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
|
2021104
|
C40H66Al2O8
|
data_[Al8H264C160O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.7603]
_cell_length_b [9.0454]
_cell_length_c [18.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlH33(C5O)4]
_chemical_formula_sum '[Al8 H264 C160 O32]'
_cell_volume [4084.5411]
_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
[
Al Al0 8 0.0240 0.0022 0.0929 1.0
H H1 8 0.0006 0.1613 0.3216 1.0
H H2 8 0.0282 0.2262 0.4131 1.0
H H3 8 0.0328 0.4912 0.3146 0.493
H H4 8 0.0353 0.2550 0.1481 1.0
H H5 8 0.0408 0.3057 0.7806 0.507
H H6 8 0.0426 0.7050 0.0680 1.0
H H7 8 0.0480 0.2716 0.7797 0.493
H H8 8 0.0487 0.5694 0.0173 1.0
H H9 8 0.0597 0.4796 0.2552 0.493
H H10 8 0.0598 0.5453 0.1098 1.0
H H11 8 0.0634 0.4555 0.3356 0.507
H H12 8 0.0714 0.7316 0.5312 1.0
H H13 8 0.0736 0.0314 0.2681 1.0
H H14 8 0.0824 0.4778 0.2671 0.507
H H15 8 0.0924 0.1801 0.3214 1.0
H H16 8 0.0965 0.4536 0.3520 0.493
H H17 8 0.1040 0.2749 0.8066 0.507
H H18 8 0.1084 0.1308 0.0320 1.0
H H19 8 0.1097 0.0227 0.3660 1.0
H H20 8 0.1118 0.8560 0.0437 1.0
H H21 8 0.1118 0.3091 0.8149 0.493
H H22 8 0.1174 0.2784 0.4919 1.0
H H23 8 0.1251 0.1641 0.1896 1.0
H H24 8 0.1265 0.4860 0.3625 0.507
H H25 8 0.1367 0.4766 0.0431 1.0
H H26 8 0.1443 0.7078 0.7573 1.0
H H27 8 0.1472 0.4340 0.1335 1.0
H H28 8 0.1707 0.7868 0.0689 1.0
H H29 8 0.1890 0.1978 0.2457 1.0
H H30 8 0.1918 0.5286 0.1217 1.0
H H31 8 0.1930 0.2396 0.4008 1.0
H H32 8 0.2024 0.4515 0.7446 1.0
H H33 8 0.2031 0.0744 0.4360 1.0
H H34 8 0.2097 0.9326 0.6195 1.0
H H35 8 0.2102 0.8215 0.5524 1.0
H H36 8 0.2302 0.1146 0.9000 1.0
H H37 8 0.2363 0.1356 0.3914 1.0
H H38 8 0.2487 0.9647 0.5795 1.0
C C39 8 0.0053 0.1838 0.1314 1.0
C C40 8 0.0552 0.2033 0.9146 1.0
C C41 8 0.0633 0.6148 0.0718 1.0
C C42 8 0.0659 0.4899 0.8098 0.493
C C43 8 0.0713 0.8250 0.5032 1.0
C C44 8 0.0790 0.3298 0.8214 1.0
C C45 8 0.0886 0.4914 0.8216 0.507
C C46 8 0.1031 0.0787 0.3167 1.0
C C47 8 0.1241 0.6540 0.1040 1.0
C C48 8 0.1317 0.2354 0.5469 1.0
C C49 8 0.1340 0.8589 0.2084 1.0
C C50 8 0.1500 0.7193 0.1912 1.0
C C51 8 0.1525 0.5103 0.1002 1.0
C C52 8 0.1533 0.1941 0.2445 1.0
C C53 8 0.1555 0.0816 0.3085 1.0
C C54 8 0.1664 0.9251 0.2871 1.0
C C55 8 0.1929 0.6437 0.2554 1.0
C C56 8 0.2011 0.1380 0.3918 1.0
C C57 8 0.2091 0.8424 0.3472 1.0
C C58 8 0.2221 0.2992 0.8340 1.0
C C59 8 0.2327 0.1128 0.0984 1.0
O O60 8 0.0131 0.1479 0.8602 1.0
O O61 8 0.0325 0.0774 0.0032 1.0
O O62 8 0.0894 0.9286 0.1491 1.0
O O63 8 0.0894 0.2887 0.9045 1.0
]
|
[0.82,0.655,0.77,0.68,0.575,0.308,0.243,0.121,0.765,0.28,0.409,0.499,0.51,0.767,0.233,0.657,0.557,0.244,0.937,0.355,1.0,0.914,0.818,0.802,0.749,0.746,0.715,0.663,0.663,0.522,0.52,0.517,0.479,0.475,0.437,0.432,0.414,0.401,0.369,0.354]
|
COD
|
2018819
|
C21H22BrNO2
|
data_[H396C378Br18N18O36]
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 [R-3]
_cell_length_a [29.8145]
_cell_length_b [29.8145]
_cell_length_c [10.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H22C21BrNO2]
_chemical_formula_sum '[H396 C378 Br18 N18 O36]'
_cell_volume [7854.2562]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0000 0.3955 0.3719 1.0
H H1 18 0.0021 0.2529 0.9215 1.0
H H2 18 0.0052 0.9300 0.3563 1.0
H H3 18 0.0065 0.1636 0.8587 1.0
H H4 18 0.0092 0.7520 0.7481 1.0
H H5 18 0.0122 0.8891 0.5439 1.0
H H6 18 0.0123 0.2766 0.6935 1.0
H H7 18 0.0179 0.4393 0.5680 1.0
H H8 18 0.0185 0.7568 0.5205 1.0
H H9 18 0.0250 0.8140 0.2200 1.0
H H10 18 0.0251 0.4285 0.8243 1.0
H H11 18 0.0265 0.5635 0.8145 1.0
H H12 18 0.0273 0.2264 0.0099 1.0
H H13 18 0.0306 0.5576 0.0413 1.0
H H14 18 0.0329 0.5228 0.5784 1.0
H H15 18 0.0367 0.2076 0.6231 1.0
H H16 18 0.0478 0.8418 0.6496 1.0
H H17 18 0.0497 0.5249 0.2953 1.0
H H18 18 0.0570 0.1960 0.2179 1.0
H H19 18 0.0706 0.5214 0.6877 1.0
H H20 18 0.0736 0.1622 0.7428 1.0
H H21 18 0.0896 0.5214 0.0729 1.0
C C22 18 0.0035 0.5688 0.8685 1.0
C C23 18 0.0062 0.5655 0.0033 1.0
C C24 18 0.0090 0.1950 0.8184 1.0
C C25 18 0.0136 0.2679 0.4417 1.0
C C26 18 0.0191 0.2706 0.3062 1.0
C C27 18 0.0260 0.2389 0.9209 1.0
C C28 18 0.0270 0.4264 0.9169 1.0
C C29 18 0.0325 0.4203 0.1896 1.0
C C30 18 0.0338 0.9245 0.3669 1.0
C C31 18 0.0353 0.4180 0.3363 1.0
C C32 18 0.0382 0.9003 0.4782 1.0
C C33 18 0.0520 0.2177 0.7128 1.0
C C34 18 0.0533 0.4670 0.5412 1.0
C C35 18 0.0593 0.1311 0.2711 1.0
C C36 18 0.0643 0.5199 0.5920 1.0
C C37 18 0.0678 0.1812 0.2845 1.0
C C38 18 0.0800 0.8920 0.4958 1.0
C C39 18 0.0839 0.8674 0.6222 1.0
C C40 18 0.0923 0.2094 0.3969 1.0
C C41 18 0.0925 0.2009 0.7351 1.0
C C42 18 0.1005 0.8771 0.8620 1.0
Br Br43 18 0.0228 0.0916 0.1227 1.0
N N44 18 0.0580 0.4705 0.3962 1.0
O O45 18 0.0575 0.8504 0.9065 1.0
O O46 18 0.0620 0.5559 0.2726 1.0
]
|
[0.372,0.718,0.401,0.628,0.965,0.686,0.517,0.82,0.662,0.458,0.372,0.624,0.841,0.556,0.704,0.395,0.299,0.777,0.285,0.586,1.0,0.961,0.888,0.761,0.555,0.503,0.482,0.465,0.452,0.429,0.426,0.415,0.405,0.398,0.394,0.388,0.356,0.347,0.332,0.328]
|
COD
|
2201627
|
C8H12N2O2
|
data_[H96C64N16O16]
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 [13.6710]
_cell_length_b [10.6410]
_cell_length_c [11.7810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4NO]
_chemical_formula_sum '[H96 C64 N16 O16]'
_cell_volume [1702.4608]
_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 0.0126 0.1405 0.4872 1.0
H H1 4 0.0207 0.1290 0.1369 1.0
H H2 4 0.0745 0.0189 0.7030 1.0
H H3 4 0.0884 0.2478 0.4709 1.0
H H4 4 0.1382 0.5064 0.0155 1.0
H H5 4 0.1463 0.0630 0.3993 1.0
H H6 4 0.1785 0.6094 0.5819 1.0
H H7 4 0.1987 0.2392 0.7674 1.0
H H8 4 0.2096 0.1866 0.1544 1.0
H H9 4 0.2560 0.0565 0.6908 1.0
H H10 4 0.2728 0.1897 0.4857 1.0
H H11 4 0.2812 0.6845 0.1331 1.0
H H12 4 0.2869 0.6356 0.7839 1.0
H H13 4 0.3023 0.0482 0.5065 1.0
H H14 4 0.3312 0.7088 0.0217 1.0
H H15 4 0.3330 0.1633 0.6779 1.0
H H16 4 0.3400 0.5100 0.7571 1.0
H H17 4 0.3948 0.6650 0.3245 1.0
H H18 4 0.4327 0.5845 0.1522 1.0
H H19 4 0.4434 0.6348 0.8861 1.0
H H20 4 0.4599 0.5730 0.5728 1.0
H H21 4 0.4860 0.7098 0.1252 1.0
H H22 4 0.4912 0.1775 0.1791 1.0
H H23 4 0.4921 0.6111 0.7737 1.0
C C24 4 0.0211 0.6254 0.7367 1.0
C C25 4 0.0438 0.7370 0.2626 1.0
C C26 4 0.0786 0.1705 0.5119 1.0
C C27 4 0.0878 0.1980 0.6393 1.0
C C28 4 0.1524 0.0737 0.4816 1.0
C C29 4 0.1934 0.2322 0.6848 1.0
C C30 4 0.2440 0.0021 0.9849 1.0
C C31 4 0.2566 0.1132 0.5241 1.0
C C32 4 0.2667 0.1351 0.6523 1.0
C C33 4 0.3273 0.6325 0.6209 1.0
C C34 4 0.3357 0.7264 0.1029 1.0
C C35 4 0.3410 0.6006 0.7476 1.0
C C36 4 0.3549 0.0155 0.9817 1.0
C C37 4 0.4317 0.6751 0.1613 1.0
C C38 4 0.4379 0.6526 0.8048 1.0
C C39 4 0.4450 0.7072 0.2868 1.0
N N40 4 0.0197 0.2032 0.1656 1.0
N N41 4 0.0511 0.0938 0.7038 1.0
N N42 4 0.2348 0.5843 0.5648 1.0
N N43 4 0.3972 0.5634 0.5596 1.0
O O44 4 0.0636 0.5607 0.6713 1.0
O O45 4 0.1063 0.6746 0.2222 1.0
O O46 4 0.1807 0.0605 0.9268 1.0
O O47 4 0.3947 0.0862 0.9192 1.0
]
|
[0.235,0.236,0.403,0.356,0.191,0.203,0.313,0.199,0.271,0.331,0.307,0.651,0.306,0.571,0.532,0.495,0.339,0.347,0.347,0.26,1.0,0.948,0.908,0.803,0.8,0.776,0.613,0.607,0.605,0.583,0.564,0.527,0.512,0.504,0.487,0.475,0.447,0.43,0.4,0.363]
|
COD
|
2223645
|
C17H15FN2O
|
data_[H60C68N8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5240]
_cell_length_b [11.2480]
_cell_length_c [15.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17N2OF]
_chemical_formula_sum '[H60 C68 N8 O4 F4]'
_cell_volume [1417.1872]
_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 0.0004 0.2494 0.3727 1.0
H H1 4 0.0330 0.6875 0.8460 1.0
H H2 4 0.1330 0.2079 0.0907 1.0
H H3 4 0.1750 0.6263 0.9639 1.0
H H4 4 0.1828 0.1154 0.3879 1.0
H H5 4 0.1873 0.7012 0.5464 1.0
H H6 4 0.1922 0.6306 0.8694 1.0
H H7 4 0.2384 0.0924 0.5837 1.0
H H8 4 0.2647 0.5246 0.3893 1.0
H H9 4 0.2753 0.5866 0.5445 1.0
H H10 4 0.3202 0.6856 0.2784 1.0
H H11 4 0.4003 0.1875 0.1410 1.0
H H12 4 0.4116 0.1852 0.4097 1.0
H H13 4 0.4495 0.1104 0.9082 1.0
H H14 4 0.4836 0.5882 0.8382 1.0
C C15 4 0.0073 0.5186 0.6326 1.0
C C16 4 0.0919 0.2217 0.8800 1.0
C C17 4 0.1152 0.0988 0.8810 1.0
C C18 4 0.1176 0.1340 0.1124 1.0
C C19 4 0.1527 0.6736 0.9029 1.0
C C20 4 0.1902 0.6484 0.4971 1.0
C C21 4 0.2006 0.1985 0.3895 1.0
C C22 4 0.2365 0.0498 0.1794 1.0
C C23 4 0.2485 0.0583 0.8903 1.0
C C24 4 0.2578 0.5458 0.1750 1.0
C C25 4 0.3124 0.0355 0.6393 1.0
C C26 4 0.3353 0.2397 0.4014 1.0
C C27 4 0.3581 0.1388 0.9010 1.0
C C28 4 0.3613 0.6299 0.2557 1.0
C C29 4 0.4123 0.0503 0.2312 1.0
C C30 4 0.4736 0.1309 0.1973 1.0
C C31 4 0.4774 0.0328 0.6861 1.0
N N32 4 0.0282 0.5910 0.4175 1.0
N N33 4 0.1660 0.5455 0.6916 1.0
O O34 4 0.2369 0.7152 0.4456 1.0
F F35 4 0.0957 0.5429 0.1288 1.0
]
|
[0.268,0.331,0.282,0.216,0.261,0.241,0.261,0.328,0.316,0.175,0.211,0.12,0.607,0.596,0.509,0.122,0.542,0.257,0.569,0.441,1.0,0.367,0.346,0.32,0.266,0.174,0.167,0.144,0.142,0.101,0.096,0.084,0.083,0.074,0.072,0.072,0.071,0.069,0.068,0.065]
|
COD
|
2214478
|
C14H14ClNO2
|
data_[H112C112N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.3460]
_cell_length_b [5.4437]
_cell_length_c [20.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C14NClO2]
_chemical_formula_sum '[H112 C112 N8 Cl8 O16]'
_cell_volume [2558.3893]
_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 0.0070 0.2284 0.3977 1.0
H H1 8 0.0112 0.0607 0.1683 1.0
H H2 8 0.0424 0.4396 0.7342 1.0
H H3 8 0.0531 0.0559 0.3830 1.0
H H4 8 0.1024 0.3861 0.4555 1.0
H H5 8 0.1204 0.0772 0.2618 1.0
H H6 8 0.1316 0.0020 0.5582 1.0
H H7 8 0.1322 0.3748 0.1582 1.0
H H8 8 0.1734 0.9155 0.2614 1.0
H H9 8 0.1790 0.3457 0.0003 1.0
H H10 8 0.1806 0.6591 0.8281 1.0
H H11 8 0.2037 0.0706 0.9301 1.0
H H12 8 0.2313 0.0002 0.5970 1.0
H H13 8 0.2333 0.3736 0.1989 1.0
C C14 8 0.0197 0.1580 0.3622 1.0
C C15 8 0.0817 0.4988 0.3564 1.0
C C16 8 0.0978 0.3394 0.8134 1.0
C C17 8 0.1125 0.4958 0.4265 1.0
C C18 8 0.1227 0.3151 0.6044 1.0
C C19 8 0.1431 0.1753 0.8400 1.0
C C20 8 0.1520 0.1287 0.5864 1.0
C C21 8 0.1524 0.4987 0.6459 1.0
C C22 8 0.1567 0.0057 0.2911 1.0
C C23 8 0.1581 0.3434 0.9531 1.0
C C24 8 0.1731 0.1796 0.9110 1.0
C C25 8 0.2117 0.1283 0.6099 1.0
C C26 8 0.2132 0.4997 0.6703 1.0
C C27 8 0.2438 0.3119 0.6520 1.0
N N28 8 0.1960 0.2025 0.3235 1.0
Cl Cl29 8 0.0466 0.3171 0.5719 1.0
O O30 8 0.0348 0.3512 0.3234 1.0
O O31 8 0.0682 0.3356 0.7438 1.0
]
|
[0.894,0.332,0.445,0.511,0.262,0.627,0.805,0.294,0.669,0.604,0.189,0.186,0.843,0.414,0.636,0.862,0.288,0.728,0.696,0.766,1.0,0.81,0.794,0.771,0.638,0.558,0.544,0.439,0.439,0.438,0.42,0.419,0.342,0.335,0.305,0.283,0.262,0.26,0.243,0.233]
|
COD
|
2233501
|
C10H7N3NiO5
|
data_[Ni4H28C40N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5117]
_cell_length_b [11.4000]
_cell_length_c [12.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH7C10N3O5]
_chemical_formula_sum '[Ni4 H28 C40 N12 O20]'
_cell_volume [1043.9114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.3203 0.7327 0.1824 1.0
H H1 4 0.0410 0.6200 0.6420 1.0
H H2 4 0.0470 0.1760 0.2940 1.0
H H3 4 0.0900 0.1770 0.5740 1.0
H H4 4 0.1630 0.5870 0.6060 1.0
H H5 4 0.2600 0.0630 0.9540 1.0
H H6 4 0.2850 0.0220 0.3390 1.0
H H7 4 0.2970 0.0220 0.6220 1.0
C C8 4 0.0311 0.1007 0.3215 1.0
C C9 4 0.0568 0.1056 0.6030 1.0
C C10 4 0.1198 0.5946 0.8852 1.0
C C11 4 0.1607 0.0112 0.3433 1.0
C C12 4 0.1783 0.0108 0.6272 1.0
C C13 4 0.2647 0.6870 0.9174 1.0
C C14 4 0.4078 0.1201 0.1406 1.0
C C15 4 0.4140 0.1354 0.8824 1.0
C C16 4 0.4806 0.6986 0.5175 1.0
C C17 4 0.4813 0.6914 0.4114 1.0
N N18 4 0.1352 0.5920 0.1621 1.0
N N19 4 0.3422 0.7244 0.0217 1.0
N N20 4 0.3437 0.7368 0.8473 1.0
O O21 4 0.1140 0.6417 0.6203 1.0
O O22 4 0.2704 0.0603 0.0768 1.0
O O23 4 0.2733 0.0698 0.8836 1.0
O O24 4 0.4536 0.1211 0.2426 1.0
O O25 4 0.4625 0.1450 0.8004 1.0
]
|
[0.294,0.38,0.325,0.22,0.161,0.486,0.318,0.447,0.337,0.367,0.503,0.501,0.517,0.45,0.523,0.173,0.533,0.566,0.549,0.222,1.0,0.914,0.746,0.606,0.578,0.577,0.556,0.555,0.554,0.455,0.432,0.412,0.369,0.335,0.321,0.32,0.31,0.302,0.288,0.28]
|
COD
|
2231482
|
C25H24N2O2
|
data_[H96C100N8O8]
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 [8.4036]
_cell_length_b [11.2215]
_cell_length_c [21.4182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C25(NO)2]
_chemical_formula_sum '[H96 C100 N8 O8]'
_cell_volume [2019.7576]
_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 0.0108 0.7714 0.5844 1.0
H H1 4 0.0199 0.9551 0.8153 1.0
H H2 4 0.0266 0.5165 0.3834 1.0
H H3 4 0.0298 0.6150 0.2793 1.0
H H4 4 0.0382 0.3182 0.1402 1.0
H H5 4 0.0577 0.2755 0.2684 1.0
H H6 4 0.0726 0.2868 0.4189 1.0
H H7 4 0.0787 0.8158 0.8907 1.0
H H8 4 0.0939 0.7527 0.4826 1.0
H H9 4 0.0993 0.6648 0.1355 1.0
H H10 4 0.1070 0.6426 0.3866 1.0
H H11 4 0.1099 0.2590 0.5251 1.0
H H12 4 0.1406 0.4036 0.7671 1.0
H H13 4 0.1606 0.7156 0.6969 1.0
H H14 4 0.1667 0.1365 0.8741 1.0
H H15 4 0.1849 0.9695 0.0373 1.0
H H16 4 0.1908 0.4817 0.9801 1.0
H H17 4 0.2010 0.2950 0.1053 1.0
H H18 4 0.2080 0.9945 0.6635 1.0
H H19 4 0.2193 0.2090 0.2825 1.0
H H20 4 0.2201 0.3904 0.2100 1.0
H H21 4 0.2325 0.0130 0.4361 1.0
H H22 4 0.2347 0.5146 0.0845 1.0
H H23 4 0.2474 0.7827 0.2731 1.0
C C24 4 0.0078 0.5877 0.8996 1.0
C C25 4 0.0083 0.5997 0.3935 1.0
C C26 4 0.0125 0.7951 0.8577 1.0
C C27 4 0.0188 0.2261 0.4396 1.0
C C28 4 0.0202 0.6990 0.4987 1.0
C C29 4 0.0222 0.3787 0.6874 1.0
C C30 4 0.0285 0.2098 0.9402 1.0
C C31 4 0.0368 0.6172 0.9664 1.0
C C32 4 0.0386 0.1101 0.0389 1.0
C C33 4 0.0418 0.2091 0.5031 1.0
C C34 4 0.0496 0.1797 0.6453 1.0
C C35 4 0.0839 0.6531 0.0930 1.0
C C36 4 0.0852 0.1220 0.2142 1.0
C C37 4 0.1193 0.3479 0.7360 1.0
C C38 4 0.1350 0.1300 0.9156 1.0
C C39 4 0.1388 0.5441 0.0002 1.0
C C40 4 0.1389 0.2761 0.1421 1.0
C C41 4 0.1451 0.0312 0.0129 1.0
C C42 4 0.1456 0.2319 0.2498 1.0
C C43 4 0.1542 0.1512 0.6945 1.0
C C44 4 0.1639 0.5627 0.0626 1.0
C C45 4 0.1641 0.0069 0.2356 1.0
C C46 4 0.1859 0.2360 0.7398 1.0
C C47 4 0.1942 0.0408 0.9523 1.0
C C48 4 0.2280 0.3061 0.2006 1.0
N N49 4 0.1142 0.1474 0.1479 1.0
N N50 4 0.2306 0.0394 0.6945 1.0
O O51 4 0.0339 0.4869 0.8809 1.0
O O52 4 0.1320 0.9637 0.2861 1.0
]
|
[0.211,0.251,0.235,0.239,0.252,0.231,0.231,0.235,0.235,0.173,0.218,0.173,0.268,0.268,0.298,0.298,0.146,0.287,0.287,0.309,1.0,0.624,0.569,0.47,0.463,0.461,0.448,0.426,0.423,0.331,0.329,0.327,0.299,0.292,0.277,0.276,0.263,0.246,0.239,0.228]
|
COD
|
2226956
|
C13H14N2O6S
|
data_[H56C52S4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8635]
_cell_length_b [10.8827]
_cell_length_c [16.3907]
_cell_angle_alpha [84.6120]
_cell_angle_beta [81.8020]
_cell_angle_gamma [86.2900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13S(NO3)2]
_chemical_formula_sum '[H56 C52 S4 N8 O24]'
_cell_volume [1380.3094]
_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 0.0272 0.7871 0.3347 1.0
H H1 2 0.0300 0.1648 0.5220 1.0
H H2 2 0.0460 0.5526 0.2678 1.0
H H3 2 0.0468 0.1708 0.7953 1.0
H H4 2 0.0489 0.5017 0.4101 1.0
H H5 2 0.1420 0.5260 0.1369 1.0
H H6 2 0.1431 0.1435 0.9963 1.0
H H7 2 0.1448 0.3766 0.4365 1.0
H H8 2 0.1511 0.6948 0.8184 1.0
H H9 2 0.1670 0.7360 0.6156 1.0
H H10 2 0.1860 0.0815 0.4897 1.0
H H11 2 0.2059 0.9852 0.8876 1.0
H H12 2 0.2280 0.0510 0.2945 1.0
H H13 2 0.2400 0.5004 0.4275 1.0
H H14 2 0.2478 0.5021 0.6364 1.0
H H15 2 0.2810 0.4550 0.8388 1.0
H H16 2 0.3000 0.0319 0.0895 1.0
H H17 2 0.3170 0.4350 0.0311 1.0
H H18 2 0.3289 0.0952 0.8724 1.0
H H19 2 0.3440 0.7750 0.0948 1.0
H H20 2 0.3526 0.8088 0.2921 1.0
H H21 2 0.3600 0.9842 0.5825 1.0
H H22 2 0.3982 0.3861 0.5364 1.0
H H23 2 0.3984 0.9629 0.8492 1.0
H H24 2 0.4221 0.3148 0.3324 1.0
H H25 2 0.4341 0.9433 0.7072 1.0
H H26 2 0.4690 0.3469 0.0533 1.0
H H27 2 0.4866 0.7120 0.8036 1.0
C C28 2 0.0127 0.8057 0.6896 1.0
C C29 2 0.0195 0.7647 0.9200 1.0
C C30 2 0.0325 0.1828 0.2209 1.0
C C31 2 0.0610 0.7497 0.8365 1.0
C C32 2 0.0657 0.1583 0.6738 1.0
C C33 2 0.1103 0.1328 0.7514 1.0
C C34 2 0.1160 0.1532 0.0525 1.0
C C35 2 0.1404 0.4987 0.2544 1.0
C C36 2 0.1577 0.4557 0.4057 1.0
C C37 2 0.1613 0.1012 0.6059 1.0
C C38 2 0.1703 0.1008 0.1930 1.0
C C39 2 0.2100 0.0865 0.1083 1.0
C C40 2 0.2197 0.4377 0.3161 1.0
C C41 2 0.2513 0.0498 0.7663 1.0
C C42 2 0.3006 0.0207 0.8516 1.0
C C43 2 0.3258 0.4388 0.6512 1.0
C C44 2 0.3312 0.4052 0.1480 1.0
C C45 2 0.3402 0.9976 0.6999 1.0
C C46 2 0.3509 0.4139 0.7344 1.0
C C47 2 0.3638 0.3573 0.2919 1.0
C C48 2 0.4162 0.3698 0.5913 1.0
C C49 2 0.4186 0.3411 0.2108 1.0
C C50 2 0.4336 0.7472 0.3059 1.0
C C51 2 0.4649 0.7247 0.3871 1.0
C C52 2 0.4765 0.3225 0.7554 1.0
C C53 2 0.4881 0.6975 0.1580 1.0
S S54 2 0.1471 0.6859 0.9906 1.0
S S55 2 0.3499 0.8128 0.4639 1.0
N N56 2 0.1264 0.1224 0.5289 1.0
N N57 2 0.1963 0.4827 0.1730 1.0
N N58 2 0.2946 0.0230 0.6225 1.0
N N59 2 0.3755 0.3915 0.0683 1.0
O O60 2 0.0408 0.6720 0.0709 1.0
O O61 2 0.0698 0.1388 0.3619 1.0
O O62 2 0.1510 0.7331 0.6686 1.0
O O63 2 0.2065 0.5694 0.9572 1.0
O O64 2 0.2078 0.7365 0.5041 1.0
O O65 2 0.2519 0.4800 0.7901 1.0
O O66 2 0.2668 0.0341 0.2447 1.0
O O67 2 0.2874 0.9261 0.4208 1.0
O O68 2 0.2909 0.7656 0.9921 1.0
O O69 2 0.3556 0.7750 0.1464 1.0
O O70 2 0.4261 0.3555 0.8978 1.0
O O71 2 0.4674 0.8338 0.5218 1.0
]
|
[0.306,0.296,0.597,0.302,0.195,0.21,0.338,0.463,0.305,0.322,0.395,0.207,0.877,0.399,0.167,0.543,0.352,0.337,0.59,0.868,1.0,0.663,0.303,0.215,0.19,0.158,0.148,0.145,0.132,0.126,0.11,0.106,0.103,0.103,0.096,0.095,0.094,0.091,0.089,0.084]
|
COD
|
2208616
|
C43H32Cl2F6P2Pd
|
data_[P8H128Pd4C172Cl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.8560]
_cell_length_b [29.2150]
_cell_length_c [17.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [P2H32PdC43(ClF3)2]
_chemical_formula_sum '[P8 H128 Pd4 C172 Cl8 F24]'
_cell_volume [3913.4268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1411 0.0700 0.4849 1.0
H H1 8 0.0105 0.2269 0.6393 1.0
H H2 8 0.0143 0.2267 0.7739 1.0
H H3 8 0.0396 0.0367 0.0408 1.0
H H4 8 0.0538 0.1153 0.9282 1.0
H H5 8 0.0886 0.1429 0.3701 1.0
H H6 8 0.1035 0.6128 0.6875 1.0
H H7 8 0.1174 0.6983 0.1496 1.0
H H8 8 0.1223 0.0221 0.3400 1.0
H H9 8 0.1381 0.6060 0.9286 1.0
H H10 8 0.1416 0.2395 0.5165 0.5
H H11 8 0.1449 0.5545 0.3570 1.0
H H12 8 0.1481 0.1619 0.2014 1.0
H H13 8 0.1559 0.6622 0.4475 1.0
H H14 8 0.1601 0.1424 0.6030 1.0
H H15 8 0.1619 0.2300 0.0165 0.5
H H16 8 0.2223 0.0197 0.7239 1.0
H H17 8 0.2297 0.2195 0.5165 0.5
Pd Pd18 4 0.0000 0.0000 0.5000 1.0
H H19 4 0.2500 0.2500 0.3414 1.0
C C20 8 0.0014 0.1464 0.4065 1.0
C C21 8 0.0030 0.6183 0.0273 1.0
C C22 8 0.0069 0.5947 0.6813 1.0
C C23 8 0.0120 0.6094 0.3199 1.0
C C24 8 0.0471 0.0661 0.7599 1.0
C C25 8 0.0482 0.5721 0.3660 1.0
C C26 8 0.0632 0.0614 0.0735 1.0
C C27 8 0.0870 0.0960 0.8876 1.0
C C28 8 0.1079 0.2362 0.6658 1.0
C C29 8 0.1103 0.2363 0.7465 1.0
C C30 8 0.1216 0.6794 0.1058 1.0
C C31 8 0.1290 0.1366 0.1696 1.0
C C32 8 0.1340 0.6245 0.9731 1.0
C C33 8 0.1893 0.0385 0.7651 1.0
C C34 8 0.2106 0.0873 0.0614 1.0
C C35 8 0.2189 0.0402 0.3345 1.0
C C36 8 0.2311 0.0686 0.8962 1.0
C C37 8 0.2418 0.6577 0.4842 1.0
C C38 8 0.2421 0.1250 0.1104 1.0
C C39 8 0.2497 0.6837 0.0519 1.0
C C40 4 0.2500 0.2500 0.0353 1.0
C C41 4 0.2500 0.2500 0.1241 1.0
C C42 4 0.2500 0.2500 0.2868 1.0
Cl Cl43 8 0.2095 0.5284 0.0802 1.0
F F44 8 0.0457 0.5645 0.8078 1.0
F F45 8 0.1238 0.6207 0.2619 1.0
F F46 8 0.1241 0.7145 0.5649 1.0
]
|
