.3426 0.7099 0.1141 1.0
C C35 2 0.3531 0.0650 0.7909 1.0
C C36 2 0.3558 0.9528 0.3033 1.0
C C37 2 0.3783 0.6841 0.8993 1.0
C C38 2 0.3833 0.8758 0.4198 1.0
C C39 2 0.4399 0.6658 0.0139 1.0
C C40 2 0.4483 0.1678 0.5720 1.0
C C41 2 0.4824 0.9830 0.1988 1.0
N N42 2 0.2938 0.8002 0.6512 1.0
O O43 2 0.1609 0.3034 0.3977 1.0
F F44 2 0.0261 0.1474 0.0259 1.0
F F45 2 0.1900 0.9968 0.2919 1.0
]
|
[0.301,0.162,0.204,0.21,0.236,0.233,0.508,0.329,0.349,0.461,0.441,0.567,0.308,0.287,0.348,0.192,0.464,0.426,0.283,0.41,1.0,0.426,0.356,0.327,0.292,0.192,0.181,0.159,0.15,0.142,0.115,0.114,0.108,0.108,0.107,0.106,0.099,0.096,0.094,0.089]
|
COD
|
2231440
|
C21H13NO2
|
data_[H52C84N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9451]
_cell_length_b [11.5412]
_cell_length_c [15.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C21NO2]
_chemical_formula_sum '[H52 C84 N4 O8]'
_cell_volume [1494.2633]
_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 0.0048 0.7484 0.1411 1.0
H H1 4 0.0308 0.6096 0.2565 1.0
H H2 4 0.0877 0.6207 0.9544 1.0
H H3 4 0.0967 0.0679 0.9862 1.0
H H4 4 0.1218 0.1181 0.1407 1.0
H H5 4 0.1624 0.0552 0.5295 1.0
H H6 4 0.2016 0.6835 0.8412 1.0
H H7 4 0.2155 0.5958 0.5659 1.0
H H8 4 0.3027 0.2323 0.6491 1.0
H H9 4 0.3517 0.1699 0.4926 1.0
H H10 4 0.4037 0.6523 0.7524 1.0
H H11 4 0.4059 0.6947 0.5180 1.0
H H12 4 0.4800 0.6363 0.3872 1.0
C C13 4 0.0427 0.1704 0.2488 1.0
C C14 4 0.0580 0.2479 0.8173 1.0
C C15 4 0.1339 0.1759 0.1870 1.0
C C16 4 0.1652 0.5749 0.9390 1.0
C C17 4 0.1674 0.1595 0.8247 1.0
C C18 4 0.1733 0.0269 0.9658 1.0
C C19 4 0.2098 0.0300 0.4836 1.0
C C20 4 0.2154 0.0634 0.8878 1.0
C C21 4 0.2336 0.6124 0.8723 1.0
C C22 4 0.2417 0.2362 0.6917 1.0
C C23 4 0.2444 0.5697 0.5130 1.0
C C24 4 0.2569 0.1540 0.7614 1.0
C C25 4 0.3219 0.0980 0.4622 1.0
C C26 4 0.3298 0.0021 0.8593 1.0
C C27 4 0.3494 0.5464 0.8503 1.0
C C28 4 0.3578 0.6290 0.4840 1.0
C C29 4 0.3900 0.0591 0.3955 1.0
C C30 4 0.4028 0.5951 0.4068 1.0
C C31 4 0.4108 0.5940 0.1815 1.0
C C32 4 0.4321 0.5822 0.7859 1.0
C C33 4 0.4510 0.0183 0.7279 1.0
N N34 4 0.3552 0.0575 0.7822 1.0
O O35 4 0.3099 0.6588 0.1905 1.0
O O36 4 0.4974 0.6282 0.1239 1.0
]
|
[0.313,0.264,0.309,0.2,0.17,0.114,0.229,0.345,0.275,0.152,0.206,0.325,0.245,0.298,0.622,0.415,0.526,0.496,0.171,0.31,1.0,0.651,0.435,0.404,0.253,0.251,0.237,0.235,0.229,0.229,0.215,0.201,0.201,0.156,0.146,0.146,0.14,0.129,0.125,0.124]
|
COD
|
2207527
|
C24H24N4O4Si
|
data_[Si2H48C48N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [9.6610]
_cell_length_b [10.3640]
_cell_length_c [12.2300]
_cell_angle_alpha [107.7400]
_cell_angle_beta [94.6800]
_cell_angle_gamma [99.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH24C24(NO)4]
_chemical_formula_sum '[Si2 H48 C48 N8 O8]'
_cell_volume [1140.1217]
_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
[
Si Si0 2 0.2803 0.2427 0.3230 1.0
H H1 2 0.0172 0.8470 0.6855 1.0
H H2 2 0.0279 0.7898 0.3041 1.0
H H3 2 0.0518 0.1183 0.6030 1.0
H H4 2 0.0730 0.8178 0.0001 1.0
H H5 2 0.0838 0.4649 0.8855 1.0
H H6 2 0.1145 0.2780 0.6626 1.0
H H7 2 0.1174 0.3901 0.2141 1.0
H H8 2 0.1795 0.6664 0.5933 1.0
H H9 2 0.1825 0.5320 0.0063 1.0
H H10 2 0.2233 0.0120 0.4285 1.0
H H11 2 0.2467 0.4577 0.8941 1.0
H H12 2 0.2558 0.9982 0.1072 1.0
H H13 2 0.2651 0.4626 0.5467 1.0
H H14 2 0.2823 0.7376 0.2217 1.0
H H15 2 0.2954 0.8562 0.8511 1.0
H H16 2 0.3143 0.2198 0.8516 1.0
H H17 2 0.3278 0.9749 0.5922 1.0
H H18 2 0.3370 0.7755 0.1145 1.0
H H19 2 0.3512 0.1350 0.9344 1.0
H H20 2 0.3849 0.2986 0.9815 1.0
H H21 2 0.4050 0.6707 0.1624 1.0
H H22 2 0.4213 0.4651 0.2453 1.0
H H23 2 0.4943 0.9037 0.7649 1.0
H H24 2 0.4994 0.6323 0.4900 1.0
C C25 2 0.0024 0.0850 0.2500 1.0
C C26 2 0.0282 0.2088 0.6334 1.0
C C27 2 0.0568 0.8881 0.0646 1.0
C C28 2 0.0767 0.1118 0.9013 1.0
C C29 2 0.0992 0.6409 0.4266 1.0
C C30 2 0.1313 0.4464 0.2921 1.0
C C31 2 0.1398 0.0977 0.2262 1.0
C C32 2 0.1645 0.9944 0.1288 1.0
C C33 2 0.1683 0.6080 0.5161 1.0
C C34 2 0.1781 0.5138 0.9234 1.0
C C35 2 0.2040 0.4026 0.3719 1.0
C C36 2 0.2193 0.4882 0.4880 1.0
C C37 2 0.2997 0.0778 0.4771 1.0
C C38 2 0.3191 0.2177 0.9306 1.0
C C39 2 0.3264 0.6652 0.8495 1.0
C C40 2 0.3500 0.1973 0.4505 1.0
C C41 2 0.3551 0.7919 0.8304 1.0
C C42 2 0.3609 0.0552 0.5738 1.0
C C43 2 0.3647 0.7534 0.1837 1.0
C C44 2 0.4374 0.2765 0.2483 1.0
C C45 2 0.4638 0.2871 0.5263 1.0
C C46 2 0.4730 0.8197 0.7803 1.0
C C47 2 0.4734 0.1558 0.6431 1.0
C C48 2 0.4786 0.3985 0.2255 1.0
N N49 2 0.0789 0.5633 0.3173 1.0
N N50 2 0.1064 0.0167 0.8116 1.0
N N51 2 0.4054 0.5702 0.8229 1.0
N N52 2 0.4736 0.7311 0.3787 1.0
O O53 2 0.0514 0.7617 0.4570 1.0
O O54 2 0.1812 0.2174 0.9664 1.0