[0.171,0.067,0.233,0.805,0.655,0.41,0.345,0.146,0.344,0.967,0.422,0.967,0.142,0.848,0.669,0.292,0.218,0.309,0.815,0.704,1.0,0.879,0.621,0.568,0.558,0.551,0.533,0.512,0.508,0.506,0.501,0.485,0.483,0.481,0.472,0.452,0.433,0.43,0.409,0.404]
|
COD
|
2228459
|
C13H8N4O7
|
data_[H32C52N16O28]
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 [7.8999]
_cell_length_b [8.0190]
_cell_length_c [21.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C13N4O7]
_chemical_formula_sum '[H32 C52 N16 O28]'
_cell_volume [1333.6287]
_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 0.0135 0.9096 1.0
H H1 4 0.0272 0.7341 0.2454 1.0
H H2 4 0.0329 0.6561 0.9843 1.0
H H3 4 0.2106 0.7102 0.5597 1.0
H H4 4 0.3908 0.1997 0.5426 1.0
H H5 4 0.4312 0.5596 0.8832 1.0
H H6 4 0.4347 0.0163 0.8207 1.0
H H7 4 0.4708 0.6150 0.5944 1.0
C C8 4 0.0087 0.1136 0.1726 1.0
C C9 4 0.0657 0.5183 0.3759 1.0
C C10 4 0.0782 0.6669 0.2773 1.0
C C11 4 0.1487 0.6638 0.9795 1.0
C C12 4 0.2175 0.5952 0.9275 1.0
C C13 4 0.2337 0.0302 0.8745 1.0
C C14 4 0.2440 0.6163 0.2763 1.0
C C15 4 0.2549 0.7441 0.0240 1.0
C C16 4 0.3044 0.1322 0.9304 1.0
C C17 4 0.3229 0.5177 0.3234 1.0
C C18 4 0.3879 0.6071 0.9188 1.0
C C19 4 0.4271 0.7421 0.5166 1.0
C C20 4 0.4940 0.6896 0.9631 1.0
N N21 4 0.1075 0.5058 0.8801 1.0
N N22 4 0.1882 0.1627 0.1700 1.0
N N23 4 0.3396 0.6676 0.2226 1.0
N N24 4 0.4744 0.1569 0.9355 1.0
O O25 4 0.0458 0.0098 0.6151 1.0
O O26 4 0.1718 0.0657 0.3376 1.0
O O27 4 0.2103 0.1846 0.9682 1.0
O O28 4 0.2491 0.2442 0.7108 1.0
O O29 4 0.2663 0.1051 0.1270 1.0
O O30 4 0.2863 0.7134 0.6906 1.0
O O31 4 0.4673 0.5907 0.2132 1.0
]
|
[0.311,0.217,0.284,0.295,0.282,0.341,0.264,0.604,0.342,0.512,0.384,0.409,0.526,0.251,0.563,0.15,0.251,0.301,0.467,0.277,1.0,0.873,0.675,0.58,0.453,0.432,0.333,0.322,0.313,0.265,0.26,0.259,0.25,0.246,0.236,0.235,0.23,0.229,0.185,0.178]
|
COD
|
2242468
|
C15H13ClO2S
|
data_[H52C60S4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [17.9640]
_cell_length_b [8.0234]
_cell_length_c [9.7761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H13C15SClO2]
_chemical_formula_sum '[H52 C60 S4 Cl4 O8]'
_cell_volume [1409.0523]
_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 0.0005 0.6207 0.6647 1.0
H H1 4 0.0085 0.0421 0.8312 1.0
H H2 4 0.0216 0.4038 0.3967 1.0
H H3 4 0.0794 0.6953 0.4090 1.0
H H4 4 0.1078 0.8508 0.3271 1.0
H H5 4 0.1242 0.9697 0.7531 1.0
H H6 4 0.1281 0.6569 0.0716 1.0
H H7 4 0.1472 0.7989 0.4637 1.0
H H8 4 0.1952 0.1506 0.1186 1.0
H H9 4 0.2188 0.1806 0.3527 1.0
H H10 4 0.2206 0.8226 0.6537 1.0
H H11 4 0.2216 0.5076 0.9674 1.0
H H12 4 0.2306 0.5903 0.2613 1.0
C C13 4 0.0172 0.0677 0.9279 1.0
C C14 4 0.0435 0.3385 0.2019 1.0
C C15 4 0.0553 0.9196 0.9942 1.0
C C16 4 0.0568 0.3534 0.3404 1.0
C C17 4 0.0955 0.2632 0.1186 1.0
C C18 4 0.1003 0.8050 0.4167 1.0
C C19 4 0.1164 0.8307 0.9225 1.0
C C20 4 0.1214 0.2943 0.3946 1.0
C C21 4 0.1441 0.8776 0.7978 1.0
C C22 4 0.1462 0.6905 0.9869 1.0
C C23 4 0.1604 0.2028 0.1744 1.0
C C24 4 0.1746 0.2193 0.3147 1.0
C C25 4 0.2016 0.7886 0.7377 1.0
C C26 4 0.2026 0.6019 0.9246 1.0
C C27 4 0.2309 0.6500 0.8017 1.0
S S28 4 0.0807 0.2492 0.9390 1.0
Cl Cl29 4 0.1388 0.3177 0.5687 1.0
O O30 4 0.0346 0.8747 0.1070 1.0
O O31 4 0.0511 0.9081 0.4909 1.0
]
|
[0.201,0.426,0.109,0.545,0.372,0.502,0.39,0.39,0.386,0.229,0.27,0.43,0.229,0.43,0.328,0.288,0.246,0.486,0.266,0.949,1.0,0.52,0.478,0.355,0.255,0.252,0.25,0.249,0.219,0.212,0.206,0.205,0.202,0.194,0.17,0.14,0.139,0.137,0.137,0.136]
|
COD
|
2206859
|
H5N3O3
|
data_[H20N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9649]
_cell_length_b [5.6569]
_cell_length_c [11.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5(NO)3]
_chemical_formula_sum '[H20 N12 O12]'
_cell_volume [365.8545]
_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 0.1947 0.5910 0.2017 1.0
H H1 4 0.2042 0.5560 0.6482 1.0
H H2 4 0.2190 0.7050 0.5512 1.0
H H3 4 0.4061 0.6900 0.3492 1.0
H H4 4 0.4147 0.5380 0.2542 1.0
N N5 4 0.1968 0.1570 0.3675 1.0
N N6 4 0.3009 0.6525 0.6552 1.0
N N7 4 0.3275 0.6476 0.2474 1.0
O O8 4 0.0314 0.1035 0.2194 1.0
O O9 4 0.1769 0.1331 0.4683 1.0
O O10 4 0.3831 0.2339 0.4152 1.0
]
|
[0.431,0.279,0.657,0.248,0.451,0.869,0.978,0.431,0.534,0.506,0.394,0.212,0.585,0.808,0.611,0.431,0.679,0.691,0.597,0.783,1.0,0.972,0.714,0.648,0.565,0.565,0.56,0.527,0.52,0.51,0.46,0.451,0.409,0.408,0.393,0.38,0.377,0.367,0.347,0.342]
|
COD
|
2222612
|
C4H3ClO3
|
data_[H12C16Cl4O12]
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 [Pnma]
_cell_length_a [12.0437]
_cell_length_b [6.5453]
_cell_length_c [6.3886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3C4ClO3]
_chemical_formula_sum '[H12 C16 Cl4 O12]'
_cell_volume [503.6110]
_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 0.0295 0.6294 0.2259 1.0
H H1 4 0.2100 0.7500 0.0370 1.0
C C2 4 0.0569 0.7500 0.2974 1.0
C C3 4 0.1147 0.7500 0.6361 1.0
C C4 4 0.1810 0.7500 0.3064 1.0
C C5 4 0.2119 0.7500 0.5069 1.0
Cl Cl6 4 0.1575 0.2500 0.1083 1.0
O O7 4 0.0234 0.7500 0.5138 1.0
O O8 4 0.1053 0.7500 0.8246 1.0
O O9 4 0.2468 0.7500 0.1417 1.0
]
|
[0.624,0.667,0.225,0.231,0.479,0.661,0.289,0.526,0.346,0.38,0.575,0.998,0.271,0.821,0.647,0.89,0.31,0.527,0.494,0.698,1.0,0.549,0.37,0.359,0.356,0.329,0.315,0.312,0.259,0.246,0.217,0.206,0.19,0.169,0.167,0.159,0.135,0.134,0.131,0.126]
|
COD
|
2203289
|
C24H38B2F8N6Ni
|
data_[Ni2B4H76C48N12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [11.4270]
_cell_length_b [8.3290]
_cell_length_c [15.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiB2H38C24(N3F4)2]
_chemical_formula_sum '[Ni2 B4 H76 C48 N12 F16]'
_cell_volume [1432.8946]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
B B1 4 0.4322 0.6617 0.8478 1.0
H H2 4 0.0224 0.1602 0.2545 1.0
H H3 4 0.0327 0.2026 0.9978 1.0
H H4 4 0.0981 0.7110 0.9194 1.0
H H5 4 0.1399 0.1844 0.4920 1.0
H H6 4 0.1540 0.5354 0.8251 1.0
H H7 4 0.1656 0.0771 0.1230 1.0
H H8 4 0.1692 0.6720 0.2259 1.0
H H9 4 0.1796 0.1370 0.9062 1.0
H H10 4 0.2281 0.0069 0.6327 1.0
H H11 4 0.2355 0.5310 0.3954 1.0
H H12 4 0.2637 0.6615 0.6064 1.0
H H13 4 0.2718 0.1807 0.1062 1.0
H H14 4 0.2770 0.7141 0.5133 1.0
H H15 4 0.3303 0.2000 0.3471 1.0
H H16 4 0.3521 0.1256 0.8154 1.0
H H17 4 0.3672 0.2203 0.9861 1.0
H H18 4 0.4343 0.5199 0.6309 1.0
H H19 4 0.4664 0.6723 0.0801 1.0
H H20 4 0.4726 0.7307 0.1772 1.0
C C21 4 0.0013 0.5869 0.2085 1.0
C C22 4 0.0429 0.6340 0.8900 1.0
C C23 4 0.0711 0.1295 0.5959 1.0
C C24 4 0.0769 0.5283 0.8340 1.0
C C25 4 0.1056 0.2447 0.5326 1.0
C C26 4 0.1150 0.5942 0.1963 1.0
C C27 4 0.1503 0.0132 0.6404 1.0
C C28 4 0.1953 0.1293 0.0774 1.0
C C29 4 0.2413 0.0601 0.9350 1.0
C C30 4 0.2902 0.6261 0.5555 1.0
C C31 4 0.3783 0.2032 0.8630 1.0
C C32 4 0.4900 0.7396 0.6218 1.0
N N33 4 0.2165 0.0070 0.0152 1.0
N N34 4 0.3638 0.1361 0.9484 1.0
N N35 4 0.4231 0.5910 0.5852 1.0
F F36 4 0.3571 0.6470 0.9011 0.45
F F37 4 0.4310 0.6811 0.3214 0.45
F F38 4 0.4525 0.1318 0.6012 0.45
F F39 4 0.3863 0.6063 0.9142 0.55
F F40 4 0.3929 0.5645 0.7758 1.0
F F41 4 0.3985 0.6855 0.3273 0.55
F F42 4 0.4470 0.1504 0.6248 0.55
]
|
[0.237,0.3,0.377,0.271,0.502,0.468,0.276,0.559,0.238,0.382,0.619,0.5,0.467,0.38,0.543,0.549,0.377,0.357,0.268,0.612,1.0,0.627,0.49,0.479,0.375,0.36,0.355,0.354,0.35,0.314,0.278,0.277,0.277,0.274,0.259,0.247,0.242,0.23,0.219,0.219]
|
COD
|
2232943
|
C28H40Cu2N4O10
|
data_[Cu4H80C56N8O20]
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 [13.8508]
_cell_length_b [11.0612]
_cell_length_c [11.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C14N2O5]
_chemical_formula_sum '[Cu4 H80 C56 N8 O20]'
_cell_volume [1635.9968]
_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 0.4286 0.0137 0.8978 1.0
H H1 4 0.0205 0.0718 0.1016 1.0
H H2 4 0.0300 0.2019 0.0495 1.0
H H3 4 0.0351 0.6678 0.7444 1.0
H H4 4 0.0683 0.1761 0.1933 1.0
H H5 4 0.0703 0.6274 0.8848 1.0
H H6 4 0.0918 0.0369 0.5492 1.0
H H7 4 0.1456 0.7182 0.5507 1.0
H H8 4 0.1492 0.6587 0.8096 1.0
H H9 4 0.1596 0.1546 0.4168 1.0
H H10 4 0.1632 0.5860 0.5098 1.0
H H11 4 0.2220 0.5450 0.3430 1.0
H H12 4 0.2269 0.6927 0.4775 1.0
H H13 4 0.2448 0.1044 0.1583 1.0
H H14 4 0.2883 0.5055 0.7445 1.0
H H15 4 0.3270 0.2087 0.4775 1.0
H H16 4 0.3347 0.1236 0.2753 1.0
H H17 4 0.3528 0.6406 0.9944 1.0
H H18 4 0.4200 0.1491 0.6711 1.0
H H19 4 0.4445 0.6020 0.9438 1.0
H H20 4 0.4562 0.6153 0.0883 1.0
C C21 4 0.0181 0.1567 0.1186 1.0
C C22 4 0.0848 0.6892 0.3632 1.0
C C23 4 0.0849 0.6789 0.8216 1.0
C C24 4 0.1007 0.6129 0.2533 1.0
C C25 4 0.1585 0.0597 0.5724 1.0
C C26 4 0.1623 0.6697 0.4867 1.0
C C27 4 0.1991 0.1297 0.4939 1.0
C C28 4 0.2197 0.0243 0.6866 1.0
C C29 4 0.2983 0.1627 0.5298 1.0
C C30 4 0.3045 0.0688 0.2092 1.0
C C31 4 0.3535 0.1255 0.6456 1.0
C C32 4 0.3762 0.0437 0.1300 1.0
C C33 4 0.4238 0.6471 0.0073 1.0
C C34 4 0.4520 0.7221 0.5003 1.0
N N35 4 0.1864 0.5461 0.2741 1.0
N N36 4 0.3162 0.0568 0.7239 1.0
O O37 4 0.0393 0.6144 0.1531 1.0
O O38 4 0.3423 0.0442 0.0123 1.0
O O39 4 0.4004 0.6601 0.4106 1.0
O O40 4 0.4657 0.0238 0.1868 1.0
O O41 4 0.4749 0.1832 0.9166 1.0
]
|
[0.388,0.491,0.28,0.178,0.41,0.437,0.525,0.459,0.61,0.201,0.549,0.531,0.372,0.287,0.335,0.49,0.575,0.783,0.474,0.606,1.0,0.503,0.499,0.492,0.456,0.456,0.376,0.362,0.347,0.346,0.328,0.316,0.309,0.297,0.292,0.289,0.286,0.283,0.265,0.244]
|
COD
|
2203060
|
C12H26N4NiO7
|
data_[Ni4H104C48N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4890]
_cell_length_b [20.4936]
_cell_length_c [8.4365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH26C12N4O7]
_chemical_formula_sum '[Ni4 H104 C48 N16 O28]'
_cell_volume [1827.3456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0955 0.7500 1.0
H H1 8 0.0477 0.1955 0.5035 1.0
H H2 8 0.0497 0.1011 0.0860 1.0
H H3 8 0.0524 0.3164 0.7391 1.0
H H4 8 0.0662 0.0628 0.5212 1.0
H H5 8 0.0691 0.3108 0.4100 1.0
H H6 8 0.0745 0.4939 0.9097 1.0
H H7 8 0.1125 0.2054 0.8562 1.0
H H8 8 0.1390 0.1529 0.4711 1.0
H H9 8 0.1665 0.9906 0.3461 1.0
H H10 8 0.1844 0.9694 0.5140 1.0
H H11 8 0.2026 0.1562 0.9820 1.0
H H12 8 0.2376 0.3719 0.2117 1.0
H H13 8 0.2498 0.2955 0.2318 1.0
C C14 8 0.0419 0.3502 0.3456 1.0
C C15 8 0.0439 0.4668 0.3461 1.0
C C16 8 0.0858 0.4085 0.4425 1.0
C C17 8 0.1014 0.1572 0.5458 1.0
C C18 8 0.1787 0.4076 0.6520 1.0
C C19 8 0.2036 0.1643 0.7493 1.0
N N20 8 0.0258 0.9011 0.0227 1.0
N N21 8 0.1446 0.1655 0.8615 1.0
O O22 8 0.1329 0.0209 0.9026 1.0
O O23 8 0.1860 0.3571 0.7373 1.0
O O24 8 0.2448 0.4576 0.7281 1.0
O O25 4 0.0000 0.2917 0.7500 1.0
]
|
[0.483,0.785,0.524,0.294,0.458,0.426,0.192,0.404,0.252,0.269,0.797,0.784,0.438,0.355,0.822,0.377,0.633,0.529,0.729,0.944,1.0,0.931,0.804,0.728,0.692,0.472,0.462,0.377,0.348,0.286,0.265,0.245,0.242,0.221,0.22,0.217,0.216,0.215,0.211,0.211]
|
COD
|
2214406
|
C7H7NO3
|
data_[H28C28N4O12]
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 [13.4603]
_cell_length_b [3.7507]
_cell_length_c [14.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7NO3]
_chemical_formula_sum '[H28 C28 N4 O12]'
_cell_volume [681.5706]
_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 0.0024 0.6357 0.6144 1.0
H H1 4 0.0735 0.7121 0.7870 1.0
H H2 4 0.1071 0.7129 0.0287 1.0
H H3 4 0.2687 0.0011 0.5202 1.0
H H4 4 0.3150 0.0560 0.9230 1.0
H H5 4 0.4100 0.2040 0.7610 1.0
H H6 4 0.4990 0.6350 0.4010 1.0
C C7 4 0.0722 0.7297 0.6486 1.0
C C8 4 0.1147 0.7240 0.2506 1.0
C C9 4 0.1339 0.6814 0.0974 1.0
C C10 4 0.2177 0.5813 0.3008 1.0
C C11 4 0.2387 0.5415 0.1468 1.0
C C12 4 0.2803 0.0089 0.7494 1.0
C C13 4 0.3012 0.0492 0.5900 1.0
N N14 4 0.3950 0.1960 0.6311 1.0
O O15 4 0.2552 0.5341 0.4005 1.0
O O16 4 0.3821 0.1487 0.8042 1.0
O O17 4 0.4401 0.2386 0.0621 1.0
]
|
[0.546,0.294,0.294,0.862,0.565,0.329,0.539,0.862,0.667,0.302,0.146,0.293,0.445,0.397,0.913,0.329,0.523,0.623,0.732,0.913,1.0,0.616,0.535,0.297,0.294,0.286,0.27,0.2,0.193,0.187,0.183,0.174,0.161,0.135,0.126,0.113,0.11,0.108,0.102,0.099]
|
COD
|
2241149
|
C15H22F3FeO8S
|
data_[Fe4H88C60S4.0O32F12]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0118]
_cell_length_b [8.4523]
_cell_length_c [15.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH22C15SO8F3]
_chemical_formula_sum '[Fe4 H88 C60 S4.0 O32 F12]'
_cell_volume [1994.4969]
_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 0.2942 0.0880 0.7527 1.0
H H1 4 0.0041 0.5122 0.1267 1.0
H H2 4 0.0270 0.6259 0.0534 1.0
H H3 4 0.0433 0.6859 0.1499 1.0
H H4 4 0.0728 0.5593 0.7361 1.0
H H5 4 0.0968 0.1945 0.1988 1.0
H H6 4 0.1229 0.2124 0.3006 1.0
H H7 4 0.1502 0.5212 0.0028 1.0
H H8 4 0.1508 0.5511 0.8200 1.0
H H9 4 0.1771 0.5812 0.6467 1.0
H H10 4 0.2262 0.6834 0.7272 1.0
H H11 4 0.2685 0.0487 0.4375 1.0
H H12 4 0.3077 0.0581 0.1765 1.0
H H13 4 0.3177 0.2058 0.4785 1.0
H H14 4 0.3232 0.0141 0.2761 1.0
H H15 4 0.3680 0.0386 0.4938 1.0
H H16 4 0.4150 0.7183 0.5583 1.0
H H17 4 0.4208 0.6539 0.8833 1.0
H H18 4 0.4358 0.6698 0.1403 1.0
H H19 4 0.4543 0.6409 0.7940 1.0
H H20 4 0.4612 0.0395 0.0852 1.0
H H21 4 0.4762 0.1933 0.6225 1.0
H H22 4 0.4952 0.6545 0.0670 1.0
C C23 4 0.0454 0.5940 0.1130 1.0
C C24 4 0.1193 0.5510 0.4240 0.622
C C25 4 0.1206 0.5134 0.4362 0.378
C C26 4 0.1341 0.5189 0.7597 1.0
C C27 4 0.1388 0.1585 0.2503 1.0
C C28 4 0.1402 0.5295 0.1266 1.0
C C29 4 0.1823 0.0026 0.5582 1.0
C C30 4 0.2033 0.5771 0.7081 1.0
C C31 4 0.2690 0.0676 0.5654 1.0
C C32 4 0.2773 0.0452 0.2262 1.0
C C33 4 0.3093 0.0923 0.4870 1.0
C C34 4 0.4359 0.6308 0.3294 1.0
C C35 4 0.4609 0.6997 0.8476 1.0
C C36 4 0.4629 0.7283 0.0982 1.0
C C37 4 0.4719 0.1510 0.8573 1.0
C C38 4 0.4885 0.5103 0.3725 1.0
S S39 4 0.2389 0.5547 0.4324 0.378
S S40 4 0.2425 0.5454 0.4341 0.622
O O41 4 0.2529 0.0722 0.8687 0.622
O O42 4 0.2660 0.7041 0.4160 0.622
O O43 4 0.2737 0.0123 0.0185 0.622
O O44 4 0.1765 0.5069 0.2047 1.0
O O45 4 0.2321 0.1914 0.2432 1.0
O O46 4 0.2415 0.7131 0.4029 0.378
O O47 4 0.2571 0.0656 0.8704 0.378
O O48 4 0.2860 0.5194 0.5164 0.378
O O49 4 0.3181 0.1078 0.6357 1.0
O O50 4 0.3644 0.6070 0.2729 1.0
O O51 4 0.4038 0.2059 0.8053 1.0
F F52 4 0.0798 0.6097 0.3493 0.622
F F53 4 0.0866 0.0931 0.9309 0.622
F F54 4 0.0953 0.6420 0.4842 0.622
F F55 4 0.0690 0.5291 0.3598 0.378
F F56 4 0.0896 0.6148 0.4882 0.378
F F57 4 0.1086 0.1304 0.9644 0.378
]
|
[0.345,0.233,0.133,0.437,0.45,0.821,0.602,0.316,0.893,0.153,0.745,0.241,0.77,0.269,0.617,0.621,0.153,0.601,0.93,0.171,1.0,0.493,0.468,0.407,0.405,0.401,0.38,0.327,0.312,0.311,0.292,0.284,0.274,0.27,0.22,0.214,0.208,0.201,0.192,0.192]
|
COD
|
2209914
|
C13H19NO4
|
data_[H152C104N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [20.9050]
_cell_length_b [10.2220]
_cell_length_c [12.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H19C13NO4]
_chemical_formula_sum '[H152 C104 N8 O32]'
_cell_volume [2674.5554]
_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 0.0090 0.8330 0.8364 1.0
H H1 4 0.0108 0.1076 0.8053 1.0
H H2 4 0.0117 0.5810 0.7694 1.0
H H3 4 0.0147 0.4320 0.7402 1.0
H H4 4 0.0298 0.1314 0.5088 1.0
H H5 4 0.0304 0.9795 0.4899 1.0
H H6 4 0.0336 0.0042 0.7207 1.0
H H7 4 0.0644 0.4916 0.8205 1.0
H H8 4 0.0701 0.0708 0.1969 1.0
H H9 4 0.0709 0.9184 0.1817 1.0
H H10 4 0.0880 0.0010 0.9340 1.0
H H11 4 0.1020 0.6037 0.3058 1.0
H H12 4 0.1030 0.2485 0.7422 1.0
H H13 4 0.1030 0.7541 0.8867 1.0
H H14 4 0.1062 0.4533 0.3294 1.0
H H15 4 0.1103 0.1612 0.3820 1.0
H H16 4 0.1119 0.8882 0.3495 1.0
H H17 4 0.1172 0.3189 0.5640 1.0
H H18 4 0.1192 0.5545 0.4209 1.0
H H19 4 0.1278 0.8122 0.5607 1.0
H H20 4 0.1343 0.0575 0.4654 1.0
H H21 4 0.1394 0.6999 0.6437 1.0
H H22 4 0.1426 0.8464 0.6802 1.0
H H23 4 0.1440 0.4237 0.6440 1.0
H H24 4 0.1453 0.5094 0.1095 1.0
H H25 4 0.1464 0.1497 0.6794 1.0
H H26 4 0.1557 0.9891 0.2898 1.0
H H27 4 0.1600 0.2650 0.0700 1.0
H H28 4 0.1913 0.3415 0.8212 1.0
H H29 4 0.1917 0.1904 0.8435 1.0
H H30 4 0.1920 0.7554 0.1702 1.0
H H31 4 0.2053 0.2620 0.2892 1.0
H H32 4 0.2201 0.3937 0.5092 1.0
H H33 4 0.2205 0.2419 0.5288 1.0
H H34 4 0.2321 0.1574 0.2088 1.0
H H35 4 0.2354 0.4308 0.1759 1.0
H H36 4 0.2428 0.8159 0.2481 1.0
H H37 4 0.2472 0.6679 0.2160 1.0
C C38 4 0.0033 0.0202 0.7778 1.0
C C39 4 0.0140 0.9206 0.8671 1.0
C C40 4 0.0209 0.4950 0.7961 1.0
C C41 4 0.0233 0.5355 0.3874 1.0
C C42 4 0.0358 0.0638 0.4554 1.0
C C43 4 0.0381 0.5566 0.0296 1.0
C C44 4 0.0447 0.3189 0.9850 1.0
C C45 4 0.0645 0.9879 0.2334 1.0
C C46 4 0.0722 0.4338 0.0305 1.0
C C47 4 0.0943 0.5369 0.3582 1.0
C C48 4 0.1033 0.0734 0.4091 1.0
C C49 4 0.1135 0.9760 0.3202 1.0
C C50 4 0.1176 0.8316 0.9173 1.0
C C51 4 0.1310 0.4304 0.0815 1.0
C C52 4 0.1442 0.2379 0.7079 1.0
C C53 4 0.1502 0.3359 0.6166 1.0
C C54 4 0.1515 0.7868 0.6229 1.0
C C55 4 0.1774 0.8262 0.9634 1.0
C C56 4 0.1958 0.2562 0.7881 1.0
C C57 4 0.2056 0.9381 0.0133 1.0
C C58 4 0.2117 0.7040 0.9566 1.0
C C59 4 0.2161 0.3263 0.5634 1.0
C C60 4 0.2225 0.7897 0.5979 1.0
C C61 4 0.2316 0.3427 0.1456 1.0
C C62 4 0.2362 0.7540 0.1915 1.0
C C63 4 0.2381 0.2454 0.2361 1.0
N N64 4 0.0790 0.9303 0.9109 1.0
N N65 4 0.1683 0.3317 0.0951 1.0
O O66 4 0.0111 0.6647 0.4288 1.0
O O67 4 0.0167 0.4399 0.4699 1.0
O O68 4 0.0528 0.6548 0.0782 1.0
O O69 4 0.0652 0.2093 0.9938 1.0
O O70 4 0.1829 0.0480 0.0127 1.0
O O71 4 0.1964 0.6086 0.9057 1.0
O O72 4 0.2314 0.6983 0.5115 1.0
O O73 4 0.2369 0.9199 0.5625 1.0
]
|
[0.215,0.249,0.094,0.39,0.183,0.334,0.424,0.198,0.84,0.239,0.436,0.254,0.207,0.868,0.236,0.594,0.156,0.393,0.233,0.416,1.0,0.871,0.803,0.383,0.31,0.289,0.288,0.259,0.251,0.226,0.19,0.179,0.175,0.172,0.167,0.166,0.155,0.154,0.146,0.145]
|
COD
|
2207296
|
C26H32N2Si2
|
data_[Si4H64C52N4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5351]
_cell_length_b [11.4008]
_cell_length_c [11.8287]
_cell_angle_alpha [80.4580]
_cell_angle_beta [78.0760]
_cell_angle_gamma [89.3180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH16C13N]
_chemical_formula_sum '[Si4 H64 C52 N4]'
_cell_volume [1370.4722]
_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
[
Si Si0 2 0.3828 0.0839 0.2322 0.2855
Si Si1 2 0.3556 0.0996 0.2591 0.7145
Si Si2 2 0.4901 0.5761 0.2816 1.0
H H3 2 0.0223 0.7731 0.4528 0.7145
H H4 2 0.0329 0.9976 0.6908 1.0
H H5 2 0.0447 0.7652 0.4552 0.2855
H H6 2 0.0875 0.5024 0.6851 0.7145
H H7 2 0.0930 0.3653 0.1330 0.2855
H H8 2 0.1041 0.3994 0.5274 0.7145
H H9 2 0.1067 0.3906 0.5185 0.2855
H H10 2 0.1270 0.1466 0.8572 1.0
H H11 2 0.1293 0.3286 0.0104 0.7145
H H12 2 0.1300 0.7600 0.1059 0.2855
H H13 2 0.1398 0.4712 0.6799 0.2855
H H14 2 0.1488 0.9421 0.5182 1.0
H H15 2 0.1551 0.2035 0.2796 0.3102
H H16 2 0.1562 0.1962 0.3048 0.2366
H H17 2 0.1563 0.4845 0.1543 0.2855
H H18 2 0.1581 0.3637 0.8706 0.7145
H H19 2 0.1788 0.7206 0.8812 1.0
H H20 2 0.1820 0.7395 0.1176 0.7145
H H21 2 0.1987 0.4404 0.0306 0.2855
H H22 2 0.2016 0.2305 0.1924 0.1677
H H23 2 0.2019 0.0859 0.9558 1.0
H H24 2 0.2100 0.4480 0.9476 0.7145
H H25 2 0.2191 0.0365 0.8346 1.0
H H26 2 0.2253 0.2278 0.2769 0.1579
H H27 2 0.2274 0.2333 0.2268 0.1276
H H28 2 0.2290 0.1863 0.4120 0.2366
H H29 2 0.2394 0.2431 0.1500 0.3102
H H30 2 0.2413 0.1553 0.4357 0.1677
H H31 2 0.2472 0.1937 0.3582 0.1276
H H32 2 0.2588 0.2282 0.1386 0.1579
H H33 2 0.2736 0.2968 0.2572 0.3102
H H34 2 0.2740 0.2860 0.2985 0.2366
H H35 2 0.2754 0.5974 0.3808 1.0
H H36 2 0.2830 0.7780 0.5257 1.0
H H37 2 0.2979 0.4625 0.3612 1.0
H H38 2 0.3038 0.1969 0.0829 0.1677
H H39 2 0.3347 0.1277 0.4535 0.3102
H H40 2 0.3426 0.2931 0.1550 0.1677
H H41 2 0.3507 0.5096 0.4634 1.0
H H42 2 0.3516 0.2808 0.2655 0.1276
H H43 2 0.3528 0.2735 0.7278 1.0
H H44 2 0.3559 0.2920 0.1984 0.1579
H H45 2 0.3637 0.0781 0.4599 0.1677
H H46 2 0.3707 0.2026 0.0685 0.2366
H H47 2 0.3747 0.0681 0.4352 0.1579
H H48 2 0.3836 0.2153 0.4011 0.1677
H H49 2 0.4045 0.6777 0.1245 1.0
H H50 2 0.4193 0.8590 0.8013 0.1677
H H51 2 0.4198 0.3210 0.5939 1.0
H H52 2 0.4223 0.8577 0.9066 0.1579
H H53 2 0.4247 0.1379 0.0258 0.1276
H H54 2 0.4264 0.5414 0.1100 1.0
H H55 2 0.4353 0.0032 0.4242 0.2366
H H56 2 0.4383 0.9996 0.8827 0.1579
H H57 2 0.4389 0.9423 0.8504 0.3102
H H58 2 0.4398 0.9027 0.6746 0.1276
H H59 2 0.4410 0.0296 0.4245 0.3102
H H60 2 0.4442 0.9963 0.7443 0.1677
H H61 2 0.4469 0.0151 0.4125 0.1276
H H62 2 0.4514 0.9846 0.6907 0.2366
H H63 2 0.4528 0.3666 0.9237 1.0
H H64 2 0.4593 0.8144 0.9242 0.1276
H H65 2 0.4594 0.0373 0.6911 0.1276
H H66 2 0.4622 0.9513 0.8754 0.1677
H H67 2 0.4640 0.0964 0.0631 0.3102
H H68 2 0.4674 0.9516 0.9367 0.1276
H H69 2 0.4697 0.8047 0.8850 0.3102
H H70 2 0.4715 0.0965 0.0684 0.2366
H H71 2 0.4773 0.1678 0.3806 0.3102
H H72 2 0.4804 0.0792 0.0334 0.1579
H H73 2 0.4892 0.8721 0.6267 0.2366
H H74 2 0.4904 0.9903 0.3783 0.1579
H H75 2 0.4916 0.8684 0.6370 0.1579
H H76 2 0.4941 0.2298 0.6744 1.0
H H77 2 0.4961 0.7829 0.8897 0.2366
C C78 2 0.0080 0.3632 0.8022 0.2855
C C79 2 0.0154 0.4622 0.9526 0.7145
C C80 2 0.0198 0.5168 0.0524 0.2855
C C81 2 0.0290 0.7313 0.3888 0.7145
C C82 2 0.0313 0.7325 0.3896 0.2855
C C83 2 0.0362 0.4324 0.6931 0.7145
C C84 2 0.0454 0.9871 0.9455 1.0
C C85 2 0.0461 0.3712 0.5994 0.7145
C C86 2 0.0488 0.6089 0.2015 0.7145
C C87 2 0.0587 0.3600 0.5947 0.2855
C C88 2 0.0783 0.4079 0.6906 0.2855
C C89 2 0.0819 0.7294 0.1821 0.2855
C C90 2 0.0868 0.9303 0.6944 1.0
C C91 2 0.0960 0.8655 0.8023 1.0
C C92 2 0.1016 0.7772 0.2780 0.2855
C C93 2 0.1140 0.7725 0.2834 0.7145
C C94 2 0.1239 0.7113 0.1897 0.7145
C C95 2 0.1262 0.4455 0.0964 0.2855
C C96 2 0.1388 0.3948 0.9446 0.7145
C C97 2 0.1560 0.8975 0.5918 1.0
C C98 2 0.1581 0.0713 0.8938 1.0
C C99 2 0.1738 0.7664 0.8075 1.0
C C100 2 0.1921 0.8766 0.2602 0.2855
C C101 2 0.1967 0.8749 0.2735 0.7145
C C102 2 0.2353 0.7999 0.5961 1.0
C C103 2 0.2401 0.2043 0.3265 0.2366
C C104 2 0.2423 0.2259 0.2334 0.3102
C C105 2 0.2450 0.7340 0.7038 1.0
C C106 2 0.2618 0.9620 0.2685 0.7145
C C107 2 0.2687 0.9588 0.2440 0.2855
C C108 2 0.2916 0.2129 0.2757 0.1276
C C109 2 0.2936 0.2190 0.1609 0.1677
C C110 2 0.2954 0.2245 0.2088 0.1579
C C111 2 0.3290 0.6338 0.7089 1.0
C C112 2 0.3335 0.1421 0.4063 0.1677
C C113 2 0.3355 0.5311 0.3837 1.0
C C114 2 0.3998 0.5505 0.7120 1.0
C C115 2 0.4082 0.1070 0.3951 0.3102
C C116 2 0.4345 0.1611 0.1093 0.2366
C C117 2 0.4354 0.2971 0.6733 1.0
C C118 2 0.4466 0.0664 0.3681 0.1579
C C119 2 0.4640 0.6113 0.1304 1.0
C C120 2 0.4724 0.9302 0.7971 0.1677
C C121 2 0.4770 0.0564 0.3526 0.2366
C C122 2 0.4818 0.1179 0.0816 0.1276
C C123 2 0.4835 0.9246 0.8961 0.1579
C C124 2 0.4941 0.1140 0.1317 0.3102
C C125 2 0.4960 0.0338 0.3315 0.1276
N N126 2 0.0196 0.8947 0.9074 1.0
N N127 2 0.0388 0.4000 0.9019 0.2855
N N128 2 0.0682 0.5410 0.1100 0.7145
]
|
[0.268,0.208,0.263,0.255,0.172,0.208,0.208,0.249,0.274,0.396,0.182,0.469,0.232,0.193,0.462,0.275,0.258,0.32,0.191,0.522,1.0,0.848,0.845,0.717,0.625,0.549,0.537,0.515,0.374,0.326,0.29,0.271,0.268,0.265,0.263,0.254,0.246,0.243,0.221,0.197]
|
COD
|
2017196
|
C9H11Cl3N2O5
|
data_[H22C18N4Cl6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9810]
_cell_length_b [8.3611]
_cell_length_c [12.2290]
_cell_angle_alpha [103.7400]
_cell_angle_beta [92.2900]
_cell_angle_gamma [94.7700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C9N2Cl3O5]
_chemical_formula_sum '[H22 C18 N4 Cl6 O10]'
_cell_volume [689.6492]
_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 0.0620 0.1560 0.5620 1.0
H H1 2 0.1580 0.0142 0.5760 1.0
H H2 2 0.1886 0.5446 0.9577 1.0
H H3 2 0.2275 0.8116 0.0668 1.0
H H4 2 0.3025 0.9413 0.3454 1.0
H H5 2 0.3140 0.0084 0.2363 1.0
H H6 2 0.4050 0.7040 0.4100 1.0
H H7 2 0.4060 0.2600 0.6290 1.0
H H8 2 0.4301 0.3876 0.2128 1.0
H H9 2 0.4710 0.4280 0.6250 1.0
H H10 2 0.4974 0.0275 0.7036 1.0
C C11 2 0.0874 0.6815 0.6751 1.0
C C12 2 0.2439 0.5675 0.0308 1.0
C C13 2 0.2460 0.6981 0.5892 1.0
C C14 2 0.2669 0.7263 0.0966 1.0
C C15 2 0.3043 0.4434 0.0756 1.0
C C16 2 0.3474 0.7630 0.2063 1.0
C C17 2 0.3685 0.9370 0.2775 1.0
C C18 2 0.3885 0.4730 0.1839 1.0
C C19 2 0.4079 0.6330 0.2467 1.0
N N20 2 0.2787 0.2733 0.0070 1.0
N N21 2 0.4922 0.6650 0.3618 1.0
Cl Cl22 2 0.0976 0.4967 0.7204 1.0
Cl Cl23 2 0.1339 0.8522 0.7915 1.0
Cl Cl24 2 0.1464 0.3207 0.3858 1.0
O O25 2 0.1684 0.1276 0.5972 1.0
O O26 2 0.2077 0.7828 0.5209 1.0
O O27 2 0.2120 0.2489 0.9085 1.0
O O28 2 0.3251 0.1636 0.0495 1.0
O O29 2 0.3938 0.6314 0.5979 1.0
]
|
[0.292,0.286,0.322,0.329,0.442,0.187,0.362,0.396,0.432,0.373,0.34,0.231,0.405,0.37,0.482,0.385,0.367,0.437,0.285,0.542,1.0,1.0,0.741,0.664,0.419,0.408,0.403,0.394,0.364,0.348,0.301,0.277,0.276,0.275,0.271,0.27,0.262,0.256,0.251,0.246]
|
COD
|
2200361
|
C16H8N4NiS4
|
data_[Ni2H16C32S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6528]
_cell_length_b [5.7251]
_cell_length_c [20.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH8C16(SN)4]
_chemical_formula_sum '[Ni2 H16 C32 S8 N8]'
_cell_volume [798.4591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0063 0.0441 0.2064 1.0
H H2 4 0.2536 0.1934 0.7614 1.0
H H3 4 0.3534 0.1901 0.1373 1.0
H H4 4 0.4185 0.6180 0.7044 1.0
C C5 4 0.0413 0.0721 0.4084 1.0
C C6 4 0.1237 0.5746 0.3077 1.0
C C7 4 0.1591 0.7358 0.8484 1.0
C C8 4 0.2444 0.1180 0.4318 1.0
C C9 4 0.2792 0.0675 0.7883 1.0
C C10 4 0.3592 0.6975 0.8688 1.0
C C11 4 0.4769 0.0224 0.8091 1.0
C C12 4 0.4840 0.1607 0.1510 1.0
S S13 4 0.1479 0.7482 0.5639 1.0
S S14 4 0.2901 0.1616 0.9844 1.0
N N15 4 0.0027 0.5991 0.8687 1.0
N N16 4 0.3919 0.5131 0.9099 1.0
]
|
[0.279,0.196,0.666,0.268,0.24,0.397,0.094,0.522,0.296,0.572,0.321,0.452,0.462,0.609,0.735,0.79,0.666,0.573,0.754,0.688,1.0,0.747,0.5,0.458,0.394,0.386,0.381,0.365,0.359,0.354,0.339,0.281,0.269,0.266,0.243,0.232,0.23,0.217,0.211,0.207]
|
COD
|
2220047
|
C38H27B2CoF8N7
|
data_[Co4B8H108C152N28F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [18.0443]
_cell_length_b [9.3623]
_cell_length_c [23.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoB2H27C38N7F8]
_chemical_formula_sum '[Co4 B8 H108 C152 N28 F32]'
_cell_volume [3558.5999]
_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 0.2439 0.5497 0.9723 1.0
B B1 4 0.1994 0.0004 0.1077 1.0
B B2 4 0.3435 0.0025 0.8510 1.0
H H3 4 0.0080 0.0718 0.8685 1.0
H H4 4 0.0138 0.6141 0.4659 1.0
H H5 4 0.0912 0.2180 0.5726 1.0
H H6 4 0.1003 0.7387 0.6258 1.0
H H7 4 0.1179 0.7299 0.2482 1.0
H H8 4 0.1230 0.7213 0.8440 1.0
H H9 4 0.1309 0.1390 0.7323 1.0
H H10 4 0.1346 0.5409 0.1073 1.0
H H11 4 0.1424 0.0400 0.8843 1.0
H H12 4 0.1484 0.6739 0.4852 1.0
H H13 4 0.1680 0.2205 0.2198 1.0
H H14 4 0.1911 0.2360 0.7894 1.0
H H15 4 0.2169 0.6739 0.7250 1.0
H H16 4 0.2411 0.2215 0.9288 1.0
H H17 4 0.2448 0.1884 0.5701 1.0
H H18 4 0.2980 0.2099 0.6792 1.0
H H19 4 0.2981 0.6428 0.4452 1.0
H H20 4 0.3476 0.5154 0.7604 1.0
H H21 4 0.3754 0.0269 0.7450 1.0
H H22 4 0.3767 0.0507 0.0025 1.0
H H23 4 0.4120 0.1343 0.5568 1.0
H H24 4 0.4371 0.0486 0.1120 1.0
H H25 4 0.4399 0.7215 0.2574 1.0
H H26 4 0.4472 0.1258 0.3351 1.0
H H27 4 0.4612 0.5833 0.7118 1.0
H H28 4 0.4839 0.7474 0.9572 1.0
H H29 4 0.4860 0.7307 0.0535 1.0
C C30 4 0.0192 0.0541 0.5763 1.0
C C31 4 0.0241 0.2222 0.3990 1.0
C C32 4 0.0252 0.7066 0.4580 1.0
C C33 4 0.0371 0.1939 0.5647 1.0
C C34 4 0.0470 0.1457 0.8847 1.0
C C35 4 0.0595 0.6899 0.1111 1.0
C C36 4 0.0643 0.5255 0.9363 1.0
C C37 4 0.0758 0.1856 0.2405 1.0
C C38 4 0.0799 0.5585 0.0997 1.0
C C39 4 0.0859 0.1148 0.4236 1.0
C C40 4 0.1064 0.7432 0.4695 1.0
C C41 4 0.1269 0.1264 0.8948 1.0
C C42 4 0.1474 0.2357 0.7459 1.0
C C43 4 0.1606 0.7124 0.7777 1.0
C C44 4 0.1647 0.6839 0.8359 1.0
C C45 4 0.1860 0.2373 0.9210 1.0
C C46 4 0.2194 0.6556 0.7640 1.0
C C47 4 0.2753 0.1131 0.5963 1.0
C C48 4 0.2840 0.5685 0.8093 1.0
C C49 4 0.2842 0.5478 0.8671 1.0
C C50 4 0.3078 0.1271 0.6623 1.0
C C51 4 0.3226 0.6450 0.4893 1.0
C C52 4 0.3336 0.6130 0.1095 1.0
C C53 4 0.3464 0.7377 0.0808 1.0
C C54 4 0.3477 0.5016 0.7988 1.0
C C55 4 0.3508 0.0368 0.4164 1.0
C C56 4 0.3536 0.0184 0.7013 1.0
C C57 4 0.3681 0.6062 0.1756 1.0
C C58 4 0.3697 0.5276 0.5234 1.0
C C59 4 0.3949 0.6480 0.6191 1.0
C C60 4 0.4056 0.5292 0.5884 1.0
C C61 4 0.4077 0.0811 0.3436 1.0
C C62 4 0.4113 0.1261 0.5179 1.0
C C63 4 0.4116 0.1013 0.4041 1.0
C C64 4 0.4169 0.7253 0.2135 1.0
C C65 4 0.4294 0.6586 0.6863 1.0
C C66 4 0.4734 0.1836 0.4530 1.0
C C67 4 0.4743 0.1949 0.5099 1.0
N N68 4 0.0200 0.1217 0.2369 1.0
N N69 4 0.1255 0.6259 0.9586 1.0
N N70 4 0.1663 0.1362 0.4352 1.0
N N71 4 0.2256 0.6052 0.8805 1.0
N N72 4 0.2870 0.5047 0.0702 1.0
N N73 4 0.3110 0.7398 0.0166 1.0
N N74 4 0.3503 0.0494 0.4724 1.0
F F75 4 0.1528 0.0379 0.1354 1.0
F F76 4 0.1700 0.0571 0.0491 1.0
F F77 4 0.2120 0.6448 0.6098 1.0
F F78 4 0.2745 0.5154 0.2859 1.0
F F79 4 0.2804 0.0630 0.1453 1.0
F F80 4 0.3064 0.0742 0.8805 1.0
F F81 4 0.3675 0.6297 0.3727 1.0
F F82 4 0.4001 0.0845 0.8444 1.0
]
|
[0.257,0.283,0.093,0.463,0.461,0.436,0.446,0.296,0.231,0.27,0.278,0.326,0.114,0.348,0.348,0.671,0.236,0.361,0.942,0.578,1.0,0.489,0.486,0.452,0.436,0.428,0.423,0.42,0.413,0.397,0.345,0.329,0.275,0.268,0.266,0.261,0.244,0.234,0.233,0.225]
|
COD
|
2213724
|
C31H38CeF3N2O3S
|
data_[Ce4H152C124S4N8O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1620]
_cell_length_b [15.3770]
_cell_length_c [20.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeH38C31SN2(OF)3]
_chemical_formula_sum '[Ce4 H152 C124 S4 N8 O12 F12]'
_cell_volume [3016.5229]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2100 0.7470 0.4724 1.0
H H1 4 0.0198 0.5017 0.4299 1.0
H H2 4 0.0211 0.7102 0.2191 1.0
H H3 4 0.0229 0.7021 0.5491 1.0
H H4 4 0.0341 0.0737 0.8185 1.0
H H5 4 0.0670 0.5348 0.9447 1.0
H H6 4 0.0854 0.6276 0.2108 1.0
H H7 4 0.1118 0.5560 0.5104 1.0
H H8 4 0.1138 0.0645 0.2448 1.0
H H9 4 0.1161 0.0999 0.1732 1.0
H H10 4 0.1190 0.1639 0.2340 1.0
H H11 4 0.1190 0.6584 0.7951 1.0
H H12 4 0.1355 0.0107 0.4089 1.0
H H13 4 0.1654 0.6177 0.0972 1.0
H H14 4 0.1690 0.0273 0.9974 1.0
H H15 4 0.1701 0.7126 0.2465 1.0
H H16 4 0.1708 0.0398 0.4937 1.0
H H17 4 0.1836 0.2084 0.9704 1.0
H H18 4 0.2405 0.0336 0.8427 1.0
H H19 4 0.2617 0.5385 0.1414 1.0
H H20 4 0.2686 0.5307 0.8733 1.0
H H21 4 0.2901 0.0871 0.7525 1.0
H H22 4 0.3109 0.6310 0.1786 1.0
H H23 4 0.3334 0.1532 0.6792 1.0
H H24 4 0.3452 0.6133 0.8769 1.0
H H25 4 0.3500 0.1464 0.4146 1.0
H H26 4 0.3677 0.2202 0.5880 1.0
H H27 4 0.3847 0.1732 0.2846 1.0
H H28 4 0.3977 0.2419 0.4225 1.0
H H29 4 0.3982 0.5449 0.5761 1.0
H H30 4 0.4018 0.7136 0.3739 1.0
H H31 4 0.4114 0.6159 0.3586 1.0
H H32 4 0.4271 0.5323 0.9293 1.0
H H33 4 0.4409 0.1903 0.5011 1.0
H H34 4 0.4570 0.2379 0.8207 1.0
H H35 4 0.4648 0.5157 0.5335 1.0
H H36 4 0.4835 0.6104 0.5652 1.0
H H37 4 0.4932 0.6515 0.4485 1.0
H H38 4 0.4962 0.7003 0.2192 1.0
C C39 4 0.0355 0.6437 0.7858 1.0
C C40 4 0.0508 0.2314 0.9983 1.0
C C41 4 0.0557 0.0924 0.7821 1.0
C C42 4 0.0705 0.6134 0.3502 1.0
C C43 4 0.0811 0.1100 0.2046 1.0
C C44 4 0.1027 0.6777 0.2434 1.0
C C45 4 0.1091 0.1530 0.6758 1.0
C C46 4 0.1103 0.5212 0.4707 1.0
C C47 4 0.1348 0.1908 0.6180 1.0
C C48 4 0.1486 0.5084 0.9583 1.0
C C49 4 0.1541 0.6501 0.3298 1.0
C C50 4 0.1588 0.5745 0.4297 1.0
C C51 4 0.1741 0.2348 0.0096 1.0
C C52 4 0.1766 0.0696 0.7964 1.0
C C53 4 0.2056 0.1011 0.7431 1.0
C C54 4 0.2574 0.5982 0.1287 1.0
C C55 4 0.2613 0.1843 0.6323 1.0
C C56 4 0.2625 0.5733 0.0013 1.0
C C57 4 0.2814 0.2227 0.5781 1.0
C C58 4 0.2922 0.6369 0.3963 1.0
C C59 4 0.2963 0.5891 0.4587 1.0
C C60 4 0.3130 0.6115 0.0787 1.0
C C61 4 0.3471 0.5659 0.9080 1.0
C C62 4 0.3483 0.6004 0.9792 1.0
C C63 4 0.3771 0.5382 0.7135 1.0
C C64 4 0.4104 0.6562 0.3940 1.0
C C65 4 0.4222 0.5626 0.5411 1.0
C C66 4 0.4230 0.1865 0.4482 1.0
C C67 4 0.4305 0.6612 0.1045 1.0
C C68 4 0.4510 0.6546 0.0422 1.0
C C69 4 0.4691 0.2030 0.3127 1.0
S S70 4 0.2892 0.6434 0.6848 1.0
N N71 4 0.0119 0.6736 0.8394 1.0
N N72 4 0.0287 0.2325 0.5503 1.0
O O73 4 0.1628 0.6232 0.6720 1.0
O O74 4 0.2734 0.6686 0.6088 1.0
O O75 4 0.3847 0.6959 0.7561 1.0
F F76 4 0.3027 0.0242 0.1591 1.0
F F77 4 0.4067 0.5124 0.7862 1.0
F F78 4 0.4941 0.5429 0.7222 1.0
]
|
[0.351,0.162,0.499,0.119,0.441,0.201,0.327,0.985,0.515,0.317,0.414,0.733,0.12,0.785,0.804,0.574,0.868,0.514,0.995,0.991,1.0,0.981,0.967,0.959,0.895,0.833,0.791,0.786,0.772,0.731,0.72,0.711,0.706,0.705,0.705,0.694,0.68,0.679,0.674,0.672]
|
COD
|
2229002
|
C16H12N2O2S
|
data_[H144C192S12N24O24]
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 [Pna2_1]
_cell_length_a [19.8191]
_cell_length_b [6.2487]
_cell_length_c [33.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H12C16S(NO)2]
_chemical_formula_sum '[H144 C192 S12 N24 O24]'
_cell_volume [4204.1190]
_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 0.0135 0.4056 0.2174 1.0
H H1 4 0.0164 0.4795 0.9148 1.0
H H2 4 0.0179 0.4994 0.1506 1.0
H H3 4 0.0196 0.0923 0.5311 1.0
H H4 4 0.0231 0.1893 0.7901 1.0
H H5 4 0.0310 0.0003 0.4654 1.0
H H6 4 0.0397 0.9657 0.3375 1.0
H H7 4 0.0404 0.6921 0.6053 1.0
H H8 4 0.0428 0.4798 0.9848 1.0
H H9 4 0.0430 0.8244 0.4014 1.0
H H10 4 0.0457 0.8866 0.7369 1.0
H H11 4 0.0654 0.4553 0.0545 1.0
H H12 4 0.0735 0.3849 0.5564 1.0
H H13 4 0.0854 0.9638 0.1291 1.0
H H14 4 0.0887 0.9485 0.1988 1.0
H H15 4 0.0968 0.7579 0.8944 1.0
H H16 4 0.0986 0.4477 0.2785 1.0
H H17 4 0.0990 0.1920 0.4252 1.0
H H18 4 0.1006 0.2044 0.9486 1.0
H H19 4 0.1011 0.4746 0.7698 1.0
H H20 4 0.1041 0.4728 0.3465 1.0
H H21 4 0.1158 0.9988 0.5906 1.0
H H22 4 0.1208 0.1922 0.7205 1.0
H H23 4 0.1508 0.6918 0.5460 1.0
H H24 4 0.1533 0.1341 0.2503 1.0
H H25 4 0.1535 0.6864 0.0977 1.0
H H26 4 0.1739 0.8596 0.9577 1.0
H H27 4 0.1794 0.5006 0.4161 1.0
H H28 4 0.1861 0.7188 0.7574 1.0
H H29 4 0.2057 0.0528 0.8022 1.0
H H30 4 0.2194 0.5598 0.6337 1.0
H H31 4 0.2278 0.3432 0.1171 1.0
H H32 4 0.2286 0.2748 0.5995 1.0
H H33 4 0.2320 0.5729 0.9679 1.0
H H34 4 0.2388 0.8180 0.2792 1.0
H H35 4 0.2435 0.2649 0.9133 1.0
C C36 4 0.0074 0.6185 0.6585 1.0
C C37 4 0.0096 0.6759 0.6989 1.0
C C38 4 0.0149 0.8436 0.3434 1.0
C C39 4 0.0173 0.7589 0.3819 1.0
C C40 4 0.0187 0.4201 0.8897 1.0
C C41 4 0.0224 0.2478 0.8153 1.0
C C42 4 0.0413 0.7324 0.6316 1.0
C C43 4 0.0452 0.8491 0.7104 1.0
C C44 4 0.0470 0.1750 0.5148 1.0
C C45 4 0.0541 0.1183 0.4752 1.0
C C46 4 0.0590 0.5179 0.8616 1.0
C C47 4 0.0607 0.4334 0.8236 1.0
C C48 4 0.0695 0.3749 0.9964 1.0
C C49 4 0.0788 0.9164 0.6437 1.0
C C50 4 0.0790 0.3478 0.5301 1.0
C C51 4 0.0807 0.9708 0.6840 1.0
C C52 4 0.0816 0.3592 0.0359 1.0
C C53 4 0.0939 0.2328 0.4514 1.0
C C54 4 0.0979 0.6999 0.8692 1.0
C C55 4 0.1002 0.5317 0.7951 1.0
C C56 4 0.1020 0.2149 0.9760 1.0
C C57 4 0.1095 0.8610 0.1431 1.0
C C58 4 0.1105 0.8520 0.1823 1.0
C C59 4 0.1162 0.0365 0.6171 1.0
C C60 4 0.1197 0.1525 0.6941 1.0
C C61 4 0.1208 0.4700 0.5052 1.0
C C62 4 0.1214 0.3474 0.2938 1.0
C C63 4 0.1250 0.3649 0.3320 1.0
C C64 4 0.1280 0.4142 0.4655 1.0
C C65 4 0.1365 0.0730 0.9990 1.0
C C66 4 0.1377 0.7105 0.8032 1.0
C C67 4 0.1377 0.7970 0.8415 1.0
C C68 4 0.1482 0.7003 0.1248 1.0
C C69 4 0.1534 0.2074 0.6287 1.0
C C70 4 0.1535 0.1707 0.2768 1.0
C C71 4 0.1551 0.2713 0.6688 1.0
C C72 4 0.1555 0.6543 0.5197 1.0
C C73 4 0.1721 0.5405 0.4421 1.0
C C74 4 0.1729 0.8905 0.9845 1.0
C C75 4 0.1772 0.5665 0.1522 1.0
C C76 4 0.1775 0.9907 0.8544 1.0
C C77 4 0.1862 0.0582 0.3073 1.0
C C78 4 0.1917 0.4599 0.6852 1.0
C C79 4 0.1955 0.7777 0.4957 1.0
C C80 4 0.2039 0.7167 0.4561 1.0
C C81 4 0.2184 0.3795 0.1431 1.0
C C82 4 0.2277 0.9641 0.5149 1.0
C C83 4 0.2286 0.8714 0.3041 1.0
S S84 4 0.1303 0.1406 0.0468 1.0
S S85 4 0.1572 0.6402 0.1981 1.0
S S86 4 0.1722 0.1672 0.3522 1.0
N N87 4 0.2041 0.7714 0.0092 1.0
N N88 4 0.2091 0.0966 0.8261 1.0
N N89 4 0.2223 0.5878 0.6585 1.0
N N90 4 0.2358 0.5966 0.9927 1.0
N N91 4 0.2415 0.2660 0.1715 1.0
N N92 4 0.2476 0.2774 0.8344 1.0
O O93 4 0.1754 0.8078 0.7740 1.0
O O94 4 0.1821 0.0390 0.8893 1.0
O O95 4 0.1899 0.3209 0.6005 1.0
O O96 4 0.1929 0.4981 0.7202 1.0
O O97 4 0.2192 0.0000 0.5506 1.0
O O98 4 0.2452 0.8363 0.4324 1.0
]
|
[0.174,0.666,0.666,0.671,0.671,0.858,0.858,0.85,0.85,0.848,0.848,0.267,0.267,0.494,0.494,0.657,0.66,0.66,0.662,0.762,1.0,0.601,0.593,0.241,0.237,0.222,0.221,0.217,0.216,0.183,0.181,0.129,0.12,0.11,0.109,0.105,0.1,0.099,0.099,0.097]
|
COD
|
2228690
|
C13H16ClNO
|
data_[H32C26N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9041]
_cell_length_b [8.4887]
_cell_length_c [10.6463]
_cell_angle_alpha [76.4230]
_cell_angle_beta [86.9550]
_cell_angle_gamma [89.9690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C13NClO]
_chemical_formula_sum '[H32 C26 N2 Cl2 O2]'
_cell_volume [605.6079]
_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 0.0257 0.8648 0.8581 1.0
H H1 2 0.1111 0.6030 0.9672 0.5
H H2 2 0.1365 0.2019 0.3654 1.0
H H3 2 0.1485 0.9347 0.9563 1.0
H H4 2 0.1605 0.4711 0.2977 1.0
H H5 2 0.1734 0.7598 0.2940 1.0
H H6 2 0.1817 0.2138 0.8936 1.0
H H7 2 0.2030 0.9691 0.6101 1.0
H H8 2 0.2165 0.4614 0.7403 1.0
H H9 2 0.2548 0.6620 0.0605 0.5
H H10 2 0.2923 0.8797 0.3582 1.0
H H11 2 0.3065 0.7507 0.7859 1.0
H H12 2 0.3311 0.5434 0.9725 0.5
H H13 2 0.3686 0.1912 0.3739 1.0
H H14 2 0.3925 0.4604 0.3057 1.0
H H15 2 0.4042 0.7460 0.2992 1.0
H H16 2 0.4042 0.2483 0.0991 0.5
H H17 2 0.4614 0.0621 0.1484 0.5
H H18 2 0.4834 0.8433 0.9977 0.5
C C19 2 0.1537 0.9102 0.8698 1.0
C C20 2 0.1872 0.0670 0.7685 1.0
C C21 2 0.1927 0.2141 0.8042 1.0
C C22 2 0.2056 0.0682 0.6369 1.0
C C23 2 0.2137 0.3621 0.7138 1.0
C C24 2 0.2275 0.2132 0.5459 1.0
C C25 2 0.2304 0.3596 0.5839 1.0
C C26 2 0.2450 0.6341 0.9768 0.5
C C27 2 0.2505 0.2437 0.4007 1.0
C C28 2 0.2613 0.6503 0.4746 1.0
C C29 2 0.2670 0.4283 0.3544 1.0
C C30 2 0.2848 0.7693 0.3452 1.0
C C31 2 0.3060 0.7820 0.8669 1.0
C C32 2 0.4978 0.8332 0.9079 0.5
N N33 2 0.2533 0.4905 0.4734 1.0
Cl Cl34 2 0.2300 0.5952 0.9788 0.5
Cl Cl35 2 0.4591 0.1512 0.1073 0.5
O O36 2 0.2493 0.6951 0.5762 1.0
]
|
[0.287,0.298,0.2,0.48,0.284,0.31,0.38,0.176,0.59,0.309,0.281,0.321,0.344,0.535,0.602,0.583,0.47,0.613,0.376,0.653,1.0,0.628,0.364,0.278,0.277,0.219,0.213,0.188,0.183,0.183,0.172,0.164,0.153,0.151,0.139,0.129,0.12,0.114,0.114,0.112]
|
COD
|
2228152
|
C18H16F2N4O4
|
data_[H64C72N16O16F8]
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 [9.4015]
_cell_length_b [12.1380]
_cell_length_c [16.2700]
_cell_angle_alpha [77.3450]
_cell_angle_beta [88.0400]
_cell_angle_gamma [87.3760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9N2O2F]
_chemical_formula_sum '[H64 C72 N16 O16 F8]'
_cell_volume [1809.0977]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0182 0.0360 0.8443 1.0
H H1 2 0.0194 0.5624 0.1344 1.0
H H2 2 0.0225 0.8195 0.7675 1.0
H H3 2 0.0583 0.3315 0.6383 1.0
H H4 2 0.0621 0.3704 0.5398 1.0
H H5 2 0.0657 0.6983 0.4141 1.0
H H6 2 0.0892 0.6317 0.6054 1.0
H H7 2 0.1224 0.2458 0.1167 1.0
H H8 2 0.1295 0.5043 0.7514 1.0
H H9 2 0.1425 0.7018 0.2742 1.0
H H10 2 0.1593 0.0144 0.7310 1.0
H H11 2 0.1679 0.6232 0.0198 1.0
H H12 2 0.1817 0.2933 0.8234 1.0
H H13 2 0.2111 0.9616 0.6039 1.0
H H14 2 0.2725 0.2023 0.4665 1.0
H H15 2 0.2774 0.2209 0.3680 1.0