O O55 2 0.2094 0.6418 0.8999 1.0
O O56 2 0.4680 0.8660 0.2612 1.0
]
|
[0.266,0.21,0.212,0.243,0.462,0.29,0.342,0.34,0.287,0.259,0.202,0.244,0.232,0.277,0.494,0.272,0.35,0.305,0.345,0.382,1.0,0.989,0.911,0.66,0.509,0.467,0.411,0.41,0.399,0.394,0.384,0.376,0.354,0.338,0.334,0.333,0.319,0.305,0.281,0.279]
|
COD
|
2231722
|
C18H20N2O5S
|
data_[H40C36S2N4O10]
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 [8.4531]
_cell_length_b [5.2521]
_cell_length_c [20.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H20C18SN2O5]
_chemical_formula_sum '[H40 C36 S2 N4 O10]'
_cell_volume [917.2800]
_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 0.0439 0.2311 0.9048 1.0
H H1 2 0.0566 0.1686 0.7377 1.0
H H2 2 0.0761 0.1974 0.5264 1.0
H H3 2 0.0896 0.5178 0.8973 1.0
H H4 2 0.1023 0.8517 0.5963 1.0
H H5 2 0.1150 0.0358 0.0069 1.0
H H6 2 0.1607 0.4747 0.6925 1.0
H H7 2 0.1769 0.7169 0.3868 1.0
H H8 2 0.1823 0.2471 0.3298 1.0
H H9 2 0.2039 0.3026 0.8792 1.0
H H10 2 0.2140 0.2592 0.2187 1.0
H H11 2 0.2528 0.0243 0.1113 1.0
H H12 2 0.2740 0.4876 0.7575 1.0
H H13 2 0.2969 0.4285 0.5082 1.0
H H14 2 0.3435 0.6676 0.9704 1.0
H H15 2 0.3478 0.7370 0.6503 1.0
H H16 2 0.3516 0.1498 0.3187 1.0
H H17 2 0.3750 0.9410 0.4520 1.0
H H18 2 0.4130 0.6590 0.2271 1.0
H H19 2 0.4832 0.6597 0.0731 1.0
C C20 2 0.1307 0.3506 0.9083 1.0
C C21 2 0.1348 0.6132 0.2391 1.0
C C22 2 0.1767 0.1528 0.5474 1.0
C C23 2 0.1902 0.1612 0.0202 1.0
C C24 2 0.1926 0.9441 0.5898 1.0
C C25 2 0.2171 0.3511 0.9774 1.0
C C26 2 0.2547 0.3994 0.2473 1.0
C C27 2 0.2730 0.1527 0.0828 1.0
C C28 2 0.2837 0.2991 0.3172 1.0
C C29 2 0.2860 0.6835 0.3936 1.0
C C30 2 0.3070 0.2908 0.5365 1.0
C C31 2 0.3258 0.5359 0.9983 1.0
C C32 2 0.3389 0.8742 0.6219 1.0
C C33 2 0.3599 0.4909 0.3649 1.0
C C34 2 0.3845 0.3366 0.1018 1.0
C C35 2 0.4098 0.5318 0.0598 1.0
C C36 2 0.4547 0.2203 0.5687 1.0
C C37 2 0.4758 0.0127 0.6113 1.0
S S38 2 0.4961 0.3298 0.1792 1.0
N N39 2 0.3962 0.8178 0.4332 1.0
N N40 2 0.4035 0.4923 0.2272 1.0
O O41 2 0.0007 0.0429 0.7408 1.0
O O42 2 0.1563 0.8175 0.2175 1.0
O O43 2 0.1782 0.4515 0.7357 1.0
O O44 2 0.3568 0.9579 0.8240 1.0
O O45 2 0.4980 0.0709 0.2012 1.0
]
|
[0.407,0.23,0.239,0.223,0.187,0.268,0.34,0.315,0.431,0.235,0.248,0.281,0.251,0.133,0.12,0.305,0.345,0.236,0.305,0.273,1.0,0.773,0.773,0.768,0.746,0.652,0.616,0.614,0.56,0.547,0.544,0.475,0.47,0.44,0.434,0.433,0.431,0.424,0.349,0.313]
|
COD
|
2108063
|
C8H40Cr6N4O36U4
|
data_[U4Cr6H40C8N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
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 [8.8638]
_cell_length_b [11.1097]
_cell_length_c [11.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [U2Cr3H20C4(NO9)2]
_chemical_formula_sum '[U4 Cr6 H40 C8 N4 O36]'
_cell_volume [1081.9024]
_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
[
U U0 2 0.4335 0.0055 0.0846 1.0
U U1 2 0.4880 0.9180 0.6092 1.0
Cr Cr2 2 0.2787 0.3355 0.0667 1.0
Cr Cr3 2 0.2918 0.1111 0.3457 1.0
Cr Cr4 2 0.4186 0.1840 0.7787 1.0
H H5 2 0.0023 0.1984 0.7867 1.0
H H6 2 0.0035 0.8831 0.3883 1.0
H H7 2 0.0277 0.8341 0.7115 1.0
H H8 2 0.0502 0.0555 0.9367 1.0
H H9 2 0.0720 0.0286 0.4738 1.0
H H10 2 0.0792 0.4560 0.4882 1.0
H H11 2 0.0868 0.4346 0.2577 1.0
H H12 2 0.0953 0.6979 0.4713 1.0
H H13 2 0.1122 0.5940 0.9147 1.0
H H14 2 0.1167 0.4820 0.6970 1.0
H H15 2 0.1177 0.7334 0.9608 1.0
H H16 2 0.1196 0.6812 0.6165 1.0
H H17 2 0.1253 0.5703 0.0496 1.0
H H18 2 0.1568 0.7455 0.1841 1.0
H H19 2 0.1570 0.6148 0.2488 1.0
H H20 2 0.1791 0.3929 0.6088 1.0
H H21 2 0.2463 0.6214 0.5562 1.0
H H22 2 0.2522 0.6377 0.0360 1.0
H H23 2 0.3368 0.7233 0.4277 1.0
H H24 2 0.4293 0.8097 0.3590 1.0
C C25 2 0.0863 0.4395 0.6167 1.0
C C26 2 0.0914 0.6732 0.1881 1.0
C C27 2 0.1321 0.6417 0.5421 1.0
C C28 2 0.1380 0.6477 0.9877 1.0
N N29 2 0.0356 0.6147 0.0655 1.0
N N30 2 0.0360 0.5300 0.5160 1.0
O O31 2 0.0099 0.9226 0.7164 1.0
O O32 2 0.1039 0.3755 0.9823 1.0
O O33 2 0.1224 0.1780 0.2886 1.0
O O34 2 0.2291 0.1838 0.7076 1.0
O O35 2 0.2544 0.9357 0.9898 1.0
O O36 2 0.2813 0.1826 0.0706 1.0
O O37 2 0.2865 0.0366 0.4730 1.0
O O38 2 0.3095 0.3923 0.2071 1.0
O O39 2 0.3214 0.0064 0.2495 1.0
O O40 2 0.3361 0.8783 0.6760 1.0
O O41 2 0.3572 0.8090 0.4108 1.0
O O42 2 0.3652 0.4569 0.4604 1.0
O O43 2 0.3912 0.5776 0.8242 1.0
O O44 2 0.4173 0.3862 0.0097 1.0
O O45 2 0.4390 0.2105 0.3811 1.0
O O46 2 0.4569 0.1134 0.9118 1.0
O O47 2 0.4869 0.6117 0.3109 1.0
O O48 2 0.4883 0.3241 0.7991 1.0
]
|
[0.263,0.263,0.344,0.565,0.565,0.259,0.202,0.366,0.259,0.202,0.324,0.568,0.568,0.623,0.323,0.116,0.324,0.462,0.323,0.624,1.0,1.0,0.896,0.739,0.72,0.715,0.715,0.686,0.677,0.673,0.661,0.657,0.653,0.609,0.606,0.598,0.594,0.584,0.581,0.568]