H H16 2 0.3060 0.1291 0.9902 1.0
H H17 2 0.3128 0.6930 0.1696 1.0
H H18 2 0.3232 0.9056 0.6711 1.0
H H19 2 0.3400 0.9132 0.3631 1.0
H H20 2 0.3563 0.3573 0.7228 1.0
H H21 2 0.3612 0.9206 0.5749 1.0
H H22 2 0.3664 0.8761 0.2248 1.0
H H23 2 0.3985 0.2663 0.4141 1.0
H H24 2 0.4060 0.7999 0.9069 1.0
H H25 2 0.4068 0.3711 0.2825 1.0
H H26 2 0.4118 0.4108 0.5616 1.0
H H27 2 0.4254 0.2054 0.1985 1.0
H H28 2 0.4315 0.6203 0.4636 1.0
H H29 2 0.4638 0.1305 0.8800 1.0
H H30 2 0.4673 0.6024 0.3725 1.0
H H31 2 0.4881 0.5502 0.8459 1.0
C C32 2 0.0015 0.3576 0.5894 1.0
C C33 2 0.0116 0.4850 0.1545 1.0
C C34 2 0.0134 0.7422 0.7873 1.0
C C35 2 0.0320 0.8468 0.0993 1.0
C C36 2 0.0736 0.2964 0.1441 1.0
C C37 2 0.0769 0.5548 0.7772 1.0
C C38 2 0.0870 0.6681 0.7476 1.0
C C39 2 0.0877 0.4110 0.1161 1.0
C C40 2 0.1419 0.9196 0.0499 1.0
C C41 2 0.1504 0.1483 0.7863 1.0
C C42 2 0.1716 0.5436 0.3401 1.0
C C43 2 0.1793 0.6652 0.6132 1.0
C C44 2 0.1958 0.6349 0.2758 1.0
C C45 2 0.1994 0.0835 0.7296 1.0
C C46 2 0.2112 0.2503 0.7847 1.0
C C47 2 0.2133 0.5585 0.0080 1.0
C C48 2 0.2515 0.4430 0.3424 1.0
C C49 2 0.2545 0.9614 0.3473 1.0
C C50 2 0.2663 0.0584 0.0018 1.0
C C51 2 0.2979 0.6301 0.2128 1.0
C C52 2 0.2985 0.2533 0.4148 1.0
C C53 2 0.3058 0.1200 0.6716 1.0
C C54 2 0.3106 0.9536 0.6163 1.0
C C55 2 0.3170 0.2879 0.7246 1.0
C C56 2 0.3447 0.4462 0.9575 1.0
C C57 2 0.3531 0.4378 0.2807 1.0
C C58 2 0.3648 0.2252 0.6680 1.0
C C59 2 0.3770 0.5310 0.2151 1.0
C C60 2 0.3829 0.0410 0.2230 1.0
C C61 2 0.4136 0.9409 0.1990 1.0
C C62 2 0.4162 0.9670 0.9018 1.0
C C63 2 0.4491 0.1375 0.1830 1.0
C C64 2 0.4504 0.8654 0.8797 1.0
C C65 2 0.4546 0.4004 0.9050 1.0
C C66 2 0.4854 0.0629 0.8635 1.0
C C67 2 0.4982 0.3698 0.5813 1.0
N N68 2 0.0411 0.1037 0.8446 1.0
N N69 2 0.1612 0.0278 0.0562 1.0
N N70 2 0.1844 0.4522 0.0477 1.0
N N71 2 0.2274 0.8819 0.9958 1.0
N N72 2 0.2702 0.3783 0.0152 1.0
N N73 2 0.3083 0.9723 0.9650 1.0
N N74 2 0.3146 0.5582 0.9503 1.0
N N75 2 0.4831 0.5181 0.1539 1.0
O O76 2 0.0126 0.7526 0.0886 1.0
O O77 2 0.0726 0.5401 0.4045 1.0
O O78 2 0.1729 0.7142 0.6783 1.0
O O79 2 0.2205 0.3569 0.4087 1.0
O O80 2 0.2832 0.0528 0.2861 1.0
O O81 2 0.3643 0.0617 0.6150 1.0
O O82 2 0.4711 0.2540 0.6085 1.0
O O83 2 0.4840 0.2996 0.9156 1.0
F F84 2 0.1523 0.9051 0.3218 1.0
F F85 2 0.1983 0.9987 0.4117 1.0
F F86 2 0.2201 0.7383 0.5456 1.0
F F87 2 0.2892 0.5882 0.6241 1.0
]
|
[0.278,0.298,0.323,0.208,0.305,0.22,0.276,0.164,0.166,0.35,0.309,0.186,0.229,0.24,0.314,0.406,0.499,0.234,0.566,0.312,1.0,0.56,0.448,0.417,0.409,0.405,0.279,0.161,0.129,0.118,0.104,0.095,0.094,0.094,0.093,0.087,0.08,0.077,0.071,0.066]
|
COD
|
2019804
|
C8H11Cl2LiO6
|
data_[Li4H44C32Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8705]
_cell_length_b [4.9984]
_cell_length_c [31.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH11C8(ClO3)2]
_chemical_formula_sum '[Li4 H44 C32 Cl8 O24]'
_cell_volume [1217.0251]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0220 0.6484 0.7781 1.0
H H1 4 0.0527 0.0975 0.4404 1.0
H H2 4 0.1492 0.2210 0.1722 1.0
H H3 4 0.1539 0.1582 0.8889 1.0
H H4 4 0.1590 0.7330 0.1570 1.0
H H5 4 0.2535 0.1150 0.6995 1.0
H H6 4 0.2611 0.6410 0.6351 1.0
H H7 4 0.2903 0.5881 0.3560 1.0
H H8 4 0.4234 0.5380 0.7824 1.0
H H9 4 0.4252 0.5842 0.3257 1.0
H H10 4 0.4897 0.7130 0.7567 1.0
H H11 4 0.5000 0.1661 0.0327 1.0
C C12 4 0.1643 0.0595 0.4353 1.0
C C13 4 0.2132 0.1652 0.8036 1.0
C C14 4 0.2249 0.2046 0.4047 1.0
C C15 4 0.2668 0.6391 0.9581 1.0
C C16 4 0.3503 0.0299 0.8392 1.0
C C17 4 0.3872 0.1520 0.3971 1.0
C C18 4 0.4295 0.6965 0.9513 1.0
C C19 4 0.4885 0.5509 0.9207 1.0
Cl Cl20 4 0.1905 0.6752 0.4960 1.0
Cl Cl21 4 0.3099 0.1291 0.5891 1.0
O O22 4 0.1054 0.0124 0.7795 1.0
O O23 4 0.1464 0.1305 0.6857 1.0
O O24 4 0.1750 0.6141 0.6462 1.0
O O25 4 0.2182 0.0867 0.2997 1.0
O O26 4 0.4592 0.2132 0.8681 1.0
O O27 4 0.4931 0.0636 0.7301 1.0
]
|
[0.299,0.256,0.445,0.324,0.621,0.42,0.283,0.478,0.404,0.732,0.613,0.321,0.324,0.348,0.722,0.407,0.32,0.846,0.228,0.687,1.0,0.849,0.809,0.586,0.563,0.556,0.548,0.479,0.383,0.356,0.344,0.336,0.335,0.332,0.32,0.306,0.305,0.29,0.288,0.287]
|
COD
|
2218001
|
C30H34N12NiO4S2
|
data_[Ni2H68C60S4N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2483]
_cell_length_b [9.8529]
_cell_length_c [19.6365]
_cell_angle_alpha [84.6960]
_cell_angle_beta [88.3800]
_cell_angle_gamma [80.1570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH34C30S2(N3O)4]
_chemical_formula_sum '[Ni2 H68 C60 S4 N24 O8]'
_cell_volume [1755.2989]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0808 0.0345 0.2886 1.0
H H1 2 0.0118 0.3777 0.2766 1.0
H H2 2 0.0132 0.1426 0.9924 0.247
H H3 2 0.0270 0.3748 0.9576 1.0
H H4 2 0.0349 0.4516 0.6382 1.0
H H5 2 0.0629 0.7789 0.8455 1.0
H H6 2 0.0674 0.9135 0.1394 1.0
H H7 2 0.0943 0.6960 0.2832 1.0
H H8 2 0.0984 0.6565 0.5187 1.0
H H9 2 0.1016 0.5273 0.1855 1.0
H H10 2 0.1088 0.2165 0.4228 1.0
H H11 2 0.1209 0.0723 0.5843 1.0
H H12 2 0.1657 0.2993 0.5583 1.0
H H13 2 0.1976 0.5421 0.9192 1.0
H H14 2 0.2242 0.8404 0.4196 1.0
H H15 2 0.2302 0.0813 0.7487 1.0
H H16 2 0.2480 0.8292 0.6684 1.0
H H17 2 0.2484 0.3778 0.7267 0.226
H H18 2 0.2596 0.7695 0.0860 1.0
H H19 2 0.2682 0.8107 0.9068 1.0
H H20 2 0.2685 0.5359 0.3865 1.0
H H21 2 0.2786 0.3799 0.1217 1.0
H H22 2 0.2974 0.1461 0.1673 1.0
H H23 2 0.3145 0.6887 0.5772 1.0
H H24 2 0.3661 0.4849 0.9174 1.0
H H25 2 0.3670 0.0318 0.0226 0.753
H H26 2 0.3772 0.0002 0.8507 1.0
H H27 2 0.3837 0.5938 0.4273 1.0
H H28 2 0.3888 0.3694 0.6339 1.0
H H29 2 0.3888 0.3698 0.2889 1.0
H H30 2 0.4042 0.1278 0.3192 1.0
H H31 2 0.4064 0.8440 0.2585 1.0
H H32 2 0.4254 0.9851 0.5928 1.0
H H33 2 0.4352 0.6252 0.7985 0.774
H H34 2 0.4549 0.2448 0.9920 1.0
H H35 2 0.4575 0.8376 0.4668 1.0
H H36 2 0.4730 0.7206 0.1571 1.0
C C37 2 0.3240 0.4290 0.7164 0.226
C C38 2 0.0107 0.2222 0.4117 1.0
C C39 2 0.0344 0.7253 0.3197 1.0
C C40 2 0.0367 0.3572 0.6370 1.0
C C41 2 0.0807 0.3490 0.2432 1.0
C C42 2 0.0829 0.1481 0.6081 1.0
C C43 2 0.0980 0.1816 0.9903 0.247
C C44 2 0.1030 0.7072 0.5560 1.0
C C45 2 0.1119 0.3137 0.9705 1.0
C C46 2 0.1230 0.8441 0.8334 1.0
C C47 2 0.1304 0.4321 0.1932 1.0
C C48 2 0.1604 0.8811 0.1571 1.0
C C49 2 0.1837 0.8033 0.6384 1.0
C C50 2 0.2145 0.0096 0.7808 1.0
C C51 2 0.2370 0.2218 0.1839 1.0
C C52 2 0.2493 0.3502 0.9682 1.0
C C53 2 0.2791 0.4927 0.9465 1.0
C C54 2 0.2901 0.8989 0.4050 1.0
C C55 2 0.2965 0.9652 0.8370 1.0
C C56 2 0.3015 0.5780 0.0049 1.0
C C57 2 0.3090 0.1157 0.0081 0.753
C C58 2 0.3453 0.8428 0.2218 1.0
C C59 2 0.3563 0.2371 0.9900 1.0
C C60 2 0.3677 0.5152 0.4039 1.0
C C61 2 0.3770 0.3911 0.4563 1.0
C C62 2 0.3830 0.7747 0.1658 1.0
C C63 2 0.3881 0.0551 0.3506 1.0
C C64 2 0.4131 0.4287 0.6643 1.0
C C65 2 0.4398 0.5770 0.7597 0.774
C C66 2 0.4628 0.4227 0.2898 1.0
C C67 2 0.4714 0.5027 0.3442 1.0
C C68 2 0.4831 0.9931 0.3990 1.0
S S69 2 0.1132 0.1476 0.9989 0.753
S S70 2 0.2812 0.0985 0.0115 0.247
S S71 2 0.3174 0.4661 0.7385 0.774
S S72 2 0.3871 0.5542 0.7623 0.226
N N73 2 0.0046 0.8584 0.3380 1.0
N N74 2 0.0399 0.8411 0.6409 1.0
N N75 2 0.1042 0.9323 0.7783 1.0
N N76 2 0.1108 0.2744 0.5916 1.0
N N77 2 0.1481 0.2139 0.2372 1.0
N N78 2 0.2033 0.9101 0.2164 1.0
N N79 2 0.2259 0.7234 0.5877 1.0
N N80 2 0.2293 0.3524 0.1564 1.0
N N81 2 0.2373 0.8589 0.8697 1.0
N N82 2 0.2652 0.9961 0.3541 1.0
N N83 2 0.2657 0.8000 0.1253 1.0
N N84 2 0.4206 0.8938 0.4332 1.0
O O85 2 0.2638 0.3833 0.4903 1.0
O O86 2 0.2792 0.7082 0.9927 1.0
O O87 2 0.3444 0.5178 0.0609 1.0
O O88 2 0.4968 0.3118 0.4641 1.0
]
|
[0.251,0.252,0.245,0.247,0.309,0.33,0.493,0.301,0.414,0.458,0.281,0.252,0.44,0.236,0.28,0.499,0.359,0.477,0.175,0.334,1.0,0.999,0.79,0.458,0.447,0.41,0.404,0.389,0.376,0.353,0.341,0.34,0.339,0.323,0.313,0.303,0.3,0.288,0.283,0.268]
|
COD
|
2232287
|
C31H24Fe2O6P2S2
|
data_[Fe8P8H96C124S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8650]
_cell_length_b [15.3980]
_cell_length_c [18.5210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P2H24C31(SO3)2]
_chemical_formula_sum '[Fe8 P8 H96 C124 S8 O24]'
_cell_volume [3054.1215]
_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 0.0698 0.5588 0.8314 1.0
Fe Fe1 4 0.1546 0.6743 0.7881 1.0
P P2 4 0.3152 0.7436 0.8123 1.0
P P3 4 0.4161 0.6633 0.7770 1.0
H H4 4 0.0443 0.5272 0.4260 1.0
H H5 4 0.0480 0.6769 0.4483 1.0
H H6 4 0.0666 0.5483 0.0604 1.0
H H7 4 0.0998 0.6721 0.1462 1.0
H H8 4 0.1812 0.2296 0.0957 1.0
H H9 4 0.1973 0.0612 0.0498 1.0
H H10 4 0.2048 0.7381 0.5934 1.0
H H11 4 0.2307 0.0462 0.6137 1.0
H H12 4 0.2486 0.1403 0.2223 1.0
H H13 4 0.2714 0.2411 0.8774 1.0
H H14 4 0.3152 0.0636 0.3979 1.0
H H15 4 0.3231 0.6324 0.4260 1.0
H H16 4 0.3250 0.1897 0.5980 1.0
H H17 4 0.3270 0.1284 0.8269 1.0
H H18 4 0.3502 0.0013 0.1968 1.0
H H19 4 0.3838 0.0031 0.3724 1.0
H H20 4 0.3916 0.5200 0.0182 1.0
H H21 4 0.3949 0.7140 0.1451 1.0
H H22 4 0.4166 0.2004 0.5271 1.0
H H23 4 0.4302 0.0163 0.7535 1.0
H H24 4 0.4415 0.5881 0.9833 1.0
H H25 4 0.4603 0.1338 0.3515 1.0
H H26 4 0.4649 0.6084 0.3384 1.0
H H27 4 0.4688 0.5756 0.5756 1.0
C C28 4 0.0015 0.1197 0.6317 1.0
C C29 4 0.0382 0.6765 0.6646 1.0
C C30 4 0.0781 0.0308 0.7789 1.0
C C31 4 0.0857 0.7329 0.2955 1.0
C C32 4 0.1046 0.0417 0.3931 1.0
C C33 4 0.1078 0.5520 0.4855 1.0
C C34 4 0.1102 0.6408 0.4987 1.0
C C35 4 0.1477 0.5605 0.1171 1.0
C C36 4 0.1677 0.6347 0.1677 1.0
C C37 4 0.1981 0.0004 0.0590 1.0
C C38 4 0.2029 0.6771 0.5851 1.0
C C39 4 0.2448 0.5044 0.1485 1.0
C C40 4 0.2674 0.2264 0.1483 1.0
C C41 4 0.2865 0.6545 0.2498 1.0
C C42 4 0.2897 0.5353 0.6462 1.0
C C43 4 0.2937 0.6245 0.6601 1.0
C C44 4 0.3072 0.1736 0.2234 1.0
C C45 4 0.3217 0.0034 0.3825 1.0
C C46 4 0.3528 0.2256 0.6497 1.0
C C47 4 0.3540 0.2188 0.9179 1.0
C C48 4 0.3631 0.5224 0.2313 1.0
C C49 4 0.3668 0.5559 0.9644 1.0
C C50 4 0.3836 0.5967 0.2815 1.0
C C51 4 0.3870 0.1524 0.8875 1.0
C C52 4 0.4059 0.6546 0.4656 1.0
C C53 4 0.4330 0.1696 0.2999 1.0
C C54 4 0.4382 0.7210 0.4332 1.0
C C55 4 0.4404 0.2464 0.5070 1.0
C C56 4 0.4799 0.2298 0.7269 1.0
C C57 4 0.4811 0.7173 0.1980 1.0
C C58 4 0.4924 0.6206 0.5545 1.0
S S59 4 0.1706 0.5305 0.7753 1.0
S S60 4 0.2471 0.6333 0.9356 1.0
O O61 4 0.0343 0.6746 0.2958 1.0
O O62 4 0.0429 0.1762 0.9147 1.0
O O63 4 0.0450 0.1589 0.6062 1.0
O O64 4 0.1316 0.1061 0.4328 1.0
O O65 4 0.1729 0.0132 0.8481 1.0
O O66 4 0.4853 0.5916 0.8467 1.0
]
|
[0.321,0.128,0.308,0.462,0.553,0.112,0.609,0.551,0.46,0.593,0.299,0.225,0.152,0.192,0.313,0.379,0.508,0.395,0.39,0.444,1.0,0.96,0.646,0.593,0.588,0.578,0.571,0.566,0.557,0.535,0.512,0.496,0.485,0.482,0.449,0.443,0.437,0.429,0.417,0.416]
|
COD
|
2203309
|
C8H26N6O7Pt2S
|
data_[H48Pt4C16S2N12O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8590]
_cell_length_b [10.2290]
_cell_length_c [12.8960]
_cell_angle_alpha [99.5690]
_cell_angle_beta [93.5380]
_cell_angle_gamma [95.1460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24Pt2C8SN6O7]
_chemical_formula_sum '[H48 Pt4 C16 S2 N12 O14]'
_cell_volume [885.8988]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0036 0.4708 0.8265 1.0
H H1 2 0.0479 0.8923 0.6058 1.0
H H2 2 0.0811 0.2202 0.4749 1.0
H H3 2 0.0881 0.6197 0.4001 1.0
H H4 2 0.1283 0.5809 0.8906 1.0
H H5 2 0.1353 0.8406 0.8898 1.0
H H6 2 0.1436 0.8949 0.7928 1.0
H H7 2 0.1442 0.9632 0.4304 1.0
H H8 2 0.1635 0.1176 0.9811 1.0
H H9 2 0.1702 0.5242 0.4730 1.0
H H10 2 0.1921 0.5149 0.7916 1.0
H H11 2 0.1978 0.3427 0.9624 1.0
H H12 2 0.2607 0.0409 0.0504 1.0
H H13 2 0.2690 0.0742 0.5130 1.0
H H14 2 0.2772 0.7988 0.8151 1.0
H H15 2 0.3150 0.4605 0.0207 1.0
H H16 2 0.3545 0.3983 0.6142 1.0
H H17 2 0.3566 0.7543 0.4431 1.0
H H18 2 0.3661 0.0910 0.9683 1.0
H H19 2 0.3927 0.9587 0.3258 1.0
H H20 2 0.4071 0.3624 0.9502 1.0
H H21 2 0.4441 0.6542 0.5094 1.0
H H22 2 0.4517 0.3048 0.6840 1.0
H H23 2 0.4856 0.9242 0.5936 1.0
Pt Pt24 2 0.0420 0.3284 0.2524 1.0
Pt Pt25 2 0.3690 0.2754 0.1150 1.0
C C26 2 0.0840 0.1494 0.4150 1.0
C C27 2 0.1980 0.5710 0.4151 1.0
C C28 2 0.2170 0.0510 0.4399 1.0
C C29 2 0.3310 0.1455 0.2985 1.0
C C30 2 0.3840 0.6630 0.4410 1.0
C C31 2 0.3890 0.0468 0.3669 1.0
C C32 2 0.4130 0.5057 0.2883 1.0
C C33 2 0.4780 0.3762 0.6443 1.0
S S34 2 0.2172 0.7598 0.1152 1.0
N N35 2 0.0889 0.5412 0.8249 1.0
N N36 2 0.1564 0.8227 0.8217 1.0
N N37 2 0.1740 0.2013 0.3256 1.0
N N38 2 0.2380 0.4775 0.3212 1.0
N N39 2 0.2770 0.1081 0.0149 1.0
N N40 2 0.3150 0.3740 0.9954 1.0
O O41 2 0.1080 0.7511 0.2066 1.0
O O42 2 0.1360 0.8555 0.0575 1.0
O O43 2 0.1970 0.6304 0.0458 1.0
O O44 2 0.2020 0.0886 0.7532 1.0
O O45 2 0.4220 0.7989 0.1427 1.0
O O46 2 0.4409 0.1671 0.2256 1.0
O O47 2 0.4881 0.4458 0.2083 1.0
]
|
[0.267,0.281,0.319,0.306,0.419,0.198,0.405,0.169,0.335,0.135,0.196,0.445,0.376,0.533,0.279,0.377,0.316,0.258,0.347,0.461,1.0,0.959,0.88,0.77,0.762,0.756,0.616,0.585,0.558,0.555,0.555,0.552,0.514,0.497,0.492,0.488,0.483,0.472,0.456,0.45]
|
COD
|
2018776
|
C20H34Ag2N6O13S2
|
data_[Ag8H136C80S8N24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [21.8568]
_cell_length_b [8.0321]
_cell_length_c [16.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ag2H34C20S2N6O13]
_chemical_formula_sum '[Ag8 H136 C80 S8 N24 O52]'
_cell_volume [2925.6137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0198 0.2509 0.7606 1.0
Ag Ag1 4 0.0393 0.7464 0.2662 1.0
H H2 4 0.0110 0.2920 0.5411 1.0
H H3 4 0.0149 0.7930 0.0403 1.0
H H4 4 0.0377 0.9487 0.5808 1.0
H H5 4 0.0581 0.4490 0.0898 1.0
H H6 4 0.0720 0.6480 0.5506 1.0
H H7 4 0.0760 0.7657 0.8632 1.0
H H8 4 0.0803 0.1470 0.0562 1.0
H H9 4 0.0929 0.9532 0.8907 1.0
H H10 4 0.0943 0.0639 0.6216 1.0
H H11 4 0.0947 0.2346 0.3648 1.0
H H12 4 0.1099 0.5410 0.7700 1.0
H H13 4 0.1165 0.4138 0.4004 1.0
H H14 4 0.1172 0.5557 0.1307 1.0
H H15 4 0.1325 0.0200 0.2716 1.0
H H16 4 0.1328 0.7466 0.0137 1.0
H H17 4 0.1422 0.9958 0.7788 1.0
H H18 4 0.1474 0.1387 0.5035 1.0
H H19 4 0.1497 0.4050 0.5459 1.0
H H20 4 0.1516 0.8323 0.6094 1.0
H H21 4 0.1663 0.4694 0.2903 1.0
H H22 4 0.1688 0.9209 0.0175 1.0
H H23 4 0.1698 0.3185 0.1124 1.0
H H24 4 0.1770 0.6798 0.8945 1.0
H H25 4 0.1793 0.7469 0.7389 1.0
H H26 4 0.1977 0.1396 0.3840 1.0
H H27 4 0.2002 0.2264 0.2396 1.0
H H28 4 0.2030 0.8664 0.8961 1.0
H H29 4 0.2204 0.4294 0.5352 1.0
H H30 4 0.2213 0.1222 0.5200 1.0
H H31 4 0.2230 0.3212 0.4106 1.0
H H32 4 0.2251 0.5990 0.0355 1.0
H H33 4 0.2355 0.2627 0.9754 1.0
H H34 4 0.2357 0.4133 0.7335 1.0
H H35 4 0.2407 0.1529 0.7721 1.0
C C36 4 0.0709 0.9605 0.6278 1.0
C C37 4 0.0779 0.5436 0.6575 1.0
C C38 4 0.0923 0.4545 0.1360 1.0
C C39 4 0.0936 0.0333 0.1595 1.0
C C40 4 0.1073 0.8550 0.8634 1.0
C C41 4 0.1125 0.9009 0.7774 1.0
C C42 4 0.1143 0.8091 0.6348 1.0
C C43 4 0.1283 0.3185 0.3689 1.0
C C44 4 0.1331 0.2977 0.1394 1.0
C C45 4 0.1334 0.7636 0.7256 1.0
C C46 4 0.1350 0.3778 0.2850 1.0
C C47 4 0.1543 0.2437 0.2286 1.0
C C48 4 0.1693 0.7957 0.9102 1.0
C C49 4 0.1701 0.8031 0.0004 1.0
C C50 4 0.1865 0.1982 0.5001 1.0
C C51 4 0.1886 0.2418 0.4127 1.0
C C52 4 0.1908 0.3502 0.5533 1.0
C C53 4 0.2108 0.3179 0.6410 1.0
C C54 4 0.2278 0.7203 0.0458 1.0
C C55 4 0.2372 0.7492 0.1348 1.0
S S56 4 0.0383 0.9663 0.7200 1.0
S S57 4 0.0619 0.4577 0.2298 1.0
N N58 4 0.0833 0.6597 0.6022 1.0
N N59 4 0.0991 0.1529 0.1052 1.0
N N60 4 0.1005 0.3288 0.9161 1.0
N N61 4 0.1008 0.6069 0.7313 1.0
N N62 4 0.1222 0.0873 0.2331 1.0
N N63 4 0.1287 0.7712 0.4173 1.0
O O64 4 0.0537 0.2525 0.9278 1.0
O O65 4 0.0552 0.4032 0.6450 1.0
O O66 4 0.0666 0.8990 0.1461 1.0
O O67 4 0.0747 0.7311 0.4249 1.0
O O68 4 0.1136 0.3341 0.8452 1.0
O O69 4 0.1348 0.3990 0.9715 1.0
O O70 4 0.1405 0.8039 0.3479 1.0
O O71 4 0.1705 0.7727 0.4756 1.0
O O72 4 0.2137 0.1702 0.6669 1.0
O O73 4 0.2244 0.4448 0.6859 1.0
O O74 4 0.2361 0.8961 0.1610 1.0
O O75 4 0.2470 0.6217 0.1805 1.0
O O76 2 0.0000 0.2348 0.5000 1.0
O O77 2 0.0000 0.7300 0.0000 1.0
]
|
[0.295,0.366,0.435,0.376,0.295,0.448,0.439,0.661,0.262,0.56,0.955,0.903,0.958,0.635,0.713,0.516,0.564,0.405,0.482,0.398,1.0,0.993,0.984,0.896,0.882,0.806,0.802,0.741,0.708,0.707,0.62,0.6,0.581,0.579,0.576,0.543,0.54,0.527,0.505,0.5]
|
COD
|
2217037
|
C22H30O6
|
data_[H120C88O24]
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 [12.2339]
_cell_length_b [12.8744]
_cell_length_c [12.8783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C11O3]
_chemical_formula_sum '[H120 C88 O24]'
_cell_volume [2028.3853]
_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 0.0116 0.6382 0.8846 1.0
H H1 4 0.0262 0.5473 0.4741 1.0
H H2 4 0.0399 0.5705 0.2945 1.0
H H3 4 0.0429 0.7543 0.8634 1.0
H H4 4 0.0520 0.7642 0.2004 1.0
H H5 4 0.0757 0.2260 0.6001 1.0
H H6 4 0.0892 0.1895 0.9059 1.0
H H7 4 0.0966 0.2839 0.1933 1.0
H H8 4 0.0973 0.3541 0.9863 1.0
H H9 4 0.1078 0.0062 0.4842 1.0
H H10 4 0.1114 0.9326 0.0526 1.0
H H11 4 0.1151 0.4594 0.4705 1.0
H H12 4 0.1218 0.8108 0.5946 1.0
H H13 4 0.1293 0.5508 0.7127 1.0
H H14 4 0.1343 0.5287 0.1319 1.0
H H15 4 0.1344 0.2157 0.2876 1.0
H H16 4 0.1456 0.4511 0.6442 1.0
H H17 4 0.1461 0.0216 0.1289 1.0
H H18 4 0.1552 0.6706 0.4216 1.0
H H19 4 0.1765 0.1015 0.4457 1.0
H H20 4 0.1814 0.2239 0.8287 1.0
H H21 4 0.1904 0.4917 0.9253 1.0
H H22 4 0.1905 0.9086 0.1453 1.0
H H23 4 0.1962 0.6156 0.5230 1.0
H H24 4 0.2071 0.2131 0.9474 1.0
H H25 4 0.2104 0.8901 0.7418 1.0
H H26 4 0.2202 0.3584 0.3635 1.0
H H27 4 0.2220 0.9885 0.4321 1.0
H H28 4 0.2340 0.6569 0.7507 1.0
H H29 4 0.2344 0.6191 0.2505 1.0
C C30 4 0.0003 0.7087 0.9063 1.0
C C31 4 0.0060 0.3107 0.3240 1.0
C C32 4 0.0259 0.3745 0.8464 1.0
C C33 4 0.0302 0.9242 0.1928 1.0
C C34 4 0.0350 0.7205 0.0171 1.0
C C35 4 0.0370 0.4301 0.7598 1.0
C C36 4 0.0648 0.5042 0.3236 1.0
C C37 4 0.0742 0.9278 0.3047 1.0
C C38 4 0.0880 0.8497 0.6463 1.0
C C39 4 0.0915 0.5238 0.4384 1.0
C C40 4 0.1106 0.2847 0.2674 1.0
C C41 4 0.1208 0.3466 0.9140 1.0
C C42 4 0.1288 0.9491 0.1234 1.0
C C43 4 0.1359 0.8934 0.7279 1.0
C C44 4 0.1366 0.4758 0.7148 1.0
C C45 4 0.1526 0.2326 0.8974 1.0
C C46 4 0.1573 0.0306 0.4318 1.0
C C47 4 0.1683 0.4729 0.2631 1.0
C C48 4 0.1810 0.6052 0.4498 1.0
C C49 4 0.2016 0.3619 0.2903 1.0
C C50 4 0.2140 0.4256 0.8950 1.0
C C51 4 0.2387 0.4465 0.7792 1.0
O O52 4 0.0246 0.2922 0.4344 1.0
O O53 4 0.0611 0.9440 0.7889 1.0
O O54 4 0.0887 0.8543 0.3595 1.0
O O55 4 0.1055 0.0238 0.3317 1.0
O O56 4 0.1078 0.6728 0.0574 1.0
O O57 4 0.1430 0.4694 0.1537 1.0
]
|
[0.173,0.153,0.153,0.216,0.231,0.161,0.324,0.328,0.173,0.317,0.256,0.111,0.557,0.111,0.479,0.194,0.189,0.277,0.46,0.242,1.0,0.745,0.641,0.617,0.592,0.584,0.398,0.371,0.356,0.319,0.296,0.283,0.282,0.266,0.24,0.233,0.228,0.217,0.212,0.201]
|
COD
|
2216677
|
C10H8O6S
|
data_[H32C40S4O24]
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 [Pnma]
_cell_length_a [20.3010]
_cell_length_b [6.9037]
_cell_length_c [7.3463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C10SO6]
_chemical_formula_sum '[H32 C40 S4 O24]'
_cell_volume [1029.5987]
_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 0.0738 0.5551 0.8992 0.5
H H1 8 0.0769 0.6653 0.0871 0.5
H H2 8 0.0861 0.5488 0.8601 0.5
H H3 8 0.1486 0.6453 0.9498 0.5
H H4 8 0.1911 0.0020 0.2890 0.5
H H5 8 0.2123 0.1216 0.2011 0.5
H H6 8 0.2215 0.2234 0.0476 0.5
H H7 8 0.2359 0.5684 0.7601 0.5
C C8 8 0.0673 0.6792 0.9584 0.5
C C9 8 0.1102 0.6692 0.8746 0.5
C C10 8 0.2204 0.1130 0.2935 0.5
C C11 4 0.0156 0.7500 0.5996 1.0
C C12 4 0.0206 0.2500 0.2444 1.0
C C13 4 0.0867 0.7500 0.5583 1.0
C C14 4 0.0896 0.2500 0.2764 1.0
C C15 4 0.1047 0.2500 0.4587 1.0
C C16 4 0.1665 0.2500 0.5615 1.0
C C17 4 0.1991 0.2500 0.1616 1.0
S S18 4 0.0344 0.2500 0.5905 1.0
O O19 8 0.2226 0.1835 0.4789 0.5
O O20 4 0.0013 0.2500 0.0697 1.0
O O21 4 0.1064 0.7500 0.4039 1.0
O O22 4 0.1292 0.2500 0.1296 1.0
O O23 4 0.1304 0.7500 0.6904 1.0
O O24 4 0.1677 0.2500 0.7229 1.0
]
|
[0.574,0.676,0.866,0.413,0.292,0.503,0.277,0.401,0.785,0.244,0.498,0.504,0.321,0.348,0.445,0.286,0.578,0.633,0.097,0.884,1.0,0.986,0.919,0.892,0.799,0.765,0.736,0.672,0.641,0.636,0.606,0.597,0.558,0.546,0.537,0.518,0.437,0.422,0.419,0.408]
|
COD
|
2229460
|
C13H13N3O4
|
data_[H26C26N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8556]
_cell_length_b [10.0532]
_cell_length_c [10.5912]
_cell_angle_alpha [117.0160]
_cell_angle_beta [94.1380]
_cell_angle_gamma [97.9950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13N3O4]
_chemical_formula_sum '[H26 C26 N6 O8]'
_cell_volume [636.3570]
_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 0.1260 0.1971 0.2686 1.0
H H1 2 0.1330 0.2695 0.1668 1.0
H H2 2 0.1663 0.4572 0.1393 1.0
H H3 2 0.1779 0.2057 0.4642 1.0
H H4 2 0.2054 0.6794 0.1245 1.0
H H5 2 0.2353 0.2375 0.6924 1.0
H H6 2 0.2900 0.9123 0.3317 1.0
H H7 2 0.3326 0.4797 0.8850 1.0
H H8 2 0.3418 0.9237 0.5518 1.0
H H9 2 0.3610 0.7928 0.6889 1.0
H H10 2 0.3695 0.6900 0.8507 1.0
H H11 2 0.3740 0.9830 0.1170 1.0
H H12 2 0.4220 0.0570 0.8750 1.0
C C13 2 0.2019 0.5499 0.2226 1.0
C C14 2 0.2069 0.4161 0.3726 1.0
C C15 2 0.2163 0.3033 0.5408 1.0
C C16 2 0.2245 0.6823 0.2136 1.0
C C17 2 0.2321 0.5523 0.3574 1.0
C C18 2 0.2383 0.4302 0.5141 1.0
C C19 2 0.2506 0.3220 0.6768 1.0
C C20 2 0.2764 0.8226 0.3387 1.0
C C21 2 0.2864 0.6939 0.4809 1.0
C C22 2 0.2960 0.5763 0.6330 1.0
C C23 2 0.3072 0.8298 0.4698 1.0
C C24 2 0.3088 0.4679 0.7926 1.0
C C25 2 0.3312 0.5934 0.7725 1.0
N N26 2 0.0612 0.1058 0.8893 1.0
N N27 2 0.1556 0.2811 0.2587 1.0
N N28 2 0.3181 0.7022 0.6131 1.0
O O29 2 0.0448 0.0053 0.7631 1.0
O O30 2 0.0833 0.8790 0.0445 1.0
O O31 2 0.2238 0.1934 0.9505 1.0
O O32 2 0.4979 0.9862 0.8382 1.0
]
|
[0.475,0.291,0.635,0.329,0.469,0.416,0.383,0.315,0.859,0.488,0.608,0.456,0.283,0.388,0.415,0.283,0.496,0.542,0.489,0.929,1.0,0.939,0.88,0.837,0.832,0.784,0.767,0.763,0.723,0.721,0.7,0.69,0.671,0.658,0.643,0.614,0.614,0.57,0.566,0.563]
|
COD
|
2021695
|
C8H5F3N2OS
|
data_[H40C64S8N16O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0824]
_cell_length_b [11.7880]
_cell_length_c [19.7450]
_cell_angle_alpha [78.4490]
_cell_angle_beta [84.3780]
_cell_angle_gamma [89.3180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8SN2OF3]
_chemical_formula_sum '[H40 C64 S8 N16 O8 F24]'
_cell_volume [1834.1879]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0410 0.7950 0.9870 1.0
H H1 2 0.0717 0.2572 0.8524 1.0
H H2 2 0.0900 0.2720 0.0354 1.0
H H3 2 0.0998 0.8411 0.6670 1.0
H H4 2 0.1124 0.2776 0.7316 1.0
H H5 2 0.1513 0.5465 0.7976 1.0
H H6 2 0.1530 0.5860 0.9638 1.0
H H7 2 0.1616 0.6007 0.6767 1.0
H H8 2 0.2037 0.4854 0.2580 1.0
H H9 2 0.2075 0.9899 0.2606 1.0
H H10 2 0.2570 0.4960 0.9404 1.0
H H11 2 0.2660 0.9910 0.9425 1.0
H H12 2 0.3620 0.0850 0.9614 1.0
H H13 2 0.4010 0.7630 0.0503 1.0
H H14 2 0.4051 0.0464 0.7966 1.0
H H15 2 0.4503 0.0820 0.6755 1.0
H H16 2 0.4630 0.2920 0.9800 1.0
H H17 2 0.4718 0.7569 0.8646 1.0
H H18 2 0.4734 0.6319 0.3456 1.0
H H19 2 0.4752 0.7822 0.7440 1.0
C C20 2 0.0141 0.2081 0.8298 1.0
C C21 2 0.0382 0.2201 0.7584 1.0
C C22 2 0.0478 0.8533 0.2738 1.0
C C23 2 0.0717 0.8133 0.8912 1.0
C C24 2 0.0953 0.8764 0.1316 1.0
C C25 2 0.1223 0.7749 0.3844 1.0
C C26 2 0.1382 0.8618 0.7654 1.0
C C27 2 0.1529 0.9397 0.2377 1.0
C C28 2 0.1616 0.8820 0.6931 1.0
C C29 2 0.1760 0.9505 0.1663 1.0
C C30 2 0.2277 0.9216 0.8046 1.0
C C31 2 0.2279 0.5104 0.7690 1.0
C C32 2 0.2335 0.5424 0.6974 1.0
C C33 2 0.2392 0.9819 0.0398 1.0
C C34 2 0.2494 0.4841 0.0356 1.0
C C35 2 0.2511 0.4824 0.5484 1.0
C C36 2 0.2537 0.2598 0.3783 1.0
C C37 2 0.2624 0.9305 0.5476 1.0
C C38 2 0.2674 0.4360 0.2331 1.0
C C39 2 0.2706 0.4501 0.1613 1.0
C C40 2 0.2789 0.9644 0.6616 1.0
C C41 2 0.3336 0.4262 0.7988 1.0
C C42 2 0.3441 0.0046 0.7708 1.0
C C43 2 0.3445 0.4888 0.6563 1.0
C C44 2 0.3605 0.3476 0.2663 1.0
C C45 2 0.3642 0.3763 0.1242 1.0
C C46 2 0.3703 0.0258 0.6992 1.0
C C47 2 0.4453 0.3729 0.7556 1.0
C C48 2 0.4514 0.4040 0.6836 1.0
C C49 2 0.4592 0.2762 0.2312 1.0
C C50 2 0.4608 0.2912 0.1599 1.0
C C51 2 0.4623 0.3124 0.8806 1.0
S S52 2 0.0015 0.2339 0.1800 1.0
S S53 2 0.1617 0.5483 0.1042 1.0
S S54 2 0.3062 0.0459 0.1061 1.0
S S55 2 0.4326 0.7258 0.1938 1.0
N N56 2 0.0104 0.7614 0.9574 1.0
N N57 2 0.1349 0.8951 0.0601 1.0
N N58 2 0.1865 0.8916 0.8764 1.0
N N59 2 0.2106 0.5259 0.9710 1.0
N N60 2 0.2997 0.0219 0.9741 1.0
N N61 2 0.3463 0.3895 0.8697 1.0
N N62 2 0.3480 0.3964 0.0531 1.0
N N63 2 0.4995 0.2583 0.9456 1.0
O O64 2 0.0152 0.8410 0.3468 1.0
O O65 2 0.3167 0.9962 0.5894 1.0
O O66 2 0.3591 0.5281 0.5839 1.0
O O67 2 0.3667 0.3332 0.3387 1.0
F F68 2 0.0685 0.7628 0.4506 1.0
F F69 2 0.0949 0.5160 0.5635 1.0
F F70 2 0.0973 0.9316 0.5489 1.0
F F71 2 0.0985 0.2961 0.3720 1.0
F F72 2 0.1373 0.6700 0.3690 1.0
F F73 2 0.2508 0.3698 0.5613 1.0
F F74 2 0.2590 0.1547 0.3625 1.0
F F75 2 0.2758 0.8186 0.3752 1.0
F F76 2 0.2828 0.2486 0.4435 1.0
F F77 2 0.2905 0.5228 0.4819 1.0
F F78 2 0.3079 0.8212 0.5634 1.0
F F79 2 0.3242 0.9755 0.4839 1.0
]
|
[0.301,0.299,0.209,0.284,0.305,0.213,0.223,0.359,0.311,0.281,0.364,0.388,0.295,0.552,0.254,0.344,0.275,0.239,0.671,0.583,1.0,0.843,0.572,0.565,0.547,0.539,0.511,0.392,0.362,0.352,0.338,0.338,0.338,0.332,0.318,0.309,0.305,0.301,0.296,0.29]
|
COD
|
1559847
|
C8H14O5
|
data_[H56C32O20]
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 [5.9196]
_cell_length_b [7.3562]
_cell_length_c [21.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C8O5]
_chemical_formula_sum '[H56 C32 O20]'
_cell_volume [919.3642]
_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 0.0030 0.8140 0.4505 1.0
H H1 4 0.0210 0.8870 0.0247 1.0
H H2 4 0.0270 0.9190 0.2536 1.0
H H3 4 0.0540 0.5690 0.5981 1.0
H H4 4 0.0540 0.6220 0.3276 1.0
H H5 4 0.0560 0.6220 0.7862 1.0
H H6 4 0.0580 0.9870 0.4930 1.0
H H7 4 0.1330 0.4760 0.6593 1.0
H H8 4 0.1430 0.7890 0.2097 1.0
H H9 4 0.1610 0.5340 0.8730 1.0
H H10 4 0.1780 0.3990 0.0052 1.0
H H11 4 0.2060 0.9100 0.7540 1.0
H H12 4 0.2280 0.7900 0.9298 1.0
H H13 4 0.2360 0.6630 0.6401 1.0
C C14 4 0.0198 0.4924 0.3370 1.0
C C15 4 0.0438 0.8427 0.0664 1.0
C C16 4 0.0527 0.4265 0.0324 1.0
C C17 4 0.1131 0.9139 0.2178 1.0
C C18 4 0.1331 0.5428 0.0876 1.0
C C19 4 0.1544 0.2470 0.4015 1.0
C C20 4 0.1869 0.5491 0.6264 1.0
C C21 4 0.2346 0.3848 0.3525 1.0
O O22 4 0.0517 0.0922 0.3724 1.0
O O23 4 0.1047 0.9930 0.1043 1.0
O O24 4 0.1631 0.6963 0.7994 1.0
O O25 4 0.1806 0.9907 0.7267 1.0
O O26 4 0.2188 0.7130 0.0643 1.0
]
|
[0.218,0.141,0.23,0.497,0.497,0.269,0.186,0.468,0.173,0.356,0.475,0.281,0.251,0.499,0.499,0.285,0.233,0.285,0.233,0.37,1.0,0.625,0.538,0.538,0.525,0.509,0.5,0.468,0.39,0.359,0.341,0.34,0.305,0.296,0.295,0.278,0.278,0.275,0.274,0.255]
|
COD
|
2200491
|
C23H21Cl3FeN2OPt
|
data_[Fe4H84Pt4C92N8Cl12O4]
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
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 [P2_1/c]
_cell_length_a [16.2050]
_cell_length_b [14.1486]
_cell_length_c [10.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH21PtC23N2Cl3O]
_chemical_formula_sum '[Fe4 H84 Pt4 C92 N8 Cl12 O4]'
_cell_volume [2274.1087]
_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 0.1220 0.1096 0.2905 1.0
H H1 4 0.0103 0.1686 0.4395 1.0
H H2 4 0.0198 0.1373 0.0538 1.0
H H3 4 0.0206 0.5128 0.2961 1.0
H H4 4 0.0550 0.2170 0.7762 1.0
H H5 4 0.1330 0.6764 0.5858 1.0
H H6 4 0.1704 0.1221 0.0519 1.0
H H7 4 0.1724 0.7222 0.0895 1.0
H H8 4 0.1954 0.7015 0.4897 1.0
H H9 4 0.2067 0.5192 0.4504 1.0
H H10 4 0.2096 0.2289 0.7958 1.0
H H11 4 0.2458 0.5261 0.9766 1.0
H H12 4 0.2636 0.1486 0.4712 1.0
H H13 4 0.2812 0.5872 0.4377 1.0
H H14 4 0.2966 0.0220 0.9516 1.0
H H15 4 0.3005 0.5645 0.1968 1.0
H H16 4 0.3609 0.1752 0.7694 1.0
H H17 4 0.4236 0.5840 0.4978 1.0
H H18 4 0.4263 0.1618 0.5888 1.0
H H19 4 0.4373 0.6239 0.2484 1.0
H H20 4 0.4396 0.1350 0.9863 1.0
H H21 4 0.4896 0.1459 0.4212 1.0
Pt Pt22 4 0.2940 0.5438 0.6873 1.0
C C23 4 0.0326 0.0235 0.1849 1.0
C C24 4 0.0555 0.0925 0.1015 1.0
C C25 4 0.0647 0.1788 0.4254 1.0
C C26 4 0.0903 0.2429 0.3342 1.0
C C27 4 0.1071 0.5272 0.7352 1.0
C C28 4 0.1382 0.1338 0.4905 1.0
C C29 4 0.1407 0.0836 0.1010 1.0
C C30 4 0.1770 0.0074 0.1858 1.0
C C31 4 0.1773 0.2361 0.3451 1.0
C C32 4 0.1824 0.7117 0.5775 1.0
C C33 4 0.2080 0.1675 0.4435 1.0
C C34 4 0.2550 0.6795 0.6835 1.0
C C35 4 0.2658 0.5302 0.4787 1.0
C C36 4 0.2998 0.5512 0.9974 1.0
C C37 4 0.3320 0.5732 0.1298 1.0
C C38 4 0.4130 0.6089 0.1600 1.0
C C39 4 0.4162 0.1545 0.7800 1.0
C C40 4 0.4202 0.5988 0.9273 1.0
C C41 4 0.4548 0.5999 0.5818 1.0
C C42 4 0.4555 0.1459 0.6742 1.0
C C43 4 0.4561 0.6216 0.0595 1.0
C C44 4 0.4627 0.6145 0.8128 1.0
C C45 4 0.4634 0.1303 0.9095 1.0
N N46 4 0.3421 0.5639 0.8975 1.0
N N47 4 0.4193 0.5925 0.6892 1.0
Cl Cl48 4 0.1071 0.6265 0.8400 1.0
Cl Cl49 4 0.1395 0.0523 0.6232 1.0
Cl Cl50 4 0.3546 0.1192 0.2014 1.0
O O51 4 0.2924 0.7339 0.7650 1.0
]
|
[0.144,0.259,0.311,0.199,0.139,0.127,0.44,0.445,0.254,0.357,0.245,0.436,0.605,0.373,0.243,0.411,0.522,0.513,0.395,0.325,1.0,0.793,0.752,0.721,0.694,0.638,0.523,0.503,0.501,0.479,0.465,0.403,0.392,0.376,0.374,0.373,0.367,0.355,0.353,0.337]
|
COD
|
2243590
|
IOTl3
|
data_[Tl6I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1512]
_cell_length_b [7.1512]
_cell_length_c [6.3639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl3IO]
_chemical_formula_sum '[Tl6 I2 O2]'
_cell_volume [281.8460]
_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
[
Tl Tl0 6 0.1608 0.3216 0.2500 1.0
I I1 2 0.3333 0.6667 0.7500 1.0
O O2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.32,0.747,0.427,0.663,0.99,0.73,0.772,0.567,0.32,0.915,0.663,0.915,0.93,0.974,0.591,0.615,0.159,0.592,0.73,0.914,1.0,0.724,0.667,0.663,0.57,0.493,0.424,0.206,0.193,0.133,0.133,0.12,0.025,0.019,0.013,0.013,0.012,0.011,0.011,0.01]
|
COD
|
2013211
|
C12H9IN2O2S
|
data_[H72C96S8I8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4171]
_cell_length_b [22.1145]
_cell_length_c [15.7093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C12SI(NO)2]
_chemical_formula_sum '[H72 C96 S8 I8 N16 O16]'
_cell_volume [2576.7251]
_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 0.0196 0.0364 0.8635 1.0
H H1 8 0.0271 0.7259 0.4248 1.0
H H2 8 0.0685 0.0696 0.4997 1.0
H H3 8 0.1309 0.6763 0.9357 1.0
H H4 8 0.1761 0.6640 0.6817 1.0
H H5 8 0.1934 0.0812 0.9691 1.0
H H6 8 0.2020 0.6192 0.8151 1.0
H H7 8 0.2053 0.1400 0.0953 1.0
H H8 8 0.2442 0.1145 0.3930 1.0
C C9 8 0.0139 0.6019 0.4511 1.0
C C10 8 0.0363 0.5524 0.5871 1.0
C C11 8 0.0423 0.7190 0.2957 1.0
C C12 8 0.0584 0.7474 0.3746 1.0
C C13 8 0.0663 0.0788 0.9758 1.0
C C14 8 0.0882 0.7456 0.7245 1.0
C C15 8 0.1187 0.6940 0.8809 1.0
C C16 8 0.1467 0.6864 0.7315 1.0
C C17 8 0.1623 0.6599 0.8097 1.0
C C18 8 0.1958 0.0721 0.5058 1.0
C C19 8 0.1996 0.5986 0.4425 1.0
C C20 8 0.2206 0.5494 0.5777 1.0
S S21 8 0.0337 0.1431 0.2115 1.0
I I22 8 0.1228 0.0056 0.6714 1.0
N N23 8 0.0739 0.7285 0.1396 1.0
N N24 8 0.0958 0.1293 0.1106 1.0
O O25 8 0.0351 0.6742 0.1342 1.0
O O26 8 0.1018 0.7389 0.5782 1.0
]
|
[0.331,0.391,0.297,0.47,0.513,0.42,0.608,0.476,0.251,0.414,0.801,0.199,0.37,0.322,0.328,0.716,0.565,0.266,0.651,0.419,1.0,0.975,0.801,0.63,0.613,0.598,0.541,0.532,0.503,0.478,0.478,0.476,0.451,0.439,0.438,0.438,0.436,0.432,0.43,0.425]
|
COD
|
2201577
|
C13H9ClN4O4
|
data_[H36C52N16Cl4O16]
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 [7.0590]
_cell_length_b [11.7721]
_cell_length_c [17.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13N4ClO4]
_chemical_formula_sum '[H36 C52 N16 Cl4 O16]'
_cell_volume [1367.0344]
_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 0.1410 0.6020 0.2340 1.0
H H1 4 0.1419 0.1080 0.0099 1.0
H H2 4 0.1889 0.0660 0.5739 1.0
H H3 4 0.1907 0.7020 0.7577 1.0
H H4 4 0.2183 0.0150 0.8453 1.0
H H5 4 0.3052 0.1300 0.7132 1.0
H H6 4 0.3160 0.5300 0.8880 1.0
H H7 4 0.3370 0.5520 0.4770 1.0
H H8 4 0.4980 0.7460 0.1280 1.0
C C9 4 0.1535 0.2282 0.5315 1.0
C C10 4 0.1710 0.1584 0.0495 1.0
C C11 4 0.1912 0.6374 0.2908 1.0
C C12 4 0.2027 0.1449 0.5901 1.0
C C13 4 0.2126 0.7485 0.7998 1.0
C C14 4 0.2381 0.5632 0.3574 1.0
C C15 4 0.2416 0.1249 0.1303 1.0
C C16 4 0.2737 0.1798 0.6708 1.0
C C17 4 0.2832 0.7080 0.8797 1.0
C C18 4 0.2937 0.2054 0.1922 1.0
C C19 4 0.3046 0.6032 0.4354 1.0
C C20 4 0.3270 0.7195 0.4459 1.0
C C21 4 0.3699 0.1737 0.2808 1.0
N N22 4 0.0792 0.1950 0.4449 1.0
N N23 4 0.3247 0.6026 0.9132 1.0
N N24 4 0.3896 0.6084 0.9943 1.0
N N25 4 0.3920 0.7146 0.0151 1.0
Cl Cl26 4 0.2675 0.5192 0.6481 1.0
O O27 4 0.0392 0.0956 0.4285 1.0
O O28 4 0.0657 0.2313 0.8948 1.0
O O29 4 0.3357 0.0848 0.3065 1.0
O O30 4 0.4710 0.2435 0.8259 1.0
]
|
[0.293,0.298,0.576,0.341,0.167,0.296,0.313,0.319,0.502,0.539,0.335,0.259,0.198,0.31,0.281,0.564,0.478,0.458,0.564,0.434,1.0,0.294,0.279,0.22,0.142,0.116,0.109,0.079,0.074,0.074,0.071,0.067,0.067,0.065,0.064,0.062,0.061,0.061,0.058,0.057]
|
COD
|
2231472
|
C11H11NO3S
|
data_[H44C44S4N4O12]
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 [16.2350]
_cell_length_b [5.1230]
_cell_length_c [12.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11SNO3]
_chemical_formula_sum '[H44 C44 S4 N4 O12]'
_cell_volume [1063.7678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.0285 0.6130 1.0
H H1 4 0.0608 0.1708 0.9930 1.0
H H2 4 0.0628 0.0116 0.7837 1.0
H H3 4 0.1671 0.2034 0.3383 1.0
H H4 4 0.3163 0.0907 0.8760 1.0
H H5 4 0.3533 0.0710 0.9923 1.0
H H6 4 0.4139 0.0737 0.3395 1.0
H H7 4 0.4520 0.0036 0.7907 1.0
H H8 4 0.4532 0.1151 0.4539 1.0
H H9 4 0.4678 0.6480 0.6636 1.0
H H10 4 0.4840 0.5583 0.4070 1.0
C C11 4 0.0516 0.1449 0.6335 1.0
C C12 4 0.0820 0.1770 0.0625 1.0
C C13 4 0.0839 0.1360 0.7359 1.0
C C14 4 0.1444 0.0061 0.0948 1.0
C C15 4 0.1458 0.1963 0.2689 1.0
C C16 4 0.1759 0.0158 0.1967 1.0
C C17 4 0.1830 0.6918 0.5290 1.0
C C18 4 0.2990 0.0187 0.5643 1.0
C C19 4 0.3432 0.1913 0.9329 1.0
C C20 4 0.4241 0.2039 0.3954 1.0
C C21 4 0.4778 0.0780 0.8537 1.0
S S22 4 0.2545 0.7092 0.7186 1.0
N N23 4 0.2453 0.6851 0.0902 1.0
O O24 4 0.1664 0.7439 0.4384 1.0
O O25 4 0.2881 0.0985 0.4662 1.0
O O26 4 0.3480 0.1023 0.6278 1.0
]
|
[0.602,0.416,0.838,0.605,0.311,0.228,0.834,0.463,0.368,0.826,0.722,0.241,0.83,0.302,0.803,0.402,0.633,0.536,0.408,0.61,1.0,0.594,0.517,0.468,0.429,0.397,0.382,0.38,0.304,0.29,0.287,0.272,0.254,0.222,0.219,0.218,0.203,0.197,0.191,0.189]
|
COD
|
2212191
|
C24H26N2O4
|
data_[H104C96N8O16]
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 [15.5414]
_cell_length_b [15.2050]
_cell_length_c [9.1174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12NO2]
_chemical_formula_sum '[H104 C96 N8 O16]'
_cell_volume [2116.8348]
_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 0.0224 0.0656 0.6457 1.0
H H1 4 0.0611 0.0421 0.8163 1.0
H H2 4 0.0626 0.2278 0.3975 1.0
H H3 4 0.0704 0.5266 0.1872 1.0
H H4 4 0.0733 0.7201 0.5726 1.0
H H5 4 0.0842 0.6043 0.4074 1.0
H H6 4 0.1565 0.6943 0.8228 1.0
H H7 4 0.1614 0.5198 0.9200 1.0
H H8 4 0.1907 0.2109 0.0365 1.0
H H9 4 0.1988 0.1263 0.6068 1.0
H H10 4 0.2286 0.6716 0.3713 1.0
H H11 4 0.2554 0.5026 0.6157 1.0
H H12 4 0.2795 0.0976 0.0846 1.0
H H13 4 0.2990 0.1788 0.8121 1.0
H H14 4 0.3338 0.1578 0.3760 1.0
H H15 4 0.3434 0.0074 0.3598 1.0
H H16 4 0.3478 0.6544 0.5686 1.0
H H17 4 0.4010 0.0226 0.2334 1.0
H H18 4 0.4057 0.6627 0.8399 1.0
H H19 4 0.4074 0.2142 0.1710 1.0
H H20 4 0.4111 0.0897 0.9378 1.0
H H21 4 0.4260 0.5559 0.3632 1.0
H H22 4 0.4331 0.0833 0.5460 1.0
H H23 4 0.4780 0.6640 0.7349 1.0
H H24 4 0.4959 0.6007 0.0574 1.0
H H25 4 0.4979 0.2468 0.9822 1.0
C C26 4 0.0216 0.6945 0.5169 1.0
C C27 4 0.0282 0.6256 0.4183 1.0
C C28 4 0.0326 0.0182 0.7196 1.0
C C29 4 0.0474 0.0881 0.1640 1.0
C C30 4 0.0589 0.2257 0.9657 1.0
C C31 4 0.1291 0.1209 0.1465 1.0
C C32 4 0.1351 0.1892 0.0479 1.0
C C33 4 0.2049 0.7002 0.9029 1.0
C C34 4 0.2353 0.6291 0.9957 1.0
C C35 4 0.2442 0.0896 0.6576 1.0
C C36 4 0.2482 0.7209 0.4326 1.0
C C37 4 0.2535 0.0027 0.6125 1.0
C C38 4 0.2709 0.0553 0.1631 1.0
C C39 4 0.3039 0.1200 0.7792 1.0
C C40 4 0.3089 0.6368 0.1129 1.0
C C41 4 0.3204 0.7102 0.5504 1.0
C C42 4 0.3208 0.5524 0.1881 1.0
C C43 4 0.3513 0.7182 0.1394 1.0
C C44 4 0.3537 0.0477 0.2796 1.0
C C45 4 0.3712 0.0665 0.8552 1.0
C C46 4 0.3805 0.5197 0.3113 1.0
C C47 4 0.4515 0.1252 0.4746 1.0
C C48 4 0.4541 0.6972 0.8117 1.0
C C49 4 0.4747 0.2129 0.5522 1.0
N N50 4 0.2021 0.5443 0.9979 1.0
N N51 4 0.3807 0.1341 0.3436 1.0
O O52 4 0.0495 0.0209 0.2661 1.0
O O53 4 0.2021 0.0855 0.2378 1.0
O O54 4 0.3965 0.2496 0.0881 1.0
O O55 4 0.4227 0.7188 0.2545 1.0
]
|
[0.34,0.248,0.359,0.183,0.333,0.352,0.223,0.227,0.447,0.442,0.373,0.573,0.821,0.736,0.238,0.153,0.463,0.144,0.441,0.306,1.0,0.726,0.662,0.4,0.332,0.27,0.259,0.241,0.238,0.232,0.229,0.201,0.19,0.178,0.154,0.147,0.142,0.139,0.135,0.119]
|
COD
|
2017521
|
C18H36Cl2N2O6S
|
data_[H72C36S2N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.4669]
_cell_length_b [9.9255]
_cell_length_c [13.4949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H36C18SN2(ClO3)2]
_chemical_formula_sum '[H72 C36 S2 N4 Cl4 O12]'
_cell_volume [1227.0796]
_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 0.0006 0.8383 0.1222 0.76
H H1 2 0.0080 0.5550 0.3700 1.0
H H2 2 0.0114 0.3098 0.6996 1.0
H H3 2 0.0124 0.7062 0.0592 0.24
H H4 2 0.0452 0.4412 0.0448 0.24
H H5 2 0.0454 0.0943 0.8399 1.0
H H6 2 0.0628 0.1869 0.0123 0.76
H H7 2 0.0628 0.4151 0.0629 0.76
H H8 2 0.0653 0.1313 0.4946 1.0
H H9 2 0.0752 0.2750 0.5441 1.0
H H10 2 0.0770 0.7047 0.4953 1.0
H H11 2 0.0956 0.4055 0.8926 0.24
H H12 2 0.0973 0.6472 0.8083 1.0
H H13 2 0.1084 0.7037 0.2906 1.0
H H14 2 0.1461 0.1448 0.9781 0.24
H H15 2 0.1574 0.7818 0.8639 1.0
H H16 2 0.1644 0.3594 0.8805 0.76
H H17 2 0.1681 0.3424 0.1020 0.24
H H18 2 0.1698 0.3272 0.1453 0.76
H H19 2 0.1734 0.6466 0.9258 1.0
H H20 2 0.2097 0.4832 0.0649 0.24
H H21 2 0.2279 0.2014 0.0135 0.76
H H22 2 0.2311 0.4204 0.0720 0.76
H H23 2 0.2340 0.9056 0.0574 1.0
H H24 2 0.2495 0.3448 0.9438 0.24
H H25 2 0.2498 0.6832 0.6823 1.0
H H26 2 0.2570 0.5110 0.3750 1.0
H H27 2 0.2601 0.1095 0.6483 1.0
H H28 2 0.2620 0.4270 0.4730 1.0
H H29 2 0.2730 0.9000 0.4610 1.0
H H30 2 0.2874 0.2269 0.7923 1.0
H H31 2 0.2895 0.0842 0.8443 1.0
H H32 2 0.2897 0.2093 0.3655 1.0
H H33 2 0.3339 0.5637 0.8351 1.0
H H34 2 0.3350 0.8162 0.1421 1.0
H H35 2 0.3430 0.6570 0.5200 1.0
H H36 2 0.3940 0.9180 0.7448 1.0
H H37 2 0.3943 0.9516 0.1084 1.0
H H38 2 0.4260 0.2060 0.5580 1.0
H H39 2 0.4268 0.8789 0.3315 1.0
H H40 2 0.4439 0.2033 0.2354 1.0
H H41 2 0.4676 0.0041 0.4781 1.0
H H42 2 0.4905 0.3397 0.3762 1.0
C C43 2 0.0055 0.7160 0.2868 1.0
C C44 2 0.0246 0.1903 0.5365 1.0
C C45 2 0.0854 0.1751 0.8153 1.0
C C46 2 0.0937 0.2941 0.8915 0.76
C C47 2 0.1359 0.2494 0.0010 0.76
C C48 2 0.1513 0.3634 0.0773 0.76
C C49 2 0.1736 0.6866 0.8611 1.0
C C50 2 0.1884 0.9256 0.6898 1.0
C C51 2 0.1932 0.0789 0.6885 1.0
C C52 2 0.2323 0.1447 0.7932 1.0
C C53 2 0.3099 0.9069 0.1199 1.0
C C54 2 0.3200 0.6614 0.8376 1.0