|
COD
|
2229131
|
C13H13N3OS
|
data_[H104C104S8N24O8]
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 [12.9464]
_cell_length_b [13.8613]
_cell_length_c [16.6155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13SN3O]
_chemical_formula_sum '[H104 C104 S8 N24 O8]'
_cell_volume [2632.0153]
_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 0.0177 0.1591 0.1519 1.0
H H1 4 0.0341 0.2116 0.4555 1.0
H H2 4 0.0540 0.2325 0.6551 1.0
H H3 4 0.0612 0.7233 0.2017 1.0
H H4 4 0.0632 0.7410 0.3440 1.0
H H5 4 0.0833 0.5042 0.8801 1.0
H H6 4 0.0848 0.0669 0.8913 1.0
H H7 4 0.0953 0.5122 0.2153 1.0
H H8 4 0.1016 0.0149 0.0362 1.0
H H9 4 0.1448 0.7136 0.0116 1.0
H H10 4 0.2114 0.0236 0.1915 1.0
H H11 4 0.2228 0.6547 0.1649 1.0
H H12 4 0.2443 0.2155 0.2954 1.0
H H13 4 0.2953 0.6737 0.5068 1.0
H H14 4 0.3089 0.0811 0.7415 1.0
H H15 4 0.3126 0.5262 0.0019 1.0
H H16 4 0.3172 0.2263 0.5953 1.0
H H17 4 0.3405 0.1996 0.4512 1.0
H H18 4 0.3790 0.0921 0.0071 1.0
H H19 4 0.3925 0.0402 0.3255 1.0
H H20 4 0.4045 0.6963 0.8547 1.0
H H21 4 0.4581 0.1309 0.3159 1.0
H H22 4 0.4772 0.6211 0.0025 1.0
H H23 4 0.4809 0.1150 0.8550 1.0
H H24 4 0.4888 0.1013 0.1634 1.0
H H25 4 0.4942 0.5272 0.1851 1.0
C C26 4 0.0164 0.2217 0.1761 1.0
C C27 4 0.0199 0.2178 0.3289 1.0
C C28 4 0.0767 0.2099 0.4235 1.0
C C29 4 0.0806 0.2177 0.2793 1.0
C C30 4 0.1012 0.5367 0.8393 1.0
C C31 4 0.1774 0.0093 0.8447 1.0
C C32 4 0.1803 0.0314 0.0615 1.0
C C33 4 0.1972 0.1993 0.4694 1.0
C C34 4 0.2013 0.2126 0.3271 1.0
C C35 4 0.2166 0.5741 0.8718 1.0
C C36 4 0.2170 0.7296 0.0601 1.0
C C37 4 0.2287 0.0500 0.0053 1.0
C C38 4 0.2400 0.1213 0.6156 1.0
C C39 4 0.2462 0.0369 0.1549 1.0
C C40 4 0.2592 0.2033 0.4207 1.0
C C41 4 0.2607 0.6977 0.1446 1.0
C C42 4 0.3012 0.7072 0.5573 1.0
C C43 4 0.3098 0.5627 0.9539 1.0
C C44 4 0.3450 0.0774 0.0440 1.0
C C45 4 0.3614 0.6566 0.8730 1.0
C C46 4 0.3629 0.0616 0.1950 1.0
C C47 4 0.3920 0.7055 0.6427 1.0
C C48 4 0.4018 0.6156 0.9543 1.0
C C49 4 0.4107 0.0829 0.1380 1.0
C C50 4 0.4365 0.0653 0.2971 1.0
C C51 4 0.4980 0.1565 0.8189 1.0
S S52 4 0.1247 0.0459 0.5752 1.0
S S53 4 0.3056 0.5379 0.3603 1.0
N N54 4 0.0209 0.5459 0.7566 1.0
N N55 4 0.0862 0.0101 0.7599 1.0
N N56 4 0.1543 0.0446 0.9100 1.0
N N57 4 0.2601 0.1872 0.5660 1.0
N N58 4 0.3209 0.1167 0.7044 1.0
N N59 4 0.4226 0.1691 0.7349 1.0
O O60 4 0.2449 0.6312 0.8190 1.0
O O61 4 0.3683 0.7359 0.1979 1.0
]
|
[0.298,0.253,0.275,0.264,0.172,0.263,0.161,0.389,0.302,0.297,0.224,0.431,0.285,0.331,0.338,0.443,0.481,0.176,0.467,0.485,1.0,0.8,0.667,0.582,0.563,0.387,0.38,0.372,0.327,0.305,0.288,0.269,0.269,0.258,0.227,0.202,0.191,0.154,0.134,0.123]
|
COD
|
2014182
|
C12H12N6
|
data_[H24C24N12]
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 [4.4395]
_cell_length_b [7.4724]
_cell_length_c [18.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C2N]
_chemical_formula_sum '[H24 C24 N12]'
_cell_volume [596.0437]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0019 0.1289 0.6667 1.0
H H1 4 0.0557 0.2183 0.5935 1.0
H H2 4 0.2230 0.5050 0.6800 1.0
H H3 4 0.2744 0.7188 0.8890 1.0
H H4 4 0.3536 0.1530 0.9746 1.0
H H5 4 0.3859 0.7270 0.2429 1.0
C C6 4 0.0874 0.6514 0.8849 1.0
C C7 4 0.1577 0.0221 0.4250 1.0
C C8 4 0.3333 0.1600 0.3936 1.0
C C9 4 0.3481 0.5931 0.6612 1.0
C C10 4 0.4225 0.1794 0.9303 1.0
C C11 4 0.4366 0.7497 0.6980 1.0
N N12 4 0.0825 0.0663 0.4859 1.0
N N13 4 0.4032 0.1247 0.3285 1.0
N N14 4 0.4189 0.5557 0.5966 1.0
]
|
[0.305,0.352,0.171,0.219,0.338,0.228,0.266,0.455,0.599,0.435,0.616,0.142,0.417,0.363,0.416,0.287,0.564,0.358,0.109,0.591,1.0,0.684,0.65,0.645,0.385,0.367,0.356,0.327,0.293,0.247,0.197,0.187,0.173,0.167,0.166,0.153,0.151,0.15,0.15,0.146]
|
COD
|
2215452
|
C18H20N2O4Pt
|
data_[H80Pt4C72N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7339]
_cell_length_b [14.5313]
_cell_length_c [9.7716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H20PtC18(NO2)2]
_chemical_formula_sum '[H80 Pt4 C72 N8 O16]'
_cell_volume [1808.1380]
_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 0.0306 0.1669 0.3361 1.0
H H1 8 0.0342 0.1300 0.4868 1.0
H H2 8 0.0520 0.0624 0.3640 1.0
H H3 8 0.0538 0.7045 0.8930 0.5
H H4 8 0.0886 0.6898 0.8941 0.5
H H5 8 0.0971 0.0071 0.7483 1.0
H H6 8 0.1161 0.0442 0.1011 1.0
H H7 8 0.1862 0.1634 0.9773 1.0
H H8 8 0.2242 0.6557 0.9265 0.5
H H9 8 0.2248 0.5371 0.2464 1.0
H H10 8 0.2411 0.2433 0.3809 0.5
H H11 8 0.2480 0.1899 0.6059 0.5
H H12 8 0.2481 0.2040 0.6508 0.5
Pt Pt13 4 0.1152 0.7500 0.4086 1.0
C C14 8 0.0143 0.1157 0.3945 1.0
C C15 8 0.0487 0.6638 0.1554 1.0
C C16 8 0.1010 0.5970 0.6110 1.0
C C17 8 0.1415 0.5272 0.6925 1.0
C C18 8 0.1873 0.0579 0.1070 1.0