C C55 2 0.3310 0.7202 0.7353 1.0
C C56 2 0.3763 0.1840 0.4192 1.0
C C57 2 0.3841 0.0305 0.4223 1.0
C C58 2 0.4084 0.9758 0.3221 1.0
C C59 2 0.4725 0.6793 0.7081 1.0
C C60 2 0.4900 0.7437 0.6098 1.0
C C61 2 0.0858 0.2084 0.9313 0.24
C C62 2 0.1420 0.4093 0.0491 0.24
C C63 2 0.1486 0.3478 0.9475 0.24
S S64 2 0.2465 0.9960 0.2172 1.0
N N65 2 0.0406 0.1276 0.6398 1.0
N N66 2 0.3156 0.8665 0.7319 1.0
Cl Cl67 2 0.4297 0.5913 0.2904 1.0
Cl Cl68 2 0.4617 0.7273 0.9404 1.0
O O69 2 0.0733 0.8661 0.6545 1.0
O O70 2 0.2416 0.5007 0.4355 1.0
O O71 2 0.2558 0.9787 0.4440 1.0
O O72 2 0.3609 0.2400 0.5130 1.0
O O73 2 0.3622 0.7341 0.5286 1.0
O O74 2 0.4637 0.5352 0.6978 1.0
]
|
[0.347,0.294,0.294,0.198,0.198,0.352,0.314,0.271,0.176,0.176,0.19,0.23,0.25,0.19,0.23,0.25,0.295,0.514,0.514,0.247,1.0,0.712,0.709,0.65,0.643,0.63,0.595,0.585,0.554,0.553,0.552,0.547,0.545,0.545,0.539,0.533,0.532,0.528,0.512,0.499]
|
COD
|
1557264
|
C14H27F6NO11S2
|
data_[H108C56S8N4O44F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8341]
_cell_length_b [24.3932]
_cell_length_c [11.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H27C14S2NO11F6]
_chemical_formula_sum '[H108 C56 S8 N4 O44 F24]'
_cell_volume [2378.4741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0026 0.7068 0.4841 1.0
H H1 2 0.0030 0.9140 0.3990 1.0
H H2 2 0.0105 0.7450 0.3735 1.0
H H3 2 0.0240 0.6232 0.7003 1.0
H H4 2 0.0243 0.1949 0.8456 1.0
H H5 2 0.0338 0.5377 0.7965 1.0
H H6 2 0.0402 0.6011 0.0952 1.0
H H7 2 0.0571 0.0879 0.8122 1.0
H H8 2 0.0640 0.0102 0.9373 1.0
H H9 2 0.0660 0.8980 0.5330 1.0
H H10 2 0.0777 0.5122 0.3391 1.0
H H11 2 0.0906 0.7151 0.7392 1.0
H H12 2 0.0907 0.6863 0.8635 1.0
H H13 2 0.0930 0.0318 0.4923 1.0
H H14 2 0.1130 0.4140 0.5290 1.0
H H15 2 0.1228 0.5612 0.4361 1.0
H H16 2 0.1413 0.0469 0.0562 1.0
H H17 2 0.1524 0.0548 0.6287 1.0
H H18 2 0.1661 0.1776 0.7936 1.0
H H19 2 0.1700 0.5270 0.7344 1.0
H H20 2 0.1920 0.4658 0.9002 1.0
H H21 2 0.1954 0.6333 0.6831 1.0
H H22 2 0.2116 0.2376 0.0125 1.0
H H23 2 0.2143 0.2649 0.8875 1.0
H H24 2 0.2201 0.2585 0.5017 1.0
H H25 2 0.2252 0.5179 0.9896 1.0
H H26 2 0.2581 0.2296 0.6319 1.0
H H27 2 0.2635 0.7774 0.8988 1.0
H H28 2 0.2652 0.7773 0.4790 1.0
H H29 2 0.2690 0.9524 0.9275 1.0
H H30 2 0.2700 0.7384 0.5915 1.0
H H31 2 0.3007 0.8158 0.7169 1.0
H H32 2 0.3028 0.7346 0.0090 1.0
H H33 2 0.3090 0.9699 0.5176 1.0
H H34 2 0.3339 0.9680 0.0686 1.0
H H35 2 0.3362 0.4821 0.4361 0.533
H H36 2 0.3429 0.4685 0.4494 0.467
H H37 2 0.3564 0.5280 0.5113 0.467
H H38 2 0.3676 0.5263 0.5436 0.533
H H39 2 0.3773 0.4492 0.6802 0.533
H H40 2 0.3780 0.3531 0.7636 0.533
H H41 2 0.3800 0.9094 0.7381 1.0
H H42 2 0.3836 0.3891 0.7657 0.467
H H43 2 0.3838 0.4806 0.7021 0.467
H H44 2 0.3881 0.9963 0.6494 1.0
H H45 2 0.4020 0.6270 0.9270 1.0
H H46 2 0.4198 0.3135 0.5872 0.467
H H47 2 0.4284 0.8492 0.3408 0.533
H H48 2 0.4310 0.1420 0.0280 1.0
H H49 2 0.4335 0.2912 0.7509 0.533
H H50 2 0.4432 0.8118 0.6588 1.0
H H51 2 0.4498 0.3131 0.5557 0.533
H H52 2 0.4506 0.2966 0.7260 0.467
H H53 2 0.4591 0.8863 0.2760 0.467
H H54 2 0.4604 0.4329 0.0056 1.0
H H55 2 0.4691 0.9674 0.3504 0.467
H H56 2 0.4691 0.2728 0.0992 1.0
H H57 2 0.4731 0.9540 0.3692 0.533
H H58 2 0.4824 0.2949 0.9726 1.0
H H59 2 0.4840 0.4856 0.0927 1.0
H H60 2 0.4888 0.9082 0.6506 1.0
H H61 2 0.5000 0.1280 0.9280 1.0
C C62 2 0.0189 0.2441 0.5509 1.0
C C63 2 0.0670 0.0933 0.8987 1.0
C C64 2 0.0718 0.8754 0.2055 1.0
C C65 2 0.0757 0.5241 0.4202 1.0
C C66 2 0.0919 0.0251 0.5761 1.0
C C67 2 0.1148 0.3490 0.2430 1.0
C C68 2 0.1339 0.0420 0.9700 1.0
C C69 2 0.1362 0.6330 0.7428 1.0
C C70 2 0.1387 0.1853 0.8684 1.0
C C71 2 0.1449 0.6875 0.8005 1.0
C C72 2 0.1498 0.5395 0.8094 1.0
C C73 2 0.1917 0.2577 0.5778 1.0
C C74 2 0.2358 0.5035 0.9128 1.0
C C75 2 0.2374 0.2310 0.9366 1.0
C C76 2 0.2390 0.7752 0.5558 1.0
C C77 2 0.3160 0.9672 0.6042 1.0
C C78 2 0.3242 0.4894 0.5167 1.0
C C79 2 0.3272 0.8177 0.6402 1.0
C C80 2 0.3319 0.7461 0.9369 1.0
C C81 2 0.3396 0.9776 0.9873 1.0
C C82 2 0.3570 0.1603 0.2955 1.0
C C83 2 0.3782 0.3235 0.7054 0.533
C C84 2 0.3782 0.9123 0.6527 1.0
C C85 2 0.3882 0.3211 0.6600 0.467
C C86 2 0.4076 0.6220 0.2621 1.0
C C87 2 0.4110 0.4465 0.6067 0.533
C C88 2 0.4140 0.4658 0.6330 0.467
C C89 2 0.4246 0.3799 0.6978 0.467
C C90 2 0.4575 0.3420 0.6170 0.533
C C91 2 0.4938 0.4718 0.0151 1.0
C C92 2 0.4992 0.2626 0.0267 1.0
S S93 2 0.1099 0.8509 0.0674 1.0
S S94 2 0.1517 0.3887 0.1215 1.0
S S95 2 0.3486 0.1173 0.4212 1.0
S S96 2 0.3854 0.6547 0.3937 1.0
N N97 2 0.0224 0.8950 0.9707 1.0
N N98 2 0.4721 0.6133 0.4959 1.0
O O99 2 0.0255 0.3927 0.5372 1.0
O O100 2 0.0471 0.7968 0.0511 1.0
O O101 2 0.0720 0.7832 0.5324 1.0
O O102 2 0.1628 0.9733 0.6176 1.0
O O103 2 0.1651 0.4866 0.5106 1.0
O O104 2 0.1713 0.1382 0.9466 1.0
O O105 2 0.2028 0.4408 0.1757 1.0
O O106 2 0.2054 0.5945 0.8368 1.0
O O107 2 0.2181 0.6506 0.3730 1.0
O O108 2 0.2186 0.3097 0.6346 1.0
O O109 2 0.2436 0.1455 0.4735 1.0
O O110 2 0.2612 0.3562 0.0831 1.0
O O111 2 0.2774 0.8584 0.0922 1.0
O O112 2 0.2840 0.8701 0.5850 1.0
O O113 2 0.2887 0.0330 0.9588 1.0
O O114 2 0.3018 0.0657 0.3675 1.0
O O115 2 0.3077 0.7022 0.8540 1.0
O O116 2 0.3470 0.4126 0.5934 0.467
O O117 2 0.3818 0.3912 0.5588 0.533
O O118 2 0.3984 0.5036 0.9163 1.0
O O119 2 0.4007 0.2173 0.9640 1.0
O O120 2 0.4552 0.7078 0.3998 1.0
O O121 2 0.4995 0.6132 0.9893 1.0
F F122 2 0.0113 0.3734 0.2863 1.0
F F123 2 0.0674 0.2991 0.2124 1.0
F F124 2 0.0831 0.3750 0.8100 1.0
F F125 2 0.1256 0.9256 0.2323 1.0
F F126 2 0.1444 0.8425 0.2958 1.0
F F127 2 0.2132 0.1654 0.2160 1.0
F F128 2 0.2511 0.3449 0.3368 1.0
F F129 2 0.3321 0.6527 0.1613 1.0
F F130 2 0.3581 0.5728 0.2408 1.0
F F131 2 0.4093 0.2104 0.3319 1.0
F F132 2 0.4344 0.1229 0.7363 1.0
F F133 2 0.4538 0.1396 0.2414 1.0
]
|
[0.345,0.416,0.256,0.198,0.286,0.251,0.341,0.168,0.341,0.251,0.256,0.198,0.36,0.36,0.207,0.173,0.292,0.243,0.754,0.754,1.0,0.95,0.681,0.677,0.656,0.623,0.62,0.567,0.503,0.499,0.498,0.495,0.49,0.489,0.426,0.422,0.418,0.41,0.271,0.265]
|
COD
|
2222383
|
C13H10BrNO4S
|
data_[H80C104S8Br8N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.8316]
_cell_length_b [8.5684]
_cell_length_c [11.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C13SBrNO4]
_chemical_formula_sum '[H80 C104 S8 Br8 N8 O32]'
_cell_volume [2752.9417]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0015 0.1347 0.4624 1.0
H H1 8 0.0341 0.4636 0.9655 1.0
H H2 8 0.0574 0.0530 0.7291 1.0
H H3 8 0.0639 0.3285 0.3746 1.0
H H4 8 0.1006 0.3698 0.2122 1.0
H H5 8 0.1081 0.3824 0.6430 1.0
H H6 8 0.1564 0.0958 0.3638 1.0
H H7 8 0.2104 0.2365 0.6788 1.0
H H8 8 0.2187 0.2655 0.1924 1.0
H H9 8 0.2272 0.0974 0.4915 1.0
C C10 8 0.0314 0.1653 0.9206 1.0
C C11 8 0.0490 0.4462 0.9003 1.0
C C12 8 0.0527 0.2946 0.8611 1.0
C C13 8 0.0668 0.4290 0.3463 1.0
C C14 8 0.0761 0.2709 0.7636 1.0
C C15 8 0.0887 0.4541 0.2499 1.0
C C16 8 0.0933 0.3978 0.7086 1.0
C C17 8 0.1772 0.0664 0.7571 1.0
C C18 8 0.1818 0.0303 0.3517 1.0
C C19 8 0.2140 0.1681 0.7413 1.0
C C20 8 0.2238 0.0304 0.4281 1.0
C C21 8 0.2392 0.4310 0.0889 1.0
C C22 8 0.2440 0.3324 0.1815 1.0
S S23 8 0.1242 0.0533 0.6554 1.0
Br Br24 8 0.1808 0.4382 0.9853 1.0
N N25 8 0.0802 0.1176 0.7203 1.0
O O26 8 0.0089 0.2111 0.0067 1.0
O O27 8 0.0328 0.0278 0.8926 1.0
O O28 8 0.1134 0.1071 0.1356 1.0
O O29 8 0.1301 0.1527 0.5612 1.0
]
|
[0.831,0.362,0.601,0.17,0.316,0.15,0.503,0.554,0.96,0.288,0.376,0.933,0.873,0.355,0.927,0.929,0.654,0.557,0.561,0.303,1.0,0.505,0.221,0.216,0.132,0.109,0.099,0.091,0.087,0.085,0.084,0.077,0.077,0.068,0.067,0.066,0.066,0.066,0.065,0.058]
|
COD
|
2226886
|
C15H15NO5
|
data_[H120C120N8O40]
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 [10.7030]
_cell_length_b [13.2750]
_cell_length_c [19.6830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C15NO5]
_chemical_formula_sum '[H120 C120 N8 O40]'
_cell_volume [2796.6064]
_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 0.0028 0.5088 0.9145 1.0
H H1 8 0.0180 0.0850 0.0537 1.0
H H2 8 0.0260 0.2390 0.3436 1.0
H H3 8 0.0480 0.7240 0.0954 1.0
H H4 8 0.0680 0.1290 0.9342 1.0
H H5 8 0.0713 0.1406 0.6470 1.0
H H6 8 0.0717 0.1870 0.5343 1.0
H H7 8 0.0836 0.5374 0.1416 1.0
H H8 8 0.1101 0.5653 0.7624 1.0
H H9 8 0.1226 0.0637 0.1835 1.0
H H10 8 0.1381 0.7157 0.3026 1.0
H H11 8 0.1920 0.7200 0.4527 1.0
H H12 8 0.1939 0.2321 0.5666 1.0
H H13 8 0.2091 0.1011 0.6423 1.0
H H14 8 0.2494 0.6996 0.2022 1.0
C C15 8 0.0833 0.0030 0.6005 1.0
C C16 8 0.1310 0.1070 0.6177 1.0
C C17 8 0.1420 0.5805 0.4132 1.0
C C18 8 0.1515 0.1700 0.5547 1.0
C C19 8 0.1574 0.5522 0.0461 1.0
C C20 8 0.1593 0.5089 0.7706 1.0
C C21 8 0.1683 0.0675 0.2236 1.0
C C22 8 0.1872 0.0238 0.9442 1.0
C C23 8 0.1890 0.6600 0.2951 1.0
C C24 8 0.2003 0.5847 0.3436 1.0
C C25 8 0.2266 0.0012 0.3310 1.0
C C26 8 0.2286 0.1115 0.5056 1.0
C C27 8 0.2294 0.0082 0.5017 1.0
C C28 8 0.2359 0.5718 0.8867 1.0
C C29 8 0.2442 0.1498 0.2353 1.0
N N30 8 0.1988 0.6546 0.4591 1.0
O O31 8 0.0002 0.7295 0.6202 1.0
O O32 8 0.0133 0.5935 0.4077 1.0
O O33 8 0.0893 0.0871 0.9664 1.0
O O34 8 0.1480 0.6456 0.0419 1.0
O O35 8 0.1918 0.6555 0.8876 1.0
]
|
[0.249,0.148,0.273,0.136,0.295,0.304,0.262,0.492,0.389,0.302,0.406,0.292,0.298,0.476,0.237,0.281,0.441,0.38,0.35,0.429,1.0,0.73,0.364,0.323,0.316,0.281,0.242,0.22,0.215,0.21,0.207,0.203,0.194,0.18,0.175,0.162,0.16,0.159,0.158,0.151]
|
COD
|
2012918
|
NaO5TeV
|
data_[Na4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [11.3760]
_cell_length_c [6.8190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVTeO5]
_chemical_formula_sum '[Na4 V4 Te4 O20]'
_cell_volume [444.6185]
_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 0.1805 0.7067 0.1845 1.0
V V1 4 0.3268 0.1206 0.5888 1.0
Te Te2 4 0.2420 0.0592 0.0963 1.0
O O3 4 0.1250 0.5927 0.5182 1.0
O O4 4 0.1399 0.2052 0.6701 1.0
O O5 4 0.1655 0.0542 0.3543 1.0
O O6 4 0.4374 0.0118 0.7754 1.0
O O7 4 0.4608 0.7021 0.9560 1.0
]
|
[0.244,0.244,0.524,0.346,0.672,0.559,0.498,0.33,0.676,0.487,0.419,0.802,0.523,0.461,0.648,0.356,0.955,0.958,0.349,0.298,1.0,0.836,0.784,0.722,0.576,0.453,0.447,0.414,0.406,0.393,0.352,0.322,0.298,0.297,0.292,0.289,0.282,0.28,0.279,0.272]
|
COD
|
2229493
|
AsO5V
|
data_[V4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3338]
_cell_length_b [8.2826]
_cell_length_c [8.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAsO5]
_chemical_formula_sum '[V4 As4 O20]'
_cell_volume [333.6406]
_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
[
V V0 4 0.1241 0.6711 0.6593 1.0
As As1 4 0.3786 0.2481 0.3423 1.0
O O2 4 0.1082 0.6400 0.1395 1.0
O O3 4 0.1256 0.1177 0.1408 1.0
O O4 4 0.2196 0.1316 0.8917 1.0
O O5 4 0.3470 0.6379 0.9438 1.0
O O6 4 0.4712 0.6336 0.7158 1.0
]
|
[0.313,0.697,0.312,0.285,0.586,0.775,0.843,0.428,0.668,0.445,0.485,0.839,0.858,0.833,0.631,0.858,0.512,0.609,0.647,0.719,1.0,0.884,0.88,0.851,0.821,0.666,0.629,0.505,0.464,0.46,0.441,0.44,0.421,0.4,0.394,0.386,0.381,0.37,0.369,0.345]
|
COD
|
2226306
|
C6H24CoN6O4S
|
data_[Co2H48C12S2N12O7.996]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.9920]
_cell_length_b [8.9920]
_cell_length_c [9.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Co2H48C12S2N12O7.996]
_chemical_formula_sum '[Co2 H48 C12 S2 N12 O7.996]'
_cell_volume [671.7135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.7500 1.0
H H1 12 0.0374 0.1969 0.6409 1.0
H H2 12 0.0375 0.4421 0.6418 1.0
H H3 12 0.0556 0.2944 0.8703 1.0
H H4 12 0.1671 0.4735 0.5363 1.0
C C5 12 0.1422 0.2976 0.6714 1.0
S S6 2 0.3333 0.6667 0.2500 1.0
N N7 12 0.1419 0.4540 0.6276 1.0
O O8 12 0.2149 0.5539 0.1475 0.316
O O9 4 0.3333 0.6667 0.1059 0.094
O O10 12 0.2059 0.5088 0.3148 0.319
]
|
[0.205,0.302,0.494,0.254,0.219,0.126,0.474,0.576,0.683,0.474,0.445,0.809,0.623,0.599,0.724,0.463,0.353,0.623,0.397,0.766,1.0,0.551,0.508,0.314,0.292,0.219,0.197,0.194,0.191,0.178,0.173,0.172,0.17,0.163,0.154,0.154,0.152,0.14,0.134,0.134]
|
COD
|
2206396
|
C18H18N2O2
|
data_[H72C72N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8254]
_cell_length_b [28.7710]
_cell_length_c [7.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9NO]
_chemical_formula_sum '[H72 C72 N8 O8]'
_cell_volume [1541.2577]
_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 0.0240 0.6240 0.7214 1.0
H H1 8 0.0528 0.2022 0.7960 1.0
H H2 8 0.0662 0.7466 0.4834 1.0
H H3 8 0.1196 0.0756 0.0196 1.0
H H4 8 0.1272 0.0146 0.2091 1.0
H H5 8 0.1538 0.1357 0.2973 1.0
H H6 8 0.1559 0.0421 0.8647 1.0
H H7 8 0.1837 0.5109 0.0964 1.0
H H8 8 0.2382 0.2133 0.2793 1.0
C C9 8 0.0266 0.6887 0.6215 1.0
C C10 8 0.0725 0.6419 0.6320 1.0
C C11 8 0.0927 0.0448 0.9750 1.0
C C12 8 0.0976 0.7152 0.4901 1.0
C C13 8 0.1745 0.0085 0.0947 1.0
C C14 8 0.1906 0.6216 0.5091 1.0
C C15 8 0.2147 0.6953 0.3690 1.0
C C16 8 0.2362 0.1488 0.3787 1.0
C C17 8 0.2434 0.0721 0.5254 1.0
N N18 8 0.1188 0.5386 0.5446 1.0
O O19 8 0.0672 0.0633 0.5269 1.0
]
|
[0.29,0.203,0.298,0.416,0.636,0.257,0.194,0.324,0.068,0.275,0.357,0.299,0.254,0.489,0.484,0.461,0.41,0.48,0.403,0.305,1.0,0.525,0.244,0.178,0.178,0.175,0.16,0.153,0.138,0.136,0.124,0.118,0.095,0.091,0.089,0.087,0.087,0.085,0.085,0.082]
|
COD
|
2244038
|
C18H32N2O6Zn
|
data_[Zn8H256C144N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6212]
_cell_length_b [14.8002]
_cell_length_c [20.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH32C18(NO3)2]
_chemical_formula_sum '[Zn8 H256 C144 N16 O48]'
_cell_volume [4265.0110]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1459 0.5920 0.8344 1.0
Zn Zn1 4 0.3584 0.1360 0.6603 1.0
H H2 4 0.0016 0.5754 0.6558 1.0
H H3 4 0.0093 0.1711 0.2335 1.0
H H4 4 0.0180 0.0105 0.7851 1.0
H H5 4 0.0367 0.2140 0.8653 1.0
H H6 4 0.0543 0.6033 0.1230 0.717
H H7 4 0.0552 0.5547 0.4856 0.32
H H8 4 0.0566 0.6391 0.1439 0.283
H H9 4 0.0585 0.5233 0.0597 0.283
H H10 4 0.0590 0.6023 0.0043 0.283
H H11 4 0.0640 0.5336 0.0636 0.717
H H12 4 0.0649 0.7256 0.0479 0.717
H H13 4 0.0686 0.7134 0.0886 0.283
H H14 4 0.0790 0.5105 0.4514 0.68
H H15 4 0.0795 0.6547 0.9909 0.717
H H16 4 0.0894 0.2486 0.5308 1.0
H H17 4 0.0899 0.1958 0.0991 1.0
H H18 4 0.0940 0.0537 0.1604 1.0
H H19 4 0.0971 0.2279 0.3228 1.0
H H20 4 0.1092 0.1232 0.5948 1.0
H H21 4 0.1116 0.1651 0.8295 1.0
H H22 4 0.1145 0.1809 0.6627 1.0
H H23 4 0.1175 0.0317 0.6920 1.0
H H24 4 0.1197 0.0027 0.9458 0.32
H H25 4 0.1215 0.6705 0.4748 0.68
H H26 4 0.1244 0.1487 0.0369 1.0
H H27 4 0.1318 0.6879 0.4692 0.32
H H28 4 0.1508 0.6428 0.1151 0.283
H H29 4 0.1572 0.6648 0.0591 0.717
H H30 4 0.1606 0.5325 0.6812 1.0
H H31 4 0.1632 0.5394 0.5186 0.32
H H32 4 0.1669 0.5280 0.5118 0.68
H H33 4 0.1828 0.0022 0.9386 0.68
H H34 4 0.1993 0.7113 0.6809 1.0
H H35 4 0.1994 0.0110 0.6522 1.0
H H36 4 0.2067 0.5308 0.2900 1.0
H H37 4 0.2093 0.6503 0.4403 0.68
H H38 4 0.2095 0.6334 0.4393 0.32
H H39 4 0.2122 0.1475 0.2272 1.0
H H40 4 0.2143 0.7262 0.2470 1.0
H H41 4 0.2236 0.1163 0.4747 1.0
H H42 4 0.2451 0.1290 0.3068 1.0
H H43 4 0.2737 0.1674 0.8774 1.0
H H44 4 0.2737 0.1283 0.0512 1.0
H H45 4 0.2786 0.0633 0.2532 1.0
H H46 4 0.2876 0.5519 0.2492 1.0
H H47 4 0.2995 0.7449 0.2100 1.0
H H48 4 0.3016 0.6120 0.0567 1.0
H H49 4 0.3056 0.7208 0.8504 1.0
H H50 4 0.3102 0.0068 0.8173 1.0
H H51 4 0.3163 0.7344 0.5758 1.0
H H52 4 0.3241 0.7463 0.9989 1.0
H H53 4 0.3384 0.1292 0.9454 1.0
H H54 4 0.3400 0.2346 0.9278 1.0
H H55 4 0.3425 0.2245 0.7902 1.0
H H56 4 0.3479 0.5753 0.4333 1.0
H H57 4 0.3698 0.5649 0.6842 1.0
H H58 4 0.3723 0.1102 0.4817 1.0
H H59 4 0.3823 0.5440 0.8391 1.0
H H60 4 0.3913 0.7001 0.8137 1.0
H H61 4 0.3976 0.6103 0.0295 1.0
H H62 4 0.4008 0.6020 0.9077 1.0
H H63 4 0.4041 0.0805 0.4133 1.0
H H64 4 0.4108 0.0308 0.1678 1.0
H H65 4 0.4161 0.2148 0.3415 1.0
H H66 4 0.4164 0.7342 0.5551 1.0
H H67 4 0.4174 0.0126 0.4764 1.0
H H68 4 0.4348 0.5767 0.4961 1.0
H H69 4 0.4370 0.5128 0.4323 1.0
H H70 4 0.4393 0.6428 0.3636 1.0
H H71 4 0.4409 0.7056 0.4290 1.0
H H72 4 0.4476 0.5599 0.6387 1.0
H H73 4 0.4610 0.6884 0.6835 1.0
H H74 4 0.4899 0.2497 0.7538 1.0
H H75 4 0.4901 0.0918 0.2606 1.0
C C76 4 0.0090 0.7003 0.7385 1.0
C C77 4 0.0246 0.7246 0.2815 1.0
C C78 4 0.0294 0.5497 0.7008 1.0
C C79 4 0.0410 0.5867 0.0477 0.283
C C80 4 0.0416 0.5943 0.0732 0.717
C C81 4 0.0658 0.2141 0.8255 1.0
C C82 4 0.0829 0.6511 0.1037 0.283
C C83 4 0.0860 0.7215 0.3446 1.0
C C84 4 0.0900 0.6661 0.0398 0.717
C C85 4 0.1120 0.0057 0.1948 1.0
C C86 4 0.1126 0.0465 0.4264 1.0
C C87 4 0.1180 0.5489 0.4760 0.32
C C88 4 0.1225 0.2055 0.0617 1.0
C C89 4 0.1430 0.6344 0.4422 0.32
C C90 4 0.1432 0.5333 0.4628 0.68
C C91 4 0.1448 0.6316 0.4419 0.68
C C92 4 0.1500 0.1396 0.6387 1.0
C C93 4 0.1747 0.0567 0.6798 1.0
C C94 4 0.2070 0.0664 0.4450 1.0
C C95 4 0.2205 0.2370 0.0896 1.0
C C96 4 0.2269 0.1005 0.2621 1.0
C C97 4 0.2435 0.7290 0.7222 1.0
C C98 4 0.2629 0.5069 0.2766 1.0
C C99 4 0.2807 0.0205 0.4244 1.0
C C100 4 0.2923 0.1834 0.0742 1.0
C C101 4 0.3333 0.6750 0.8245 1.0
C C102 4 0.3342 0.1735 0.9087 1.0
C C103 4 0.3544 0.7377 0.0466 1.0
C C104 4 0.3544 0.5888 0.8657 1.0
C C105 4 0.3641 0.6402 0.0616 1.0
C C106 4 0.3772 0.0594 0.4514 1.0
C C107 4 0.3870 0.2014 0.0886 1.0
C C108 4 0.4043 0.2243 0.8214 1.0
C C109 4 0.4161 0.5712 0.4467 1.0
C C110 4 0.4215 0.5453 0.1573 1.0
C C111 4 0.4258 0.5330 0.6772 1.0
C C112 4 0.4598 0.6462 0.4136 1.0
C C113 4 0.4795 0.5382 0.2205 1.0
C C114 4 0.4798 0.1990 0.7836 1.0
C C115 4 0.4976 0.0410 0.7595 1.0
N N116 4 0.0533 0.6229 0.7496 1.0
N N117 4 0.2344 0.1872 0.6256 1.0
N N118 4 0.2708 0.5503 0.8836 1.0
N N119 4 0.4552 0.1178 0.7425 1.0
O O120 4 0.0579 0.1030 0.4548 1.0
O O121 4 0.0732 0.5149 0.8881 1.0
O O122 4 0.0859 0.6395 0.3762 1.0
O O123 4 0.1379 0.7179 0.8746 1.0
O O124 4 0.1466 0.0450 0.2607 1.0
O O125 4 0.2400 0.0727 0.7382 1.0
O O126 4 0.2689 0.6518 0.7637 1.0
O O127 4 0.3745 0.0160 0.6213 1.0
O O128 4 0.4062 0.1582 0.8736 1.0
O O129 4 0.4161 0.6296 0.1305 1.0
O O130 4 0.4279 0.2317 0.6185 1.0
O O131 4 0.4400 0.1357 0.0675 1.0
]
|
[0.284,0.307,0.454,0.2,0.276,0.152,0.1,0.375,0.142,0.186,0.274,0.29,0.435,0.152,0.509,0.225,0.361,0.441,0.452,0.511,1.0,0.864,0.671,0.542,0.519,0.507,0.474,0.46,0.415,0.409,0.396,0.378,0.377,0.351,0.317,0.31,0.309,0.305,0.279,0.278]
|
COD
|
2215931
|
C2H18CoN2O12S2
|
data_[Co1H18C2S2N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8164]
_cell_length_b [7.0862]
_cell_length_c [7.2305]
_cell_angle_alpha [74.9250]
_cell_angle_beta [72.2810]
_cell_angle_gamma [79.1830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH18C2S2(NO6)2]
_chemical_formula_sum '[Co1 H18 C2 S2 N2 O12]'
_cell_volume [318.9897]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0580 0.8080 0.6250 1.0
H H2 2 0.0950 0.9530 0.1980 1.0
H H3 2 0.1190 0.5610 0.2460 1.0
H H4 2 0.1420 0.1370 0.4660 1.0
H H5 2 0.2270 0.1030 0.1460 1.0
H H6 2 0.2480 0.5370 0.3460 1.0
H H7 2 0.2680 0.9180 0.2670 1.0
H H8 2 0.3500 0.8440 0.8080 1.0
H H9 2 0.4450 0.7410 0.6740 1.0
C C10 2 0.0483 0.0833 0.4194 1.0
S S11 2 0.3020 0.2767 0.7502 1.0
N N12 2 0.1719 0.0068 0.2418 1.0
O O13 2 0.1773 0.4451 0.6571 1.0
O O14 2 0.1905 0.1003 0.8181 1.0
O O15 2 0.2414 0.5671 0.2332 1.0
O O16 2 0.3362 0.3154 0.9305 1.0
O O17 2 0.4178 0.7404 0.7926 1.0
O O18 2 0.4956 0.7616 0.3911 1.0
]
|
[0.223,0.298,0.288,0.228,0.305,0.474,0.487,0.239,0.386,0.555,0.407,0.602,0.372,0.642,0.621,0.646,0.365,0.749,0.513,0.479,1.0,0.947,0.746,0.738,0.737,0.734,0.694,0.663,0.661,0.651,0.635,0.553,0.536,0.432,0.401,0.396,0.388,0.375,0.366,0.362]