C C19 8 0.2137 0.7211 0.9407 0.5
C C20 8 0.2305 0.1282 0.0318 1.0
C C21 8 0.2478 0.5089 0.6906 1.0
C C22 4 0.0967 0.7500 0.0908 1.0
C C23 4 0.0995 0.7500 0.9345 1.0
C C24 4 0.2208 0.7500 0.0914 1.0
N N25 8 0.1667 0.6487 0.5328 1.0
O O26 8 0.0026 0.6077 0.0849 1.0
O O27 8 0.0609 0.6508 0.2856 1.0
]
|
[0.216,0.31,0.643,0.52,0.309,0.428,0.154,0.288,0.444,0.439,0.288,0.521,0.229,0.52,0.334,0.412,0.767,0.561,0.759,0.242,1.0,0.529,0.468,0.463,0.458,0.454,0.444,0.407,0.395,0.38,0.329,0.326,0.319,0.318,0.282,0.281,0.27,0.27,0.269,0.268]
|
COD
|
2227233
|
C21H18O3
|
data_[H72C84O12]
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 [10.5233]
_cell_length_b [12.7712]
_cell_length_c [13.0588]
_cell_angle_alpha [93.1020]
_cell_angle_beta [101.6090]
_cell_angle_gamma [99.2190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7O]
_chemical_formula_sum '[H72 C84 O12]'
_cell_volume [1690.1511]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0038 0.4299 0.6647 1.0
H H1 2 0.0075 0.7965 0.6438 1.0
H H2 2 0.0227 0.7094 0.0369 0.69
H H3 2 0.0278 0.5666 0.8683 1.0
H H4 2 0.0318 0.7587 0.0859 0.31
H H5 2 0.0375 0.3474 0.1940 1.0
H H6 2 0.0402 0.3486 0.4980 1.0
H H7 2 0.0451 0.6647 0.1473 0.69
H H8 2 0.0533 0.2121 0.7058 1.0
H H9 2 0.0542 0.8947 0.0646 0.69
H H10 2 0.0602 0.0887 0.1261 0.69
H H11 2 0.0937 0.4687 0.2253 1.0
H H12 2 0.0949 0.6757 0.1547 0.31
H H13 2 0.1144 0.9378 0.1096 0.31
H H14 2 0.1329 0.8001 0.4214 1.0
H H15 2 0.1437 0.6529 0.0737 0.69
H H16 2 0.1455 0.7075 0.0537 0.31
H H17 2 0.1613 0.1155 0.4641 1.0
H H18 2 0.1632 0.1301 0.1991 0.31
H H19 2 0.1633 0.3993 0.4558 1.0
H H20 2 0.1694 0.1109 0.0603 0.69
H H21 2 0.1820 0.3365 0.5561 1.0
H H22 2 0.1990 0.1550 0.1786 0.69
H H23 2 0.2162 0.1222 0.8182 1.0
H H24 2 0.2193 0.4669 0.0645 1.0
H H25 2 0.2395 0.9637 0.5059 1.0
H H26 2 0.2566 0.5237 0.9087 1.0
H H27 2 0.2719 0.1424 0.1321 0.31
H H28 2 0.2771 0.5733 0.5240 1.0
H H29 2 0.3110 0.1713 0.2539 0.31
H H30 2 0.3134 0.8238 0.6310 1.0
H H31 2 0.3225 0.3346 0.1401 1.0
H H32 2 0.3651 0.0637 0.2649 0.69
H H33 2 0.3712 0.5121 0.7606 1.0
H H34 2 0.3816 0.7477 0.5702 1.0
H H35 2 0.3966 0.1104 0.6427 0.31
H H36 2 0.4222 0.7666 0.6929 1.0
H H37 2 0.4259 0.7560 0.0910 1.0
H H38 2 0.4371 0.0521 0.3244 0.31
H H39 2 0.4477 0.1103 0.6868 0.69
H H40 2 0.4530 0.4375 0.4268 1.0
H H41 2 0.4628 0.2571 0.0600 1.0
H H42 2 0.4676 0.0848 0.5520 0.31
H H43 2 0.4699 0.8687 0.3998 0.69
H H44 2 0.4846 0.0144 0.6257 0.69
H H45 2 0.4880 0.2018 0.6033 0.31
H H46 2 0.4959 0.9432 0.9272 1.0
C C47 2 0.0028 0.0460 0.3501 1.0
C C48 2 0.0106 0.1458 0.6727 1.0
C C49 2 0.0150 0.4171 0.1996 1.0
C C50 2 0.0487 0.8620 0.6793 1.0
C C51 2 0.0615 0.0533 0.7020 1.0
C C52 2 0.0649 0.4895 0.6594 1.0
C C53 2 0.0764 0.5801 0.7258 1.0
C C54 2 0.0880 0.6981 0.0961 0.69
C C55 2 0.0997 0.8614 0.4031 1.0
C C56 2 0.1120 0.7329 0.1118 0.31
C C57 2 0.1174 0.0504 0.4291 1.0
C C58 2 0.1307 0.8974 0.1156 0.69
C C59 2 0.1307 0.3830 0.5177 1.0
C C60 2 0.1411 0.4845 0.5856 1.0
C C61 2 0.1530 0.0968 0.1284 0.69
C C62 2 0.1570 0.8660 0.7582 1.0
C C63 2 0.1637 0.9599 0.4539 1.0
C C64 2 0.1698 0.8031 0.1440 0.69
C C65 2 0.1703 0.6689 0.7182 1.0
C C66 2 0.1734 0.0568 0.7832 1.0
C C67 2 0.1871 0.9259 0.1584 0.31
C C68 2 0.1922 0.7642 0.7957 1.0
C C69 2 0.2009 0.9959 0.1600 0.69
C C70 2 0.2097 0.8196 0.1747 0.31
C C71 2 0.2207 0.9670 0.8117 1.0
C C72 2 0.2286 0.5746 0.5761 1.0
C C73 2 0.2462 0.6671 0.6422 1.0
C C74 2 0.2527 0.1240 0.1984 0.31
C C75 2 0.2724 0.0074 0.2146 0.31
C C76 2 0.2762 0.4363 0.0309 1.0
C C77 2 0.2862 0.8075 0.2189 0.69
C C78 2 0.2980 0.4699 0.9381 1.0
C C79 2 0.3163 0.9983 0.2342 0.69
C C80 2 0.3195 0.8079 0.2462 0.31
C C81 2 0.3341 0.7041 0.2562 1.0
C C82 2 0.3382 0.3565 0.0763 1.0
C C83 2 0.3436 0.9794 0.8938 1.0
C C84 2 0.3503 0.7597 0.6333 1.0
C C85 2 0.3606 0.9055 0.2635 0.69
C C86 2 0.3806 0.9930 0.2864 0.31
C C87 2 0.3834 0.4235 0.8861 1.0
C C88 2 0.4073 0.8927 0.3034 0.31
C C89 2 0.4114 0.4581 0.7908 1.0
C C90 2 0.4216 0.3099 0.0285 1.0
C C91 2 0.4405 0.6671 0.2125 1.0
C C92 2 0.4452 0.3418 0.9314 1.0
C C93 2 0.4669 0.7021 0.1203 1.0
C C94 2 0.4754 0.1280 0.6163 0.31
C C95 2 0.4859 0.9130 0.3451 0.69
C C96 2 0.4907 0.5501 0.3628 1.0
C C97 2 0.4959 0.4145 0.7423 1.0
O O98 2 0.2316 0.7569 0.8886 1.0
O O99 2 0.2764 0.6488 0.3113 1.0
O O100 2 0.3563 0.0441 0.9715 1.0
O O101 2 0.4322 0.9287 0.8779 1.0
O O102 2 0.4493 0.4508 0.3656 1.0
O O103 2 0.4728 0.3853 0.5583 1.0
]
|
[0.277,0.27,0.135,0.285,0.334,0.271,0.183,0.293,0.169,0.34,0.223,0.157,0.329,0.291,0.193,0.203,0.408,0.313,0.189,0.35,1.0,0.917,0.642,0.374,0.367,0.33,0.315,0.308,0.296,0.293,0.289,0.275,0.273,0.257,0.242,0.24,0.23,0.226,0.206,0.198]
|
COD
|
2226130
|
C14H16O4
|
data_[H32C28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3797]
_cell_length_b [8.0066]
_cell_length_c [11.2878]
_cell_angle_alpha [77.9480]
_cell_angle_beta [77.4110]
_cell_angle_gamma [84.4650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7O2]
_chemical_formula_sum '[H32 C28 O8]'
_cell_volume [635.6652]
_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 0.0081 0.8328 0.9008 1.0
H H1 2 0.1443 0.0172 0.1090 1.0
H H2 2 0.1481 0.0845 0.6811 1.0
H H3 2 0.1534 0.1517 0.9854 1.0
H H4 2 0.1727 0.5670 0.7251 1.0
H H5 2 0.1751 0.6624 0.1116 1.0
H H6 2 0.1813 0.4684 0.9928 1.0
H H7 2 0.2184 0.1360 0.4741 1.0
H H8 2 0.2508 0.8241 0.3453 1.0
H H9 2 0.2846 0.1051 0.7652 1.0
H H10 2 0.2903 0.7267 0.7070 1.0
H H11 2 0.3635 0.0720 0.6310 1.0
H H12 2 0.3900 0.5500 0.6867 1.0
H H13 2 0.4640 0.0754 0.1176 1.0
H H14 2 0.4831 0.2157 0.9965 1.0
H H15 2 0.4869 0.7390 0.8809 1.0
C C16 2 0.1212 0.1353 0.0740 1.0
C C17 2 0.1938 0.5467 0.1434 1.0
C C18 2 0.2004 0.4317 0.0732 1.0
C C19 2 0.2101 0.3175 0.3211 1.0
C C20 2 0.2160 0.4900 0.2704 1.0
C C21 2 0.2232 0.2528 0.4427 1.0
C C22 2 0.2349 0.6020 0.3466 1.0
C C23 2 0.2377 0.2453 0.1186 1.0
C C24 2 0.2432 0.3632 0.5164 1.0
C C25 2 0.2498 0.5431 0.4716 1.0
C C26 2 0.2647 0.1275 0.6819 1.0
C C27 2 0.2686 0.6685 0.5448 1.0
C C28 2 0.2816 0.6241 0.6777 1.0
C C29 2 0.4434 0.1947 0.0849 1.0
O O30 2 0.1836 0.2025 0.2532 1.0
O O31 2 0.2390 0.7685 0.2943 1.0
O O32 2 0.2615 0.3072 0.6352 1.0
O O33 2 0.2742 0.8220 0.4965 1.0
]
|
[0.275,0.307,0.464,0.309,0.253,0.592,0.481,0.091,0.179,0.126,0.564,0.565,0.205,0.507,0.148,0.241,0.169,0.56,0.2,0.434,1.0,0.606,0.338,0.267,0.215,0.201,0.182,0.182,0.181,0.179,0.156,0.15,0.142,0.135,0.133,0.122,0.121,0.12,0.119,0.096]
|
COD
|
2228833
|
C48H33N3O6
|
data_[H66C96N6O12]
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 [12.0310]
_cell_length_b [13.1130]
_cell_length_c [13.2200]
_cell_angle_alpha [77.4400]
_cell_angle_beta [71.4300]
_cell_angle_gamma [72.2300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C16NO2]
_chemical_formula_sum '[H66 C96 N6 O12]'
_cell_volume [1865.9234]
_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 0.0040 0.6316 0.2338 1.0
H H1 2 0.0384 0.8336 0.6514 1.0
H H2 2 0.0410 0.7610 0.3190 1.0
H H3 2 0.0789 0.7945 0.4830 1.0
H H4 2 0.0807 0.4843 0.8026 1.0
H H5 2 0.0842 0.1982 0.9141 1.0
H H6 2 0.1058 0.2311 0.2065 1.0
H H7 2 0.1069 0.8811 0.7849 1.0
H H8 2 0.1730 0.5860 0.0320 1.0
H H9 2 0.1761 0.9306 0.3461 1.0
H H10 2 0.1786 0.8991 0.0668 1.0
H H11 2 0.1819 0.9934 0.4897 1.0
H H12 2 0.1877 0.4407 0.9417 1.0
H H13 2 0.2131 0.3316 0.2350 1.0
H H14 2 0.2266 0.6595 0.1626 1.0
H H15 2 0.2323 0.5506 0.6715 1.0
H H16 2 0.2517 0.4239 0.3649 1.0
H H17 2 0.2558 0.2870 0.8617 1.0
H H18 2 0.2801 0.0916 0.5653 1.0
H H19 2 0.2853 0.5145 0.5001 1.0
H H20 2 0.3159 0.9517 0.1795 1.0
H H21 2 0.3227 0.6894 0.2724 1.0
H H22 2 0.3231 0.7209 0.5631 1.0
H H23 2 0.3317 0.7957 0.6996 1.0
H H24 2 0.3780 0.9080 0.8070 1.0
H H25 2 0.3849 0.1898 0.6350 1.0
H H26 2 0.4173 0.5837 0.7824 1.0
H H27 2 0.4333 0.1596 0.8799 1.0
H H28 2 0.4342 0.7025 0.9000 1.0
H H29 2 0.4584 0.8172 0.0183 1.0
H H30 2 0.4611 0.7326 0.3954 1.0
H H31 2 0.4661 0.0329 0.1587 1.0
H H32 2 0.4978 0.4309 0.7019 1.0
C C33 2 0.0040 0.2087 0.3613 1.0
C C34 2 0.0045 0.9167 0.2553 1.0
C C35 2 0.0199 0.7686 0.5384 1.0
C C36 2 0.0247 0.8239 0.9357 1.0
C C37 2 0.0317 0.9968 0.1564 1.0
C C38 2 0.0432 0.8999 0.8452 1.0
C C39 2 0.0443 0.2948 0.4833 1.0
C C40 2 0.0512 0.3994 0.7112 1.0
C C41 2 0.0715 0.1475 0.9751 1.0
C C42 2 0.0789 0.3769 0.6053 1.0
C C43 2 0.0916 0.2472 0.2754 1.0
C C44 2 0.1043 0.4659 0.7333 1.0
C C45 2 0.1130 0.7159 0.9363 1.0
C C46 2 0.1281 0.9688 0.0661 1.0
C C47 2 0.1338 0.3341 0.3967 1.0
C C48 2 0.1489 0.0445 0.9755 1.0
C C49 2 0.1547 0.3071 0.2923 1.0
C C50 2 0.1683 0.4208 0.5229 1.0
C C51 2 0.1932 0.3969 0.4199 1.0
C C52 2 0.1941 0.5077 0.6538 1.0
C C53 2 0.2255 0.4863 0.5522 1.0
C C54 2 0.2357 0.9652 0.3387 1.0
C C55 2 0.2389 0.0025 0.4240 1.0
C C56 2 0.2493 0.0184 0.8753 1.0
C C57 2 0.2582 0.3898 0.9511 1.0
C C58 2 0.2966 0.6094 0.1741 1.0
C C59 2 0.2995 0.2985 0.9031 1.0
C C60 2 0.3209 0.9773 0.2379 1.0
C C61 2 0.3234 0.4066 0.0155 1.0
C C62 2 0.3293 0.0561 0.4144 1.0
C C63 2 0.3365 0.0974 0.4987 1.0
C C64 2 0.3427 0.5135 0.1242 1.0
C C65 2 0.3548 0.6276 0.2383 1.0
C C66 2 0.3842 0.7551 0.5520 1.0
C C67 2 0.3901 0.7980 0.6337 1.0
C C68 2 0.4067 0.2209 0.9144 1.0
C C69 2 0.4098 0.0260 0.2253 1.0
C C70 2 0.4174 0.0662 0.3125 1.0
C C71 2 0.4279 0.1480 0.4846 1.0
C C72 2 0.4323 0.3281 0.0280 1.0
C C73 2 0.4402 0.1925 0.5674 1.0
C C74 2 0.4514 0.4396 0.1410 1.0