|
COD
|
2207513
|
C40H24N4O2S
|
data_[H48C80S2N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7261]
_cell_length_b [12.0606]
_cell_length_c [13.4213]
_cell_angle_alpha [107.7190]
_cell_angle_beta [103.6560]
_cell_angle_gamma [108.7510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C40S(N2O)2]
_chemical_formula_sum '[H48 C80 S2 N8 O4]'
_cell_volume [1454.8075]
_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 0.0113 0.0164 0.3891 1.0
H H1 2 0.0176 0.4284 0.8186 1.0
H H2 2 0.0231 0.5178 0.6872 1.0
H H3 2 0.0849 0.2127 0.5361 1.0
H H4 2 0.0863 0.4012 0.1308 1.0
H H5 2 0.0965 0.1974 0.1906 1.0
H H6 2 0.1143 0.6062 0.4998 1.0
H H7 2 0.1236 0.7826 0.2357 1.0
H H8 2 0.1681 0.4003 0.5117 1.0
H H9 2 0.1700 0.3925 0.3378 1.0
H H10 2 0.1826 0.9716 0.9563 1.0
H H11 2 0.2585 0.7347 0.0682 1.0
H H12 2 0.2660 0.9771 0.7990 1.0
H H13 2 0.2880 0.5667 0.1585 1.0
H H14 2 0.3167 0.1226 0.2942 1.0
H H15 2 0.3203 0.2184 0.7003 1.0
H H16 2 0.3252 0.3442 0.8857 1.0
H H17 2 0.3889 0.8505 0.2606 1.0
H H18 2 0.4044 0.4360 0.7433 1.0
H H19 2 0.4062 0.5386 0.0342 1.0
H H20 2 0.4072 0.6072 0.4815 1.0
H H21 2 0.4582 0.4770 0.3464 1.0
H H22 2 0.4612 0.7499 0.6929 1.0
H H23 2 0.4942 0.8257 0.5269 1.0
C C24 2 0.0091 0.9602 0.1828 1.0
C C25 2 0.0342 0.5690 0.3367 1.0
C C26 2 0.0377 0.6232 0.2571 1.0
C C27 2 0.0451 0.0919 0.3789 1.0
C C28 2 0.0520 0.0866 0.2751 1.0
C C29 2 0.0825 0.2691 0.9919 1.0
C C30 2 0.0869 0.9395 0.1100 1.0
C C31 2 0.0885 0.2094 0.4667 1.0
C C32 2 0.0961 0.2002 0.2605 1.0
C C33 2 0.1143 0.6429 0.4481 1.0
C C34 2 0.1202 0.7491 0.2894 1.0
C C35 2 0.1342 0.3892 0.0819 1.0
C C36 2 0.1370 0.3215 0.4518 1.0
C C37 2 0.1393 0.3170 0.3483 1.0
C C38 2 0.1550 0.2515 0.9174 1.0
C C39 2 0.1975 0.7762 0.4844 1.0
C C40 2 0.2015 0.8301 0.4047 1.0
C C41 2 0.2265 0.0340 0.1238 1.0
C C42 2 0.2533 0.4876 0.0980 1.0
C C43 2 0.2536 0.0276 0.0263 1.0
C C44 2 0.2768 0.3543 0.9345 1.0
C C45 2 0.3249 0.4702 0.0232 1.0
C C46 2 0.3345 0.1182 0.2289 1.0
C C47 2 0.3412 0.0315 0.5474 1.0
C C48 2 0.3435 0.9757 0.6272 1.0
C C49 2 0.3538 0.7906 0.0950 1.0
C C50 2 0.3600 0.0361 0.8253 1.0
C C51 2 0.3745 0.2529 0.6633 1.0
C C52 2 0.3859 0.1045 0.0333 1.0
C C53 2 0.4042 0.1726 0.5814 1.0
C C54 2 0.4230 0.8069 0.0226 1.0
C C55 2 0.4253 0.3833 0.6894 1.0
C C56 2 0.4259 0.0530 0.7501 1.0
C C57 2 0.4322 0.8610 0.2096 1.0
C C58 2 0.4359 0.1080 0.9400 1.0
C C59 2 0.4623 0.6424 0.4453 1.0
C C60 2 0.4673 0.1949 0.2371 1.0
C C61 2 0.4857 0.2266 0.5279 1.0
C C62 2 0.4914 0.1876 0.1393 1.0
C C63 2 0.4929 0.5648 0.3645 1.0
S S64 2 0.3496 0.7264 0.8735 1.0
N N65 2 0.0400 0.8278 0.0249 1.0
N N66 2 0.1070 0.1346 0.8302 1.0
N N67 2 0.2736 0.8511 0.5970 1.0
N N68 2 0.2753 0.9590 0.4378 1.0
O O69 2 0.2364 0.7569 0.8276 1.0
O O70 2 0.3199 0.5922 0.8374 1.0
]
|
[0.273,0.271,0.269,0.291,0.19,0.29,0.211,0.252,0.246,0.298,0.277,0.213,0.193,0.471,0.287,0.197,0.273,0.094,0.198,0.34,1.0,0.682,0.541,0.541,0.526,0.493,0.493,0.439,0.375,0.284,0.282,0.275,0.256,0.254,0.241,0.23,0.229,0.22,0.204,0.203]
|
COD
|
2015209
|
C20H21F2NO3
|
data_[H42C40N2O6F4]
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 [7.2055]
_cell_length_b [9.6702]
_cell_length_c [12.9606]
_cell_angle_alpha [93.9639]
_cell_angle_beta [92.6240]
_cell_angle_gamma [107.9040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C20NO3F2]
_chemical_formula_sum '[H42 C40 N2 O6 F4]'
_cell_volume [855.1477]
_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 0.0131 0.1446 0.6950 1.0
H H1 2 0.0412 0.6792 0.4969 1.0
H H2 2 0.0417 0.5829 0.6554 1.0
H H3 2 0.0957 0.9104 0.2033 1.0
H H4 2 0.1659 0.0675 0.0254 1.0
H H5 2 0.1870 0.3590 0.7968 1.0
H H6 2 0.1881 0.1684 0.9310 1.0
H H7 2 0.2312 0.0063 0.6756 1.0
H H8 2 0.2385 0.2720 0.5704 1.0
H H9 2 0.2700 0.6192 0.9914 1.0
H H10 2 0.2822 0.8962 0.4004 1.0
H H11 2 0.2964 0.0420 0.3454 1.0
H H12 2 0.3377 0.8958 0.6283 1.0
H H13 2 0.3569 0.4945 0.1739 1.0
H H14 2 0.3585 0.5125 0.9242 1.0
H H15 2 0.3628 0.0474 0.5793 1.0
H H16 2 0.3698 0.6689 0.8866 1.0
H H17 2 0.3758 0.9893 0.8444 1.0
H H18 2 0.3784 0.1638 0.9976 1.0
H H19 2 0.3932 0.9468 0.1284 1.0
H H20 2 0.4846 0.1017 0.1937 1.0
C C21 2 0.0510 0.2973 0.0718 1.0
C C22 2 0.0571 0.4274 0.1393 1.0
C C23 2 0.0721 0.3399 0.4649 1.0
C C24 2 0.0724 0.3975 0.3704 1.0
C C25 2 0.0968 0.5201 0.8609 1.0
C C26 2 0.0982 0.7053 0.2332 1.0
C C27 2 0.1023 0.8579 0.2656 1.0
C C28 2 0.2361 0.4279 0.3115 1.0
C C29 2 0.2364 0.3096 0.5047 1.0
C C30 2 0.2405 0.5015 0.2105 1.0
C C31 2 0.2413 0.1602 0.0005 1.0
C C32 2 0.2606 0.6621 0.2343 1.0
C C33 2 0.2881 0.9381 0.3326 1.0
C C34 2 0.2905 0.5859 0.9210 1.0
C C35 2 0.3489 0.9989 0.6437 1.0
C C36 2 0.3952 0.3356 0.4463 1.0
C C37 2 0.3958 0.3933 0.3520 1.0
C C38 2 0.4540 0.7677 0.2543 1.0
C C39 2 0.4723 0.9279 0.2817 1.0
C C40 2 0.4957 0.0036 0.1807 1.0
N N41 2 0.0792 0.3900 0.8029 1.0
O O42 2 0.0910 0.7862 0.9781 1.0
O O43 2 0.2288 0.2790 0.0700 1.0
O O44 2 0.3967 0.2690 0.7545 1.0
F F45 2 0.4404 0.5839 0.7002 1.0
F F46 2 0.4412 0.6933 0.5181 1.0
]
|
[0.275,0.34,0.453,0.499,0.908,0.451,0.484,0.262,0.357,0.222,0.354,0.312,0.324,0.551,0.205,0.307,0.569,0.621,0.517,0.363,1.0,0.843,0.753,0.749,0.501,0.477,0.464,0.45,0.433,0.413,0.398,0.386,0.384,0.366,0.362,0.341,0.334,0.331,0.315,0.309]
|
COD
|
2239449
|
C25H15FN2O6S
|
data_[H60C100S4N8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1240]
_cell_length_b [14.1910]
_cell_length_c [18.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C25SN2O6F]
_chemical_formula_sum '[H60 C100 S4 N8 O24 F4]'
_cell_volume [2140.3920]
_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 0.0006 0.1271 0.1604 1.0
H H1 4 0.0208 0.0325 0.8486 1.0
H H2 4 0.0374 0.1790 0.4663 1.0
H H3 4 0.0425 0.2094 0.7327 1.0
H H4 4 0.0972 0.0211 0.6279 1.0
H H5 4 0.1307 0.7262 0.4243 1.0
H H6 4 0.1798 0.1014 0.9418 1.0
H H7 4 0.2025 0.0008 0.7446 1.0
H H8 4 0.2061 0.7197 0.7125 1.0
H H9 4 0.2812 0.1863 0.4095 1.0
H H10 4 0.2839 0.2433 0.2951 1.0
H H11 4 0.3946 0.2066 0.0830 1.0
H H12 4 0.4405 0.6591 0.2545 1.0
H H13 4 0.4468 0.5625 0.9356 1.0
H H14 4 0.4734 0.6506 0.6843 1.0
C C15 4 0.0383 0.2012 0.4193 1.0
C C16 4 0.0402 0.2321 0.7795 1.0
C C17 4 0.0621 0.6012 0.3783 1.0
C C18 4 0.0754 0.5052 0.3834 1.0
C C19 4 0.1062 0.7300 0.1178 1.0
C C20 4 0.1077 0.7375 0.6878 1.0
C C21 4 0.1387 0.6611 0.4288 1.0
C C22 4 0.1683 0.0363 0.9392 1.0
C C23 4 0.1833 0.2060 0.3855 1.0
C C24 4 0.1846 0.2394 0.3170 1.0
C C25 4 0.2103 0.0248 0.6390 1.0
C C26 4 0.2277 0.6194 0.4863 1.0
C C27 4 0.2449 0.5218 0.4919 1.0
C C28 4 0.2740 0.0121 0.7086 1.0
C C29 4 0.3158 0.0428 0.5864 1.0
C C30 4 0.3380 0.5023 0.5586 1.0
C C31 4 0.3744 0.5877 0.5933 1.0
C C32 4 0.3891 0.0811 0.0924 1.0
C C33 4 0.4433 0.0158 0.7264 1.0
C C34 4 0.4505 0.5928 0.6623 1.0
C C35 4 0.4567 0.5336 0.8296 1.0
C C36 4 0.4656 0.0779 0.1621 1.0
C C37 4 0.4832 0.0488 0.6005 1.0
C C38 4 0.4895 0.6640 0.3009 1.0
C C39 4 0.4908 0.5100 0.6970 1.0
S S40 4 0.2897 0.7282 0.0740 1.0
N N41 4 0.2770 0.5395 0.8163 1.0
N N42 4 0.3139 0.6611 0.5477 1.0
O O43 4 0.2029 0.5949 0.8516 1.0
O O44 4 0.2096 0.0098 0.2708 1.0
O O45 4 0.2685 0.6732 0.0104 1.0
O O46 4 0.3589 0.1628 0.0577 1.0
O O47 4 0.4227 0.7089 0.1254 1.0
O O48 4 0.4894 0.2429 0.1743 1.0
F F49 4 0.2539 0.0561 0.5183 1.0
]
|
[0.259,0.314,0.291,0.234,0.279,0.377,0.238,0.284,0.322,0.58,0.121,0.53,0.477,0.308,0.18,0.252,0.156,0.14,0.441,0.299,1.0,0.496,0.41,0.342,0.335,0.204,0.18,0.174,0.17,0.165,0.14,0.137,0.13,0.126,0.126,0.119,0.1,0.1,0.085,0.084]
|
COD
|
2211872
|
C10H15N2O4P
|
data_[P8H120C80N16O32]
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 [Pbca]
_cell_length_a [8.6070]
_cell_length_b [28.9730]
_cell_length_c [9.4345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH15C10(NO2)2]
_chemical_formula_sum '[P8 H120 C80 N16 O32]'
_cell_volume [2352.6870]
_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 0.2059 0.0014 0.8121 1.0
H H1 8 0.0033 0.1925 0.2338 1.0
H H2 8 0.0055 0.0356 0.7901 1.0
H H3 8 0.0101 0.5812 0.0818 1.0
H H4 8 0.0297 0.0775 0.1410 1.0
H H5 8 0.0481 0.1503 0.0258 1.0
H H6 8 0.0593 0.7156 0.7514 1.0
H H7 8 0.0960 0.6473 0.2679 1.0
H H8 8 0.1214 0.7380 0.0623 1.0
H H9 8 0.1304 0.0830 0.6375 1.0
H H10 8 0.1506 0.0801 0.0338 1.0
H H11 8 0.1672 0.6431 0.7750 1.0
H H12 8 0.1910 0.0832 0.1831 1.0
H H13 8 0.2030 0.1562 0.1118 1.0
H H14 8 0.2112 0.2373 0.3876 1.0
H H15 8 0.2125 0.5031 0.0097 1.0
C C16 8 0.0092 0.1591 0.2394 1.0
C C17 8 0.0502 0.1055 0.4517 1.0
C C18 8 0.0721 0.1464 0.3827 1.0
C C19 8 0.1014 0.1418 0.1126 1.0
C C20 8 0.1281 0.7047 0.6830 1.0
C C21 8 0.1649 0.7327 0.5683 1.0
C C22 8 0.1722 0.1734 0.4720 1.0
C C23 8 0.1909 0.6616 0.6974 1.0
C C24 8 0.2082 0.1463 0.5915 1.0
C C25 8 0.2359 0.2181 0.4631 1.0
N N26 8 0.1201 0.0904 0.1182 1.0
N N27 8 0.1297 0.1053 0.5771 1.0
O O28 8 0.0738 0.0367 0.8506 1.0
O O29 8 0.1473 0.5470 0.3052 1.0
O O30 8 0.1724 0.5090 0.9330 1.0
O O31 8 0.2150 0.5174 0.6778 1.0
]
|
[0.25,0.209,0.273,0.233,0.364,0.26,0.287,0.308,0.27,0.293,0.239,0.475,0.319,0.406,0.261,0.169,0.714,0.346,0.413,0.362,1.0,0.743,0.667,0.652,0.54,0.533,0.517,0.434,0.387,0.375,0.37,0.353,0.325,0.3,0.293,0.277,0.273,0.264,0.261,0.256]
|
COD
|
2218255
|
C12H10Mn2N4O10
|
data_[Mn4H20C24N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5447]
_cell_length_b [11.1944]
_cell_length_c [10.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH5C6N2O5]
_chemical_formula_sum '[Mn4 H20 C24 N8 O20]'
_cell_volume [802.2039]
_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 0.2901 0.1722 0.0130 1.0
H H1 4 0.2189 0.6230 0.8353 1.0
H H2 4 0.2267 0.0826 0.3117 1.0
H H3 4 0.2499 0.6972 0.0428 1.0
H H4 4 0.3389 0.6192 0.3222 1.0
H H5 4 0.3629 0.6091 0.4477 1.0
C C6 4 0.0863 0.5477 0.5359 1.0
C C7 4 0.2330 0.5719 0.9065 1.0
C C8 4 0.2382 0.0506 0.3937 1.0
C C9 4 0.2496 0.6150 0.0301 1.0
C C10 4 0.2706 0.0744 0.6111 1.0
C C11 4 0.2901 0.1601 0.7255 1.0
N N12 4 0.2595 0.1250 0.4971 1.0
N N13 4 0.2656 0.5421 0.1326 1.0
O O14 4 0.0367 0.6469 0.5612 1.0
O O15 4 0.2614 0.1172 0.8190 1.0
O O16 4 0.2621 0.5165 0.5634 1.0
O O17 4 0.3314 0.2339 0.2141 1.0
O O18 4 0.3828 0.6488 0.3947 1.0
]
|
[0.322,0.176,0.325,0.49,0.174,0.58,0.668,0.325,0.506,0.451,0.421,0.552,0.482,0.54,0.324,0.471,0.657,0.449,0.588,0.525,1.0,0.404,0.275,0.234,0.232,0.223,0.179,0.171,0.152,0.15,0.146,0.14,0.139,0.137,0.13,0.129,0.127,0.126,0.121,0.121]
|
COD
|
2230716
|
C14H23NO3
|
data_[H46C28N2O6]
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 [7.3265]
_cell_length_b [8.8808]
_cell_length_c [12.1070]
_cell_angle_alpha [87.8300]
_cell_angle_beta [77.8300]
_cell_angle_gamma [83.4400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C14NO3]
_chemical_formula_sum '[H46 C28 N2 O6]'
_cell_volume [764.9220]
_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 0.0150 0.8760 0.1329 1.0
H H1 2 0.0195 0.6204 0.1260 1.0
H H2 2 0.0262 0.5156 0.6987 1.0
H H3 2 0.0323 0.6466 0.3127 1.0
H H4 2 0.0565 0.3585 0.1142 1.0
H H5 2 0.0956 0.1550 0.4615 1.0
H H6 2 0.1334 0.0121 0.1340 1.0
H H7 2 0.1710 0.9092 0.0274 1.0
H H8 2 0.1810 0.5040 0.3084 1.0
H H9 2 0.2012 0.4256 0.0157 1.0
H H10 2 0.2050 0.1645 0.3358 1.0
H H11 2 0.2232 0.0688 0.6159 1.0
H H12 2 0.2411 0.8061 0.2400 1.0
H H13 2 0.2659 0.9246 0.7735 1.0
H H14 2 0.2677 0.3533 0.1227 1.0
H H15 2 0.3110 0.1729 0.4347 1.0
H H16 2 0.3233 0.6510 0.0408 1.0
H H17 2 0.3531 0.6951 0.4292 1.0
H H18 2 0.3909 0.5944 0.1403 1.0
H H19 2 0.3951 0.5531 0.5866 1.0
H H20 2 0.4409 0.2046 0.8390 1.0
H H21 2 0.4676 0.9623 0.1507 1.0
H H22 2 0.4838 0.1430 0.9549 1.0
C C23 2 0.0733 0.5482 0.2805 1.0
C C24 2 0.1253 0.5634 0.1523 1.0
C C25 2 0.1367 0.9106 0.1084 1.0
C C26 2 0.1664 0.4115 0.0961 1.0
C C27 2 0.2132 0.1280 0.4104 1.0
C C28 2 0.2573 0.9648 0.6098 1.0
C C29 2 0.2805 0.8068 0.1574 1.0
C C30 2 0.2819 0.8953 0.5073 1.0
C C31 2 0.2841 0.8778 0.7040 1.0
C C32 2 0.3349 0.7417 0.4987 1.0
C C33 2 0.3367 0.7243 0.6973 1.0
C C34 2 0.3609 0.6570 0.5930 1.0
C C35 2 0.3735 0.6323 0.7993 1.0
C C36 2 0.4734 0.8603 0.1257 1.0
N N37 2 0.2941 0.6483 0.1168 1.0
O O38 2 0.2546 0.9683 0.4092 1.0
O O39 2 0.3476 0.7013 0.8901 1.0
O O40 2 0.4300 0.4955 0.7858 1.0
]
|
[0.283,0.288,0.307,0.199,0.168,0.187,0.278,0.311,0.569,0.25,0.282,0.276,0.457,0.417,0.335,0.307,0.58,0.49,0.293,0.481,1.0,0.99,0.87,0.77,0.747,0.632,0.471,0.429,0.367,0.347,0.314,0.308,0.308,0.281,0.262,0.241,0.239,0.22,0.193,0.177]
|
COD
|
2224439
|
C55H43AsO9P2Ru3
|
data_[As2P4H86Ru6C110O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [11.1241]
_cell_length_b [12.1660]
_cell_length_c [20.0895]
_cell_angle_alpha [91.4060]
_cell_angle_beta [101.1160]
_cell_angle_gamma [102.4730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsP2H43Ru3C55O9]
_chemical_formula_sum '[As2 P4 H86 Ru6 C110 O18]'
_cell_volume [2598.6328]
_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
[
As As0 2 0.1749 0.3469 0.2178 1.0
P P1 2 0.1494 0.1558 0.7366 1.0
P P2 2 0.3273 0.0489 0.6677 1.0
H H3 2 0.0010 0.2526 0.9720 1.0
Ru Ru4 2 0.0063 0.7394 0.7320 1.0
H H5 2 0.0087 0.5090 0.1985 1.0
H H6 2 0.0140 0.6662 0.9699 1.0
H H7 2 0.0388 0.3603 0.8782 1.0
H H8 2 0.0715 0.1733 0.1068 1.0
H H9 2 0.0808 0.2695 0.6101 1.0
H H10 2 0.0810 0.8244 0.2321 1.0
H H11 2 0.0844 0.6478 0.4338 1.0
Ru Ru12 2 0.0925 0.9768 0.7740 1.0
H H13 2 0.1301 0.7584 0.0078 1.0
H H14 2 0.1430 0.0737 0.0290 1.0
Ru Ru15 2 0.1841 0.8793 0.6700 1.0
H H16 2 0.1990 0.1724 0.6283 1.0
H H17 2 0.2149 0.0177 0.5272 1.0
H H18 2 0.2248 0.5806 0.0233 1.0
H H19 2 0.2311 0.3969 0.7348 1.0
H H20 2 0.2453 0.7416 0.2762 1.0
H H21 2 0.2462 0.6516 0.3761 1.0
H H22 2 0.2476 0.8672 0.1261 1.0
H H23 2 0.2590 0.1809 0.8823 1.0
H H24 2 0.2735 0.4520 0.1004 1.0
H H25 2 0.2764 0.0623 0.4258 1.0
H H26 2 0.2797 0.4375 0.5690 1.0
H H27 2 0.2952 0.0269 0.2000 1.0
H H28 2 0.3033 0.0187 0.9863 1.0
H H29 2 0.3142 0.2368 0.6831 1.0
H H30 2 0.3344 0.5787 0.2588 1.0
H H31 2 0.3373 0.5455 0.8129 1.0
H H32 2 0.3530 0.3477 0.5516 1.0
H H33 2 0.3560 0.2733 0.3250 1.0
H H34 2 0.3639 0.3310 0.9603 1.0
H H35 2 0.3664 0.4614 0.5156 1.0
H H36 2 0.3714 0.8101 0.4726 1.0
H H37 2 0.3731 0.7371 0.1409 1.0
H H38 2 0.4030 0.5128 0.9254 1.0
H H39 2 0.4215 0.1170 0.9885 1.0
H H40 2 0.4264 0.0237 0.0408 1.0
H H41 2 0.4281 0.3234 0.1930 1.0
H H42 2 0.4328 0.8528 0.3707 1.0
H H43 2 0.4502 0.2316 0.7721 1.0
H H44 2 0.4717 0.6429 0.5913 1.0
H H45 2 0.4720 0.0595 0.2867 1.0
H H46 2 0.4841 0.1481 0.4259 1.0
H H47 2 0.4976 0.3387 0.6553 1.0
H H48 2 0.4987 0.2243 0.1147 1.0
C C49 2 0.0160 0.2678 0.6334 1.0
C C50 2 0.0192 0.2158 0.6946 1.0
C C51 2 0.0236 0.6018 0.1171 1.0
C C52 2 0.0397 0.0278 0.8509 1.0
C C53 2 0.0521 0.5231 0.1633 1.0
C C54 2 0.0541 0.9382 0.6141 1.0
C C55 2 0.0546 0.7065 0.0128 1.0
C C56 2 0.0575 0.6128 0.7014 1.0
C C57 2 0.0779 0.0599 0.2775 1.0
C C58 2 0.0805 0.7883 0.2723 1.0
C C59 2 0.0834 0.6827 0.3931 1.0
C C60 2 0.0867 0.6247 0.0639 1.0
C C61 2 0.0998 0.2624 0.3572 1.0
C C62 2 0.1175 0.7494 0.8197 1.0
C C63 2 0.1452 0.4656 0.1573 1.0
C C64 2 0.1574 0.1832 0.1088 1.0
C C65 2 0.1795 0.7388 0.2989 1.0
C C66 2 0.1805 0.6855 0.3589 1.0
C C67 2 0.1811 0.5666 0.0584 1.0
C C68 2 0.2006 0.1234 0.0620 1.0
C C69 2 0.2078 0.7885 0.5978 1.0
C C70 2 0.2101 0.4890 0.1046 1.0
C C71 2 0.2341 0.2724 0.8002 1.0
C C72 2 0.2424 0.2578 0.1586 1.0
C C73 2 0.2500 0.1674 0.6726 1.0
C C74 2 0.2578 0.9716 0.8254 1.0
C C75 2 0.2579 0.3831 0.7800 1.0
C C76 2 0.2743 0.2539 0.8681 1.0
C C77 2 0.2947 0.8086 0.7319 1.0
C C78 2 0.2981 0.0528 0.5275 1.0
C C79 2 0.3177 0.8795 0.1614 1.0
C C80 2 0.3213 0.4723 0.8268 1.0
C C81 2 0.3259 0.4178 0.2835 1.0
C C82 2 0.3282 0.1367 0.0636 1.0
C C83 2 0.3348 0.0791 0.4666 1.0
C C84 2 0.3375 0.3440 0.9150 1.0
C C85 2 0.3467 0.9756 0.2054 1.0
C C86 2 0.3563 0.4270 0.5573 1.0
C C87 2 0.3608 0.4528 0.8941 1.0
C C88 2 0.3705 0.2731 0.1603 1.0
C C89 2 0.3718 0.5338 0.2893 1.0
C C90 2 0.3739 0.0679 0.0155 1.0
C C91 2 0.3844 0.0784 0.5891 1.0
C C92 2 0.3853 0.3513 0.3287 1.0
C C93 2 0.3933 0.8019 0.1700 1.0
C C94 2 0.4128 0.2133 0.1133 1.0
C C95 2 0.4528 0.9950 0.2574 1.0
C C96 2 0.4546 0.8444 0.4726 1.0
C C97 2 0.4591 0.1305 0.4667 1.0
C C98 2 0.4669 0.4812 0.6137 1.0
C C99 2 0.4689 0.0821 0.7340 1.0
C C100 2 0.4737 0.5833 0.3408 1.0
C C101 2 0.4884 0.4020 0.3791 1.0
C C102 2 0.4914 0.8701 0.4114 1.0
C C103 2 0.4996 0.8209 0.2222 1.0
O O104 2 0.0128 0.0656 0.8974 1.0
O O105 2 0.0185 0.0258 0.4226 1.0
O O106 2 0.0987 0.5422 0.6827 1.0
O O107 2 0.1630 0.2736 0.4102 1.0
O O108 2 0.1795 0.7393 0.8709 1.0
O O109 2 0.1816 0.0649 0.3031 1.0
O O110 2 0.2230 0.7320 0.5549 1.0
O O111 2 0.3530 0.9706 0.8592 1.0
O O112 2 0.3614 0.7605 0.7635 1.0
]
|
[0.1,0.149,0.126,0.258,0.419,0.327,0.115,0.381,0.412,0.339,0.403,0.571,0.291,0.354,0.338,0.419,0.194,0.514,0.406,0.369,1.0,0.628,0.621,0.575,0.501,0.489,0.458,0.457,0.429,0.408,0.406,0.4,0.396,0.388,0.381,0.359,0.353,0.35,0.35,0.327]
|
COD
|
2018919
|
FeH29O22S2
|
data_[Fe4H116S8O88]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.0692]
_cell_length_b [12.7108]
_cell_length_c [12.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH29(SO11)2]
_chemical_formula_sum '[Fe4 H116 S8 O88]'
_cell_volume [1976.2172]
_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 0.0000 0.0000 0.0000 1.0
H H1 8 0.0100 0.2000 0.2650 1.0
H H2 8 0.0210 0.0400 0.1900 1.0
H H3 8 0.0280 0.5640 0.6880 1.0
H H4 8 0.0450 0.1880 0.0250 1.0
H H5 8 0.0520 0.0820 0.4040 1.0
H H6 8 0.0660 0.6830 0.4610 1.0
H H7 8 0.0930 0.0980 0.4980 1.0
H H8 8 0.1130 0.1760 0.2810 1.0
H H9 8 0.1910 0.0360 0.9310 1.0
H H10 8 0.1910 0.2250 0.6046 1.0
H H11 8 0.2050 0.5920 0.1710 1.0
H H12 8 0.2070 0.0210 0.0360 1.0
H H13 8 0.2080 0.2330 0.5050 1.0
H H14 8 0.2180 0.0070 0.6870 1.0
H H15 4 0.0000 0.0000 0.5000 1.0
S S16 8 0.1870 0.6933 0.8050 1.0
O O17 8 0.0118 0.6558 0.4859 1.0
O O18 8 0.0161 0.5125 0.6533 1.0
O O19 8 0.0509 0.1509 0.2784 1.0
O O20 8 0.0722 0.0501 0.4586 1.0
O O21 8 0.0742 0.6776 0.7644 1.0
O O22 8 0.1608 0.2205 0.5481 1.0
O O23 8 0.1645 0.0140 0.9847 1.0
O O24 8 0.1801 0.7393 0.9101 1.0
O O25 8 0.1987 0.5348 0.1425 1.0
O O26 8 0.2459 0.7324 0.2352 1.0
O O27 8 0.2479 0.5934 0.8090 1.0
]
|
[0.312,0.308,0.218,0.495,0.504,0.329,0.225,0.224,0.474,0.526,0.57,0.348,0.599,0.563,0.5,0.296,0.474,0.29,0.484,0.573,1.0,0.836,0.554,0.511,0.5,0.427,0.407,0.333,0.318,0.314,0.272,0.246,0.211,0.199,0.199,0.198,0.195,0.18,0.178,0.174]
|
COD
|
2231824
|
C14H10I2N2O2
|
data_[H40C56I8N8O8]
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 [17.7495]
_cell_length_b [9.4273]
_cell_length_c [9.4684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7INO]
_chemical_formula_sum '[H40 C56 I8 N8 O8]'
_cell_volume [1543.4153]
_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 0.0615 0.0225 0.8990 1.0
H H1 4 0.2185 0.0844 0.4369 1.0
H H2 4 0.2424 0.0486 0.7128 1.0
H H3 4 0.2790 0.2217 0.0678 1.0
H H4 4 0.2836 0.5541 0.8082 1.0
H H5 4 0.3105 0.7404 0.5855 1.0
H H6 4 0.3625 0.5800 0.3076 1.0
H H7 4 0.4060 0.1719 0.0621 1.0
H H8 4 0.4075 0.0012 0.2950 1.0
H H9 4 0.4756 0.6906 0.4031 1.0
C C10 4 0.1119 0.5029 0.3973 1.0
C C11 4 0.1466 0.0503 0.7898 1.0
C C12 4 0.1529 0.5932 0.5003 1.0
C C13 4 0.2203 0.0131 0.7858 1.0
C C14 4 0.2290 0.6333 0.4978 1.0
C C15 4 0.2625 0.5770 0.3893 1.0
C C16 4 0.2694 0.1061 0.4356 1.0
C C17 4 0.3052 0.2223 0.5138 1.0
C C18 4 0.3079 0.0245 0.3577 1.0