C C75 2 0.4632 0.5545 0.2545 1.0
C C76 2 0.4684 0.7611 0.4509 1.0
C C77 2 0.4709 0.2348 0.9747 1.0
C C78 2 0.4859 0.8468 0.6186 1.0
C C79 2 0.4893 0.5364 0.7930 1.0
C C80 2 0.4945 0.3472 0.0911 1.0
N N81 2 0.0211 0.3142 0.5845 1.0
N N82 2 0.2812 0.4973 0.0623 1.0
N N83 2 0.4920 0.8875 0.7014 1.0
O O84 2 0.0707 0.8178 0.2478 1.0
O O85 2 0.0735 0.0553 0.6649 1.0
O O86 2 0.0948 0.6540 0.0296 1.0
O O87 2 0.1941 0.6881 0.8580 1.0
O O88 2 0.2668 0.0870 0.7988 1.0
O O89 2 0.3136 0.9180 0.8797 1.0
]
|
[0.299,0.302,0.324,0.29,0.325,0.298,0.267,0.216,0.275,0.257,0.246,0.15,0.197,0.24,0.276,0.373,0.294,0.217,0.323,0.443,1.0,0.956,0.856,0.824,0.82,0.784,0.727,0.693,0.661,0.631,0.533,0.507,0.491,0.473,0.447,0.447,0.437,0.429,0.428,0.375]
|
COD
|
2202496
|
C12H7N3O9S
|
data_[H28C48S4N12O36]
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 [Pca2_1]
_cell_length_a [27.7300]
_cell_length_b [4.7374]
_cell_length_c [10.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C12S(NO3)3]
_chemical_formula_sum '[H28 C48 S4 N12 O36]'
_cell_volume [1416.1481]
_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 0.0118 0.0910 0.5510 1.0
H H1 4 0.0631 0.5470 0.8310 1.0
H H2 4 0.0841 0.0870 0.4690 1.0
H H3 4 0.1131 0.4360 0.2500 1.0
H H4 4 0.1760 0.8760 0.0130 1.0
H H5 4 0.2474 0.8870 0.1340 1.0
H H6 4 0.2483 0.1580 0.3150 1.0
C C7 4 0.0298 0.3094 0.7008 1.0
C C8 4 0.0353 0.1717 0.5895 1.0
C C9 4 0.0668 0.4492 0.7602 1.0
C C10 4 0.0801 0.1765 0.5321 1.0
C C11 4 0.1108 0.4474 0.7013 1.0
C C12 4 0.1181 0.3147 0.5886 1.0
C C13 4 0.1389 0.3196 0.2241 1.0
C C14 4 0.1394 0.1565 0.1180 1.0
C C15 4 0.1787 0.9935 0.0840 1.0
C C16 4 0.1799 0.3145 0.2976 1.0
C C17 4 0.2193 0.9961 0.1583 1.0
C C18 4 0.2203 0.1563 0.2661 1.0
S S19 4 0.1809 0.5215 0.4324 1.0
N N20 4 0.0176 0.6976 0.2639 1.0
N N21 4 0.0961 0.1575 0.0386 1.0
N N22 4 0.1517 0.5844 0.7654 1.0
O O23 4 0.0245 0.5267 0.3462 1.0
O O24 4 0.0470 0.8714 0.2298 1.0
O O25 4 0.0658 0.3412 0.0569 1.0
O O26 4 0.0928 0.9758 0.9583 1.0
O O27 4 0.1447 0.7317 0.4223 1.0
O O28 4 0.1622 0.4886 0.8673 1.0
O O29 4 0.1646 0.3039 0.5408 1.0
O O30 4 0.1711 0.7823 0.7149 1.0
O O31 4 0.2293 0.5868 0.4617 1.0
]
|
[0.115,0.115,0.667,0.667,0.911,0.658,0.658,0.091,0.911,0.661,0.213,0.434,0.661,0.434,0.902,0.438,0.269,0.438,0.269,0.903,1.0,0.95,0.876,0.824,0.696,0.689,0.67,0.667,0.667,0.644,0.625,0.621,0.616,0.589,0.528,0.509,0.493,0.486,0.472,0.426]
|
COD
|
2012272
|
C7H7IN2O2
|
data_[H28C28I4N8O8]
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
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 [13.5264]
_cell_length_b [4.2773]
_cell_length_c [17.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7I(NO)2]
_chemical_formula_sum '[H28 C28 I4 N8 O8]'
_cell_volume [891.0579]
_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 0.1103 0.7038 0.0186 1.0
H H1 4 0.1369 0.6539 0.1600 1.0
H H2 4 0.1790 0.1840 0.6945 1.0
H H3 4 0.2593 0.6024 0.2326 1.0
H H4 4 0.3816 0.2109 0.2534 1.0
H H5 4 0.4340 0.1743 0.0768 1.0
H H6 4 0.4642 0.1013 0.2249 1.0
C C7 4 0.1760 0.5994 0.0304 1.0
C C8 4 0.1998 0.5155 0.1811 1.0
C C9 4 0.2076 0.5756 0.9649 1.0
C C10 4 0.2379 0.0248 0.6124 1.0
C C11 4 0.3060 0.0863 0.4849 1.0
C C12 4 0.3361 0.1895 0.6310 1.0
C C13 4 0.3692 0.2177 0.5657 1.0
I I14 4 0.0995 0.7191 0.3460 1.0
N N15 4 0.3491 0.1283 0.4216 1.0
N N16 4 0.4024 0.1926 0.2136 1.0
O O17 4 0.2909 0.0630 0.3462 0.5
O O18 4 0.3338 0.5700 0.8682 0.5
O O19 4 0.3928 0.1125 0.9236 0.5
O O20 4 0.4461 0.2010 0.4477 0.5
]
|
[0.502,0.399,0.469,0.812,0.17,0.771,0.328,0.502,0.239,0.73,0.256,0.621,0.546,0.496,0.293,0.993,0.388,0.914,0.621,0.528,1.0,0.64,0.527,0.502,0.491,0.387,0.376,0.369,0.359,0.351,0.332,0.329,0.286,0.279,0.273,0.27,0.27,0.249,0.249,0.247]
|
COD
|
2203336
|
C34H48O11
|
data_[H96C68O22]
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 [15.3738]
_cell_length_b [7.2254]
_cell_length_c [15.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H48C34O11]
_chemical_formula_sum '[H96 C68 O22]'
_cell_volume [1699.8217]
_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 0.0142 0.2982 0.2872 1.0
H H1 2 0.0155 0.6977 0.5162 1.0
H H2 2 0.0200 0.7262 0.8993 1.0
H H3 2 0.0231 0.8051 0.0924 1.0
H H4 2 0.0472 0.4990 0.4917 1.0
H H5 2 0.0913 0.6831 0.4656 1.0
H H6 2 0.0997 0.2457 0.7704 1.0
H H7 2 0.1067 0.7504 0.1744 1.0
H H8 2 0.1086 0.6121 0.7043 1.0
H H9 2 0.1194 0.7546 0.0784 1.0
H H10 2 0.1465 0.8748 0.8124 1.0
H H11 2 0.1550 0.5086 0.8882 1.0
H H12 2 0.1563 0.0994 0.4255 1.0
H H13 2 0.1704 0.8875 0.3281 1.0
H H14 2 0.1797 0.3126 0.7306 1.0
H H15 2 0.1845 0.9966 0.5181 1.0
H H16 2 0.2019 0.2141 0.5127 1.0
H H17 2 0.2271 0.0101 0.2190 1.0
H H18 2 0.2375 0.0726 0.0712 1.0
H H19 2 0.2388 0.7406 0.3063 1.0
H H20 2 0.2476 0.9953 0.6703 1.0
H H21 2 0.2659 0.7743 0.4605 1.0
H H22 2 0.2758 0.2986 0.6239 1.0
H H23 2 0.2771 0.3343 0.2026 1.0
H H24 2 0.2907 0.4327 0.4752 1.0
H H25 2 0.3162 0.8022 0.5946 1.0
H H26 2 0.3176 0.4600 0.2873 1.0
H H27 2 0.3193 0.9347 0.0726 1.0
H H28 2 0.3215 0.8858 0.7450 1.0
H H29 2 0.3249 0.1471 0.0462 1.0
H H30 2 0.3292 0.9768 0.2773 1.0
H H31 2 0.3330 0.2048 0.7833 1.0
H H32 2 0.3542 0.8254 0.4315 1.0
H H33 2 0.3559 0.4275 0.6828 1.0
H H34 2 0.3621 0.4799 0.4221 1.0
H H35 2 0.3751 0.2894 0.2676 1.0
H H36 2 0.3881 0.1572 0.4138 1.0
H H37 2 0.4150 0.4882 0.8459 1.0
H H38 2 0.4151 0.8425 0.6584 1.0
H H39 2 0.4195 0.6970 0.8804 1.0
H H40 2 0.4264 0.5838 0.1475 1.0
H H41 2 0.4270 0.9968 0.5465 1.0
H H42 2 0.4348 0.4923 0.5738 1.0
H H43 2 0.4584 0.5321 0.9476 1.0
H H44 2 0.4702 0.6027 0.3288 1.0
H H45 2 0.4729 0.8163 0.3011 1.0
H H46 2 0.4789 0.3326 0.5298 1.0
H H47 2 0.4816 0.0560 0.8844 1.0
C C48 2 0.0206 0.2181 0.2382 1.0
C C49 2 0.0330 0.7975 0.8505 1.0
C C50 2 0.0355 0.6278 0.4725 1.0
C C51 2 0.0371 0.1334 0.6134 1.0
C C52 2 0.0503 0.5329 0.1005 1.0
C C53 2 0.0771 0.7266 0.1124 1.0
C C54 2 0.1001 0.5282 0.7512 1.0
C C55 2 0.1155 0.3324 0.7290 1.0
C C56 2 0.1337 0.7897 0.8569 1.0
C C57 2 0.1613 0.5933 0.8407 1.0
C C58 2 0.1751 0.2847 0.3052 1.0
C C59 2 0.2010 0.0949 0.4832 1.0
C C60 2 0.2348 0.8641 0.3317 1.0
C C61 2 0.2405 0.9936 0.9496 1.0
C C62 2 0.2675 0.0103 0.2796 1.0
C C63 2 0.2701 0.2062 0.3171 1.0
C C64 2 0.2843 0.0410 0.0429 1.0
C C65 2 0.2917 0.8655 0.4280 1.0
C C66 2 0.2961 0.0547 0.4725 1.0
C C67 2 0.3135 0.9770 0.6971 1.0
C C68 2 0.3139 0.3340 0.2638 1.0
C C69 2 0.3190 0.5444 0.9094 1.0
C C70 2 0.3270 0.2014 0.4154 1.0
C C71 2 0.3399 0.3006 0.6603 1.0
C C72 2 0.3458 0.3883 0.4613 1.0
C C73 2 0.3563 0.9006 0.6279 1.0
C C74 2 0.3565 0.1602 0.7346 1.0
C C75 2 0.3727 0.0446 0.5623 1.0
C C76 2 0.4045 0.2304 0.6085 1.0
C C77 2 0.4111 0.5675 0.8945 1.0
C C78 2 0.4232 0.3700 0.5449 1.0
C C79 2 0.4589 0.1429 0.7628 1.0
C C80 2 0.4906 0.5892 0.1595 1.0
C C81 2 0.4914 0.2005 0.6857 1.0
O O82 2 0.0081 0.9872 0.8536 1.0
O O83 2 0.0086 0.5371 0.7533 1.0
O O84 2 0.0556 0.3064 0.6408 1.0
O O85 2 0.0735 0.0016 0.6526 1.0
O O86 2 0.0774 0.4190 0.0582 1.0
O O87 2 0.1124 0.1960 0.2414 1.0
O O88 2 0.1572 0.4151 0.3433 1.0
O O89 2 0.1830 0.8512 0.9429 1.0
O O90 2 0.2517 0.0713 0.8874 1.0
O O91 2 0.2529 0.5944 0.8363 1.0
O O92 2 0.3051 0.4996 0.9756 1.0
]
|
[0.688,0.967,0.831,0.789,0.804,0.736,0.879,0.836,0.689,0.822,0.773,0.831,0.868,0.77,0.789,0.853,0.868,0.97,0.883,0.746,1.0,0.631,0.631,0.583,0.544,0.483,0.48,0.459,0.457,0.445,0.415,0.402,0.4,0.399,0.39,0.389,0.38,0.363,0.353,0.332]
|
COD
|
2220704
|
C20H16N2
|
data_[H64C80N8]
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_1]
_cell_length_a [6.3380]
_cell_length_b [8.0850]
_cell_length_c [30.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C10N]
_chemical_formula_sum '[H64 C80 N8]'
_cell_volume [1547.0180]
_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 0.0051 0.4578 0.2890 1.0
H H1 4 0.0550 0.1597 0.3523 1.0
H H2 4 0.0587 0.4710 0.3710 1.0
H H3 4 0.0630 0.0134 0.0853 1.0
H H4 4 0.0712 0.2824 0.7835 1.0
H H5 4 0.0853 0.8024 0.4856 1.0
H H6 4 0.1002 0.8333 0.2766 1.0
H H7 4 0.1398 0.4826 0.0487 1.0
H H8 4 0.1651 0.7816 0.7741 1.0
H H9 4 0.1750 0.7344 0.6482 1.0
H H10 4 0.1761 0.0012 0.8797 1.0
H H11 4 0.1817 0.8397 0.5580 1.0
H H12 4 0.1957 0.7351 0.9360 1.0
H H13 4 0.2146 0.3028 0.5089 1.0
H H14 4 0.2302 0.2785 0.8931 1.0
H H15 4 0.2320 0.4570 0.6620 1.0
C C16 4 0.0076 0.0445 0.5692 1.0
C C17 4 0.0287 0.1607 0.6832 1.0
C C18 4 0.0305 0.8913 0.5014 1.0
C C19 4 0.0324 0.7341 0.7773 1.0
C C20 4 0.0329 0.0478 0.3576 1.0
C C21 4 0.0341 0.2130 0.1264 1.0
C C22 4 0.0579 0.0765 0.6160 1.0
C C23 4 0.0616 0.0304 0.1171 1.0
C C24 4 0.0881 0.9133 0.5448 1.0
C C25 4 0.1052 0.4972 0.0190 1.0
C C26 4 0.1091 0.2340 0.7567 1.0
C C27 4 0.1274 0.9095 0.2138 1.0
C C28 4 0.1356 0.6483 0.9518 1.0
C C29 4 0.1592 0.4782 0.1508 1.0
C C30 4 0.1601 0.7856 0.3820 1.0
C C31 4 0.1904 0.6255 0.9954 1.0
C C32 4 0.1920 0.8361 0.2525 1.0
C C33 4 0.1927 0.9519 0.3740 1.0
C C34 4 0.1930 0.3114 0.1426 1.0
C C35 4 0.2297 0.0923 0.6793 1.0
N N36 4 0.0764 0.6478 0.8571 1.0
N N37 4 0.2463 0.0386 0.6358 1.0
]
|
[0.262,0.246,0.2,0.208,0.226,0.13,0.307,0.138,0.382,0.204,0.535,0.319,0.303,0.253,0.277,0.292,0.197,0.196,0.329,0.396,1.0,0.611,0.522,0.383,0.263,0.262,0.236,0.236,0.2,0.196,0.196,0.183,0.178,0.177,0.171,0.143,0.135,0.132,0.128,0.12]
|
COD
|
2222351
|
C18H12N2O
|
data_[H24C36N4O2]
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 [7.8943]
_cell_length_b [9.1356]
_cell_length_c [9.4933]
_cell_angle_alpha [83.9700]
_cell_angle_beta [84.4100]
_cell_angle_gamma [82.5000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C18N2O]
_chemical_formula_sum '[H24 C36 N4 O2]'
_cell_volume [672.5993]
_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 0.0211 0.1418 0.6677 1.0
H H1 2 0.0666 0.1032 0.4355 1.0
H H2 2 0.1086 0.6923 0.9840 1.0
H H3 2 0.1533 0.9015 0.0812 1.0
H H4 2 0.1730 0.5348 0.8026 1.0
H H5 2 0.1739 0.1801 0.1909 1.0
H H6 2 0.2984 0.6370 0.5464 1.0
H H7 2 0.3092 0.3410 0.0285 1.0
H H8 2 0.3201 0.0695 0.9563 1.0
H H9 2 0.3626 0.5913 0.3377 1.0
H H10 2 0.4016 0.8124 0.6325 1.0
H H11 2 0.4019 0.5471 0.1043 1.0
C C12 2 0.0759 0.2097 0.6055 1.0
C C13 2 0.1031 0.1861 0.4666 1.0
C C14 2 0.1275 0.3338 0.6600 1.0
C C15 2 0.1760 0.7590 0.9325 1.0
C C16 2 0.1878 0.2875 0.3665 1.0
C C17 2 0.2029 0.8840 0.9907 1.0
C C18 2 0.2084 0.4385 0.5619 1.0
C C19 2 0.2124 0.2626 0.2210 1.0
C C20 2 0.2415 0.4137 0.4125 1.0
C C21 2 0.2475 0.5690 0.6114 1.0
C C22 2 0.2485 0.7311 0.7969 1.0
C C23 2 0.2923 0.3585 0.1239 1.0
C C24 2 0.3027 0.9843 0.9168 1.0
C C25 2 0.3234 0.5080 0.3098 1.0
C C26 2 0.3476 0.4815 0.1696 1.0
C C27 2 0.3506 0.8303 0.7226 1.0
C C28 2 0.3766 0.9556 0.7823 1.0
C C29 2 0.4885 0.0569 0.7046 1.0
N N30 2 0.2167 0.6002 0.7431 1.0
N N31 2 0.4237 0.8636 0.3557 1.0
O O32 2 0.0998 0.3495 0.7938 1.0
]
|
[0.303,0.288,0.266,0.253,0.424,0.599,0.158,0.176,0.473,0.497,0.245,0.275,0.548,0.352,0.852,0.463,0.597,0.626,0.601,0.542,1.0,0.315,0.255,0.213,0.12,0.115,0.112,0.111,0.1,0.085,0.084,0.078,0.075,0.073,0.068,0.068,0.064,0.064,0.064,0.064]
|
COD
|
2221539
|
C9H28N2O9P2
|
data_[P8H112C36N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6040]
_cell_length_b [8.2490]
_cell_length_c [16.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H28C9N2O9]
_chemical_formula_sum '[P8 H112 C36 N8 O36]'
_cell_volume [1642.4047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2088 0.6343 0.6246 1.0
P P1 4 0.4756 0.6958 0.3030 1.0
H H2 4 0.0010 0.1196 0.7862 1.0
H H3 4 0.0038 0.1062 0.4198 1.0
H H4 4 0.0535 0.1237 0.9329 1.0
H H5 4 0.0700 0.6401 0.3646 1.0
H H6 4 0.0771 0.2325 0.5670 1.0
H H7 4 0.0862 0.0845 0.7331 1.0
H H8 4 0.0866 0.2475 0.2781 1.0
H H9 4 0.0875 0.0665 0.3660 1.0
H H10 4 0.0908 0.5317 0.9488 1.0
H H11 4 0.1573 0.0640 0.9833 1.0
H H12 4 0.1589 0.6580 0.3131 1.0
H H13 4 0.1607 0.0885 0.5879 1.0
H H14 4 0.1941 0.6550 0.4123 1.0
H H15 4 0.2030 0.2321 0.0982 1.0
H H16 4 0.2383 0.1395 0.3400 1.0
H H17 4 0.2828 0.6046 0.7480 1.0
H H18 4 0.2887 0.6577 0.1606 1.0
H H19 4 0.2892 0.0947 0.8108 1.0
H H20 4 0.2919 0.0478 0.4823 1.0
H H21 4 0.3231 0.0582 0.9083 1.0
H H22 4 0.3253 0.2256 0.5121 1.0
H H23 4 0.3740 0.7100 0.5240 1.0
H H24 4 0.4030 0.7260 0.9511 1.0
H H25 4 0.4093 0.0445 0.3764 1.0
H H26 4 0.4155 0.0509 0.1233 1.0
H H27 4 0.4183 0.1931 0.3307 1.0
H H28 4 0.4379 0.1141 0.7203 1.0
H H29 4 0.4540 0.1900 0.4226 1.0
C C30 4 0.0747 0.1382 0.7823 1.0
C C31 4 0.0775 0.0728 0.4223 1.0
C C32 4 0.1434 0.6124 0.3630 1.0
C C33 4 0.1488 0.1962 0.5652 1.0
C C34 4 0.1548 0.0715 0.8612 1.0
C C35 4 0.1579 0.1958 0.4737 1.0
C C36 4 0.2733 0.1203 0.8645 1.0
C C37 4 0.2752 0.1613 0.4697 1.0
C C38 4 0.2920 0.2008 0.3826 1.0
N N39 4 0.1265 0.1328 0.9412 1.0
N N40 4 0.4048 0.1521 0.3776 1.0
O O41 4 0.0947 0.6009 0.5769 1.0
O O42 4 0.2250 0.6773 0.1356 1.0
O O43 4 0.2276 0.5639 0.7173 1.0
O O44 4 0.2939 0.5652 0.5833 1.0
O O45 4 0.3976 0.6888 0.8287 1.0
O O46 4 0.4058 0.7150 0.0035 1.0
O O47 4 0.4245 0.2115 0.7163 1.0
O O48 4 0.4248 0.5956 0.2253 1.0
O O49 4 0.4761 0.0832 0.1206 1.0
]
|
[0.372,0.222,0.291,0.362,0.427,0.305,0.203,0.383,0.301,0.505,0.332,0.325,0.526,0.172,0.282,0.25,0.842,0.38,0.164,0.291,1.0,0.969,0.967,0.815,0.776,0.659,0.658,0.641,0.624,0.618,0.598,0.573,0.552,0.535,0.498,0.489,0.467,0.465,0.454,0.446]
|
COD
|
2232568
|
AsCaNaO4
|
data_[Na4Ca4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4860]
_cell_length_b [6.6615]
_cell_length_c [5.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCaAsO4]
_chemical_formula_sum '[Na4 Ca4 As4 O16]'
_cell_volume [400.9792]
_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 4 0.0000 0.0000 0.5000 1.0
Ca Ca1 4 0.2194 0.7500 0.9934 1.0
As As2 4 0.0980 0.2500 0.9313 1.0
O O3 8 0.1677 0.0513 0.7962 1.0
O O4 4 0.0389 0.7500 0.1849 1.0
O O5 4 0.1038 0.2500 0.2518 1.0
]
|
[0.612,0.297,0.61,0.364,0.765,0.409,0.957,0.976,0.589,0.559,0.64,0.525,0.818,0.899,0.52,0.842,0.207,0.298,0.296,0.464,1.0,0.536,0.448,0.405,0.35,0.338,0.317,0.316,0.283,0.253,0.2,0.199,0.194,0.178,0.175,0.172,0.171,0.171,0.165,0.164]
|
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