C C19 4 0.3421 0.6120 0.3841 1.0
C C20 4 0.3807 0.2479 0.0092 1.0
C C21 4 0.3821 0.0564 0.3509 1.0
C C22 4 0.4189 0.1704 0.4272 1.0
C C23 4 0.4996 0.2036 0.4137 1.0
I I24 4 0.0814 0.1825 0.6310 1.0
I I25 4 0.1026 0.6697 0.6622 1.0
N N26 4 0.3831 0.6863 0.4842 1.0
N N27 4 0.4572 0.7182 0.4750 1.0
O O28 4 0.2654 0.7255 0.5982 1.0
O O29 4 0.4753 0.6648 0.1911 1.0
]
|
[0.256,0.238,0.536,0.336,0.652,0.238,0.44,0.699,0.285,0.214,0.488,0.251,0.464,0.154,0.424,0.371,0.917,0.591,0.818,0.336,1.0,0.706,0.688,0.681,0.499,0.459,0.441,0.439,0.401,0.367,0.353,0.336,0.3,0.279,0.274,0.273,0.263,0.24,0.236,0.234]
|
COD
|
2021694
|
C8H6ClF3N2OS
|
data_[H24C32S4N8Cl4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7370]
_cell_length_b [8.5260]
_cell_length_c [7.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8SN2ClOF3]
_chemical_formula_sum '[H24 C32 S4 N8 Cl4 O4 F12]'
_cell_volume [1024.0500]
_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 0.0040 0.0460 0.2460 1.0
H H1 4 0.0510 0.1040 0.8190 1.0
H H2 4 0.1770 0.0864 0.0374 1.0
H H3 4 0.2253 0.0095 0.6492 1.0
H H4 4 0.3222 0.0134 0.2567 1.0
H H5 4 0.4050 0.6996 0.8889 1.0
C C6 4 0.1005 0.5799 0.4278 1.0
C C7 4 0.1975 0.7225 0.0902 1.0
C C8 4 0.2266 0.6230 0.6236 1.0
C C9 4 0.2447 0.5955 0.1695 1.0
C C10 4 0.3029 0.5914 0.7342 1.0
C C11 4 0.3213 0.6311 0.2791 1.0
C C12 4 0.3515 0.7175 0.8127 1.0
C C13 4 0.4151 0.0835 0.7748 1.0
S S14 4 0.0986 0.7166 0.9475 1.0
N N15 4 0.0427 0.0003 0.8216 1.0
N N16 4 0.1688 0.5156 0.5297 1.0
Cl Cl17 4 0.1232 0.1679 0.3907 1.0
O O18 4 0.3711 0.5070 0.3688 1.0
F F19 4 0.3640 0.1687 0.6555 1.0
F F20 4 0.4624 0.1822 0.8833 1.0
F F21 4 0.4660 0.0022 0.6932 1.0
]
|
[0.389,0.197,0.407,0.521,0.912,0.529,0.639,0.834,0.267,0.355,0.383,0.661,0.984,0.823,0.389,0.543,0.164,0.567,0.711,0.989,1.0,0.289,0.248,0.214,0.192,0.176,0.173,0.173,0.143,0.136,0.131,0.117,0.114,0.113,0.112,0.106,0.1,0.092,0.077,0.076]
|
COD
|
2103610
|
C20H24N6O12
|
data_[H48C40N12O24]
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 [6.0665]
_cell_length_b [9.0635]
_cell_length_c [21.8452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10(NO2)3]
_chemical_formula_sum '[H48 C40 N12 O24]'
_cell_volume [1200.3759]
_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 0.1781 0.0934 0.7531 1.0
H H1 4 0.1802 0.1813 0.0215 1.0
H H2 4 0.2131 0.1585 0.4924 1.0
H H3 4 0.2689 0.7262 0.0698 1.0
H H4 4 0.2821 0.0781 0.1368 1.0
H H5 4 0.2890 0.5467 0.5211 1.0
H H6 4 0.2986 0.6536 0.0038 1.0
H H7 4 0.3575 0.2073 0.5517 1.0
H H8 4 0.3681 0.1078 0.3220 1.0
H H9 4 0.3817 0.5902 0.4557 1.0
H H10 4 0.3910 0.1677 0.9364 1.0
H H11 4 0.4520 0.6016 0.0609 1.0
C C12 4 0.0317 0.5161 0.6834 1.0
C C13 4 0.0423 0.0436 0.7584 1.0
C C14 4 0.0854 0.0028 0.2920 1.0
C C15 4 0.0987 0.0678 0.8730 1.0
C C16 4 0.2296 0.0588 0.1764 1.0
C C17 4 0.2826 0.0772 0.2870 1.0
C C18 4 0.2880 0.2414 0.5131 1.0
C C19 4 0.3486 0.1045 0.2281 1.0
C C20 4 0.3758 0.6859 0.0417 1.0
C C21 4 0.4248 0.5677 0.4988 1.0
N N22 4 0.0066 0.5283 0.8534 1.0
N N23 4 0.4452 0.6877 0.2797 1.0
N N24 4 0.4601 0.1981 0.9729 1.0
O O25 4 0.0142 0.0503 0.9234 1.0
O O26 4 0.1290 0.0009 0.3978 1.0
O O27 4 0.1780 0.0814 0.6427 1.0
O O28 4 0.2861 0.1243 0.8643 1.0
O O29 4 0.3364 0.7198 0.2331 1.0
O O30 4 0.3930 0.7200 0.3317 1.0
]
|
[0.381,0.284,0.503,0.476,0.415,0.66,0.498,0.263,0.559,0.315,0.444,0.37,0.345,0.421,0.381,0.277,0.682,0.364,0.442,0.495,1.0,0.98,0.632,0.615,0.594,0.58,0.53,0.499,0.49,0.441,0.44,0.433,0.422,0.421,0.407,0.406,0.37,0.359,0.35,0.35]
|
COD
|
2233349
|
C20H22O6
|
data_[H88C80O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3111]
_cell_length_b [13.8493]
_cell_length_c [15.8870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10O3]
_chemical_formula_sum '[H88 C80 O24]'
_cell_volume [1791.3675]
_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 0.0141 0.6236 0.4885 1.0
H H1 4 0.0483 0.7347 0.4853 1.0
H H2 4 0.0523 0.6643 0.8232 1.0
H H3 4 0.0697 0.7239 0.3123 1.0
H H4 4 0.1204 0.7052 0.7452 1.0
H H5 4 0.1280 0.1943 0.0515 1.0
H H6 4 0.1538 0.1455 0.5208 1.0
H H7 4 0.1629 0.5263 0.6832 1.0
H H8 4 0.1839 0.0297 0.7423 1.0
H H9 4 0.1993 0.0323 0.8872 1.0
H H10 4 0.1994 0.0281 0.6037 1.0
H H11 4 0.2508 0.0270 0.1180 1.0
H H12 4 0.2675 0.5192 0.8338 1.0
H H13 4 0.3501 0.5010 0.7093 1.0
H H14 4 0.3597 0.6450 0.1231 1.0
H H15 4 0.3598 0.2141 0.6637 1.0
H H16 4 0.3821 0.7169 0.5336 1.0
H H17 4 0.4147 0.6445 0.6110 1.0
H H18 4 0.4195 0.1399 0.7379 1.0
H H19 4 0.4585 0.1534 0.9495 1.0
H H20 4 0.4670 0.7109 0.4104 1.0
H H21 4 0.4751 0.6579 0.8321 1.0
C C22 4 0.0313 0.1868 0.0075 1.0
C C23 4 0.0442 0.7160 0.7824 1.0
C C24 4 0.1279 0.2137 0.4067 1.0
C C25 4 0.1453 0.2028 0.3222 1.0
C C26 4 0.1647 0.1379 0.4641 1.0
C C27 4 0.1956 0.1147 0.2948 1.0
C C28 4 0.2178 0.0507 0.4369 1.0
C C29 4 0.2324 0.0396 0.3521 1.0
C C30 4 0.2416 0.5189 0.2758 1.0
C C31 4 0.2455 0.0203 0.1775 1.0
C C32 4 0.2505 0.5168 0.3624 1.0
C C33 4 0.2513 0.5256 0.0862 1.0
C C34 4 0.2622 0.5339 0.9957 1.0
C C35 4 0.3124 0.5915 0.1439 1.0
C C36 4 0.3155 0.5912 0.2353 1.0
C C37 4 0.3368 0.5885 0.4133 1.0
C C38 4 0.3969 0.6645 0.2881 1.0
C C39 4 0.4097 0.6626 0.3763 1.0
C C40 4 0.4271 0.6551 0.5530 1.0
C C41 4 0.4542 0.1875 0.7014 1.0
O O42 4 0.0724 0.1980 0.9266 1.0
O O43 4 0.1172 0.2199 0.7671 1.0
O O44 4 0.2054 0.1106 0.2100 1.0
O O45 4 0.3078 0.6084 0.9674 1.0
O O46 4 0.3423 0.5813 0.4990 1.0
O O47 4 0.4591 0.7376 0.2473 1.0
]
|
[0.282,0.253,0.248,0.242,0.278,0.155,0.254,0.192,0.205,0.578,0.413,0.321,0.293,0.448,0.246,0.323,0.498,0.543,0.265,0.3,1.0,0.768,0.345,0.327,0.272,0.256,0.252,0.183,0.18,0.167,0.162,0.152,0.149,0.141,0.122,0.114,0.113,0.111,0.107,0.106]
|
COD
|
2228848
|
C12H11F2N3O2
|
data_[H44C48N12O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4540]
_cell_length_b [10.9630]
_cell_length_c [12.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12N3(OF)2]
_chemical_formula_sum '[H44 C48 N12 O8 F8]'
_cell_volume [1259.0604]
_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 0.0426 0.6459 0.2644 1.0
H H1 4 0.1482 0.5373 0.4559 1.0
H H2 4 0.1641 0.5376 0.5849 1.0
H H3 4 0.1796 0.1462 0.6049 1.0
H H4 4 0.2056 0.1527 0.0162 1.0
H H5 4 0.2252 0.5220 0.2146 1.0
H H6 4 0.2857 0.5901 0.5163 1.0
H H7 4 0.2977 0.6324 0.9815 1.0
H H8 4 0.3404 0.1012 0.0822 1.0
H H9 4 0.3462 0.5070 0.9342 1.0
H H10 4 0.4985 0.5247 0.7572 1.0
C C11 4 0.0243 0.5767 0.2217 1.0
C C12 4 0.0322 0.6229 0.9067 1.0
C C13 4 0.1060 0.0969 0.6262 1.0
C C14 4 0.1113 0.0456 0.3122 1.0
C C15 4 0.1325 0.5034 0.1910 1.0
C C16 4 0.1466 0.5541 0.8786 1.0
C C17 4 0.2137 0.5286 0.5186 1.0
C C18 4 0.2781 0.0900 0.0169 1.0
C C19 4 0.2968 0.5824 0.9157 1.0
C C20 4 0.4248 0.2059 0.9032 1.0
C C21 4 0.4621 0.6034 0.7603 1.0
C C22 4 0.4907 0.6999 0.6941 1.0
N N23 4 0.3442 0.7343 0.3102 1.0
N N24 4 0.3708 0.6465 0.8306 1.0
N N25 4 0.4171 0.7018 0.2272 1.0
O O26 4 0.3594 0.1004 0.9180 1.0
O O27 4 0.4165 0.2078 0.4634 1.0
F F28 4 0.0585 0.7212 0.9717 1.0
F F29 4 0.2187 0.1161 0.2800 1.0
]
|
[0.287,0.26,0.198,0.304,0.208,0.272,0.225,0.273,0.162,0.217,0.276,0.375,0.364,0.268,0.315,0.292,0.317,0.188,0.445,0.563,1.0,0.968,0.926,0.843,0.835,0.665,0.649,0.593,0.523,0.499,0.431,0.405,0.387,0.367,0.318,0.315,0.278,0.278,0.269,0.234]
|
COD
|
2236619
|
C16H12N2O4
|
data_[H48C64N8O16]
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 [7.4010]
_cell_length_b [16.5890]
_cell_length_c [11.7620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NO2]
_chemical_formula_sum '[H48 C64 N8 O16]'
_cell_volume [1343.3217]
_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 0.0285 0.1307 0.8120 1.0
H H1 4 0.0545 0.5707 0.3993 1.0
H H2 4 0.1357 0.2151 0.0458 1.0
H H3 4 0.1472 0.5018 0.0849 1.0
H H4 4 0.1855 0.6465 0.2833 1.0
H H5 4 0.2128 0.7172 0.0586 1.0
H H6 4 0.2355 0.1434 0.3043 1.0
H H7 4 0.2394 0.5302 0.5945 1.0
H H8 4 0.3778 0.2220 0.7334 1.0
H H9 4 0.4032 0.7336 0.7480 1.0
H H10 4 0.4224 0.5789 0.8561 1.0
H H11 4 0.4312 0.0576 0.8220 1.0
C C12 4 0.0929 0.6546 0.8395 1.0
C C13 4 0.1854 0.5845 0.4315 1.0
C C14 4 0.2146 0.0589 0.4865 1.0
C C15 4 0.2434 0.1894 0.0396 1.0
C C16 4 0.2615 0.6292 0.3615 1.0
C C17 4 0.2869 0.6488 0.9407 1.0
C C18 4 0.2977 0.5590 0.5494 1.0
C C19 4 0.3157 0.6890 0.0499 1.0
C C20 4 0.3556 0.1449 0.3681 1.0
C C21 4 0.3810 0.1039 0.4758 1.0
C C22 4 0.4266 0.1210 0.9694 1.0
C C23 4 0.4398 0.6061 0.9285 1.0
C C24 4 0.4574 0.6472 0.4137 1.0
C C25 4 0.4772 0.2379 0.2413 1.0
C C26 4 0.4929 0.6883 0.1457 1.0
C C27 4 0.4931 0.5757 0.6002 1.0
N N28 4 0.2371 0.1474 0.9432 1.0
N N29 4 0.4202 0.1913 0.1280 1.0
O O30 4 0.0442 0.1851 0.6455 1.0
O O31 4 0.0550 0.0580 0.4015 1.0
O O32 4 0.0865 0.6249 0.7368 1.0
O O33 4 0.2499 0.0212 0.5890 1.0
]
|
[0.357,0.372,0.363,0.396,0.118,0.303,0.182,0.782,0.138,0.303,0.46,0.428,0.492,0.762,0.216,0.488,0.263,0.313,0.554,0.204,1.0,0.639,0.393,0.386,0.304,0.216,0.178,0.157,0.117,0.116,0.092,0.087,0.085,0.079,0.074,0.07,0.067,0.062,0.061,0.059]
|
COD
|
2226872
|
C17H18O3S
|
data_[H72C68S4O12]
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 [9.1821]
_cell_length_b [8.3529]
_cell_length_c [21.6352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C17SO3]
_chemical_formula_sum '[H72 C68 S4 O12]'
_cell_volume [1555.2715]
_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 0.0203 0.5271 0.3123 1.0
H H1 4 0.0272 0.1168 0.9026 1.0
H H2 4 0.0943 0.0690 0.6567 0.8
H H3 4 0.0947 0.1528 0.6639 0.2
H H4 4 0.1481 0.0268 0.2953 1.0
H H5 4 0.1652 0.0235 0.6299 0.2
H H6 4 0.1663 0.2338 0.6478 0.8
H H7 4 0.1736 0.1869 0.2626 1.0
H H8 4 0.1765 0.7177 0.5827 1.0
H H9 4 0.2127 0.0772 0.6192 0.8
H H10 4 0.2134 0.2036 0.6300 0.2
H H11 4 0.2220 0.1751 0.3395 1.0
H H12 4 0.3297 0.0325 0.9666 1.0
H H13 4 0.3769 0.5287 0.6770 1.0
H H14 4 0.4300 0.5231 0.7541 1.0
H H15 4 0.4514 0.5177 0.0714 1.0
H H16 4 0.4588 0.6849 0.1052 1.0
H H17 4 0.4714 0.6113 0.4129 1.0
H H18 4 0.4784 0.6676 0.7192 1.0
H H19 4 0.4880 0.7395 0.8258 1.0
H H20 4 0.4945 0.6711 0.0397 1.0
C C21 4 0.0024 0.6581 0.9363 1.0
C C22 4 0.0043 0.7382 0.9919 1.0
C C23 4 0.1141 0.5747 0.3153 1.0
C C24 4 0.1203 0.1089 0.9380 1.0
C C25 4 0.1237 0.6644 0.2635 1.0
C C26 4 0.1296 0.1322 0.6277 1.0
C C27 4 0.1332 0.1829 0.0018 1.0
C C28 4 0.1474 0.1415 0.2982 1.0
C C29 4 0.1550 0.7346 0.0417 1.0
C C30 4 0.2381 0.0318 0.9302 1.0
C C31 4 0.2452 0.5544 0.3727 1.0
C C32 4 0.2633 0.6569 0.0245 1.0
C C33 4 0.2653 0.7356 0.2675 1.0
C C34 4 0.3836 0.6245 0.3754 1.0
C C35 4 0.3938 0.7145 0.3231 1.0
C C36 4 0.3976 0.5919 0.7162 1.0
C C37 4 0.4322 0.6302 0.0637 1.0
S S38 4 0.1817 0.5825 0.9460 1.0
O O39 4 0.0026 0.6941 0.2062 1.0
O O40 4 0.2555 0.1767 0.0484 1.0
O O41 4 0.2601 0.6752 0.7135 1.0
]
|
[0.307,0.303,0.215,0.463,0.321,0.577,0.393,0.556,0.256,0.271,0.254,0.555,0.494,0.266,0.236,0.484,0.187,0.354,0.259,0.523,1.0,0.937,0.925,0.882,0.769,0.75,0.746,0.734,0.724,0.711,0.705,0.69,0.628,0.51,0.489,0.488,0.485,0.484,0.483,0.478]
|
COD
|
2105876
|
C6H12Cl2PdS3
|
data_[H48Pd4C24S12Cl8]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2357]
_cell_length_b [11.6920]
_cell_length_c [11.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12PdC6S3Cl2]
_chemical_formula_sum '[H48 Pd4 C24 S12 Cl8]'
_cell_volume [999.4705]
_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 0.0202 0.5580 0.7793 1.0
H H1 4 0.0317 0.3992 0.5697 1.0
H H2 4 0.0490 0.5813 0.4876 1.0
H H3 4 0.0568 0.3904 0.4387 1.0
Pd Pd4 4 0.0674 0.1236 0.3857 1.0
H H5 4 0.0898 0.7545 0.4448 1.0
H H6 4 0.1069 0.2148 0.6708 1.0
H H7 4 0.1254 0.0549 0.0863 1.0
H H8 4 0.1340 0.9822 0.6650 1.0
H H9 4 0.1425 0.3795 0.0780 1.0
H H10 4 0.1482 0.3479 0.9498 1.0
H H11 4 0.1567 0.8116 0.5571 1.0
H H12 4 0.2223 0.8611 0.1999 1.0
C C13 4 0.0296 0.9120 0.0022 1.0
C C14 4 0.0590 0.0500 0.6549 1.0
C C15 4 0.0680 0.0410 0.0134 1.0
C C16 4 0.0774 0.3890 0.0067 1.0
C C17 4 0.1107 0.8280 0.4816 1.0
C C18 4 0.1770 0.1490 0.6463 1.0
S S19 4 0.0831 0.5342 0.9716 1.0
S S20 4 0.2128 0.0988 0.9055 1.0
S S21 4 0.2216 0.8176 0.0098 1.0
Cl Cl22 4 0.1718 0.5719 0.2358 1.0
Cl Cl23 4 0.2180 0.2383 0.2531 1.0
]
|
[0.707,0.413,0.636,0.405,0.405,0.413,0.633,0.633,0.512,0.512,0.375,0.628,0.713,0.498,0.498,0.18,0.385,0.513,0.18,0.385,1.0,0.612,0.605,0.604,0.595,0.589,0.556,0.552,0.515,0.506,0.494,0.484,0.446,0.435,0.434,0.428,0.425,0.424,0.42,0.406]
|
COD
|
2201828
|
C9H8N2O5
|
data_[H32C36N8O20]
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 [7.2372]
_cell_length_b [13.3960]
_cell_length_c [9.5519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9N2O5]
_chemical_formula_sum '[H32 C36 N8 O20]'
_cell_volume [926.0522]
_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 0.0079 0.1426 0.4221 1.0
H H1 4 0.0086 0.7412 0.7436 1.0
H H2 4 0.1600 0.2085 0.1724 1.0
H H3 4 0.1915 0.1006 0.3475 1.0
H H4 4 0.2897 0.6045 0.8471 1.0
H H5 4 0.3373 0.7280 0.6970 1.0
H H6 4 0.4663 0.6387 0.9373 1.0
H H7 4 0.4927 0.2343 0.2081 1.0
C C8 4 0.0392 0.1954 0.2175 1.0
C C9 4 0.0464 0.5275 0.2173 1.0
C C10 4 0.0597 0.1175 0.3329 1.0
C C11 4 0.0950 0.6526 0.3865 1.0
C C12 4 0.2574 0.0092 0.9194 1.0
C C13 4 0.4116 0.1701 0.8664 1.0
C C14 4 0.4228 0.6212 0.8422 1.0
C C15 4 0.4549 0.7076 0.7416 1.0
C C16 4 0.4689 0.0345 0.7148 1.0
N N17 4 0.1404 0.5549 0.3421 1.0
N N18 4 0.3724 0.0689 0.8355 1.0
O O19 4 0.0525 0.0545 0.6669 1.0
O O20 4 0.1600 0.6920 0.4891 1.0
O O21 4 0.2576 0.0128 0.0450 1.0
O O22 4 0.3431 0.2154 0.9615 1.0
O O23 4 0.4621 0.5499 0.1727 1.0
]
|
[0.311,0.311,0.534,0.258,0.258,0.352,0.273,0.352,0.302,0.302,0.244,0.556,0.206,0.556,0.2,0.147,0.2,0.328,0.328,0.418,1.0,0.942,0.513,0.409,0.405,0.371,0.37,0.369,0.362,0.358,0.297,0.247,0.247,0.244,0.243,0.241,0.227,0.208,0.201,0.175]
|
COD
|
2017679
|
C20H17N3
|
data_[H68C80N12]
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 [13.2312]
_cell_length_b [10.4394]
_cell_length_c [11.7282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C20N3]
_chemical_formula_sum '[H68 C80 N12]'
_cell_volume [1612.4600]
_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 0.0350 0.1457 0.6642 1.0
H H1 4 0.0489 0.6917 0.5221 1.0
H H2 4 0.0678 0.5876 0.6943 1.0
H H3 4 0.1451 0.5586 0.0111 1.0
H H4 4 0.1569 0.1971 0.2044 1.0
H H5 4 0.1635 0.5733 0.2890 1.0
H H6 4 0.1920 0.0723 0.9365 1.0
H H7 4 0.2140 0.7173 0.8150 1.0
H H8 4 0.2158 0.0445 0.5775 1.0
H H9 4 0.2703 0.0067 0.1107 1.0
H H10 4 0.3217 0.7031 0.6368 1.0
H H11 4 0.3241 0.1610 0.7578 1.0
H H12 4 0.3487 0.5863 0.0662 1.0
H H13 4 0.3713 0.2428 0.0941 1.0
H H14 4 0.4213 0.5014 0.3417 1.0
H H15 4 0.4292 0.0609 0.2297 1.0
H H16 4 0.4772 0.7026 0.9784 1.0
C C17 4 0.0063 0.7139 0.5775 1.0
C C18 4 0.0190 0.6513 0.6810 1.0
C C19 4 0.0425 0.1851 0.7357 1.0
C C20 4 0.1150 0.2220 0.2597 1.0
C C21 4 0.1251 0.1656 0.3675 1.0
C C22 4 0.1953 0.5994 0.3593 1.0
C C23 4 0.2037 0.0713 0.4026 1.0
C C24 4 0.2066 0.5083 0.0093 1.0
C C25 4 0.2122 0.5125 0.4472 1.0
C C26 4 0.2254 0.7247 0.3751 1.0
C C27 4 0.2590 0.5517 0.5509 1.0
C C28 4 0.2723 0.7343 0.9791 1.0
C C29 4 0.2894 0.6775 0.5666 1.0
C C30 4 0.3001 0.5951 0.9980 1.0
C C31 4 0.3834 0.1359 0.7273 1.0
C C32 4 0.4127 0.1948 0.6306 1.0
C C33 4 0.4352 0.5682 0.8583 1.0
C C34 4 0.4420 0.0405 0.7780 1.0
C C35 4 0.4680 0.5053 0.7644 1.0
C C36 4 0.4965 0.6621 0.9133 1.0
N N37 4 0.0634 0.1953 0.4486 1.0
N N38 4 0.2809 0.0537 0.3447 1.0
N N39 4 0.3422 0.5374 0.8981 1.0
]
|
[0.332,0.46,0.363,0.668,0.265,0.459,0.344,0.613,0.529,0.4,0.384,0.598,0.337,0.521,0.567,0.739,0.191,0.332,0.344,0.34,1.0,0.995,0.984,0.837,0.771,0.681,0.658,0.624,0.575,0.522,0.486,0.464,0.437,0.426,0.419,0.413,0.4,0.399,0.387,0.361]
|
COD
|
2222843
|
C25H23N3O5S
|
data_[H92C100S4N12O20]
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 [13.0474]
_cell_length_b [9.6809]
_cell_length_c [18.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C25SN3O5]
_chemical_formula_sum '[H92 C100 S4 N12 O20]'
_cell_volume [2286.9347]
_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 0.0687 0.1537 0.9756 1.0
H H1 4 0.0993 0.1622 0.4017 1.0
H H2 4 0.1165 0.5764 0.5291 1.0
H H3 4 0.1336 0.6721 0.9489 1.0
H H4 4 0.1393 0.6360 0.2924 1.0
H H5 4 0.1425 0.5692 0.8838 1.0
H H6 4 0.1467 0.0764 0.8498 1.0
H H7 4 0.1580 0.1175 0.6554 1.0
H H8 4 0.1656 0.6437 0.7448 1.0
H H9 4 0.1832 0.6857 0.5769 1.0
H H10 4 0.1883 0.5651 0.0804 1.0
H H11 4 0.2411 0.6082 0.9384 1.0
H H12 4 0.2465 0.5933 0.4640 1.0
H H13 4 0.2653 0.0614 0.2197 1.0
H H14 4 0.2783 0.6328 0.7871 1.0
H H15 4 0.2803 0.2272 0.8381 1.0
H H16 4 0.2888 0.0285 0.0165 1.0
H H17 4 0.3266 0.5371 0.6731 1.0
H H18 4 0.3587 0.2190 0.6055 1.0
H H19 4 0.3722 0.1119 0.4946 1.0
H H20 4 0.3909 0.5533 0.4167 1.0
H H21 4 0.4059 0.1669 0.7658 1.0
H H22 4 0.4789 0.1163 0.1501 1.0
C C23 4 0.0931 0.2366 0.9969 1.0
C C24 4 0.1111 0.2493 0.0730 1.0
C C25 4 0.1115 0.1530 0.4528 1.0
C C26 4 0.1464 0.1272 0.6044 1.0
C C27 4 0.1477 0.0285 0.4833 1.0
C C28 4 0.1643 0.0179 0.5591 1.0
C C29 4 0.1681 0.5912 0.9341 1.0
C C30 4 0.1814 0.5902 0.5607 1.0
C C31 4 0.1928 0.5752 0.2864 1.0
C C32 4 0.1978 0.0518 0.8211 1.0
C C33 4 0.2383 0.6420 0.7387 1.0
C C34 4 0.2601 0.5222 0.6902 1.0
C C35 4 0.2673 0.6122 0.2427 1.0
C C36 4 0.2686 0.5680 0.5150 1.0
C C37 4 0.2771 0.1424 0.8140 1.0
C C38 4 0.3482 0.5205 0.2342 1.0
C C39 4 0.3521 0.1060 0.7707 1.0
C C40 4 0.4120 0.2424 0.5787 1.0
C C41 4 0.4204 0.1787 0.5123 1.0
C C42 4 0.4283 0.5545 0.1885 1.0
C C43 4 0.4288 0.6852 0.5018 1.0
C C44 4 0.4379 0.6213 0.4348 1.0
C C45 4 0.4837 0.1585 0.1050 1.0
C C46 4 0.4950 0.6389 0.0978 1.0
C C47 4 0.4997 0.2125 0.4713 1.0
S S48 4 0.0878 0.1073 0.1291 1.0
N N49 4 0.1818 0.5014 0.6259 1.0
N N50 4 0.4308 0.0766 0.3610 1.0
N N51 4 0.4751 0.0209 0.3010 1.0
O O52 4 0.0056 0.5449 0.4062 1.0
O O53 4 0.0924 0.1535 0.2037 1.0
O O54 4 0.2658 0.7337 0.2041 1.0
O O55 4 0.3545 0.6528 0.5451 1.0
O O56 4 0.4035 0.6286 0.1255 1.0
]
|
[0.215,0.231,0.265,0.307,0.259,0.316,0.326,0.285,0.299,0.149,0.217,0.314,0.173,0.359,0.453,0.285,0.427,0.227,0.323,0.441,1.0,0.661,0.62,0.589,0.56,0.541,0.504,0.486,0.479,0.432,0.3,0.289,0.281,0.263,0.252,0.248,0.245,0.238,0.229,0.217]
|
COD
|
2224960
|
C9H11ClN2O8
|
data_[H22C18N4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4737]
_cell_length_b [7.7676]
_cell_length_c [11.8234]
_cell_angle_alpha [94.9730]
_cell_angle_beta [99.0930]
_cell_angle_gamma [115.5740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C9N2ClO8]
_chemical_formula_sum '[H22 C18 N4 Cl2 O16]'
_cell_volume [602.0372]
_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 0.0329 0.9470 0.0868 1.0
H H1 2 0.1113 0.8435 0.7192 1.0
H H2 2 0.1288 0.5758 0.7975 1.0
H H3 2 0.2319 0.5640 0.6101 1.0
H H4 2 0.2496 0.6513 0.9157 1.0
H H5 2 0.2965 0.0492 0.7601 1.0
H H6 2 0.3046 0.9147 0.2423 1.0
H H7 2 0.3209 0.5680 0.8288 1.0
H H8 2 0.3309 0.1630 0.5630 1.0
H H9 2 0.3672 0.5716 0.4464 1.0
H H10 2 0.4758 0.9172 0.8736 1.0
C C11 2 0.1346 0.9602 0.8843 1.0
C C12 2 0.2224 0.9260 0.7839 1.0
C C13 2 0.2944 0.0167 0.4037 1.0
C C14 2 0.3526 0.6697 0.6070 1.0
C C15 2 0.3637 0.8336 0.8082 1.0
C C16 2 0.3711 0.0183 0.3040 1.0
C C17 2 0.3868 0.1673 0.4978 1.0
C C18 2 0.4334 0.6745 0.5085 1.0
C C19 2 0.4515 0.8228 0.7016 1.0
N N20 2 0.1108 0.8437 0.4099 1.0
N N21 2 0.2545 0.6370 0.8409 1.0
Cl Cl22 2 0.3369 0.5087 0.1498 1.0
O O23 2 0.0179 0.0422 0.8581 1.0
O O24 2 0.0311 0.7123 0.3251 1.0
O O25 2 0.0465 0.8349 0.4995 1.0
O O26 2 0.1711 0.9150 0.9792 1.0
O O27 2 0.1880 0.4364 0.2198 1.0
O O28 2 0.3095 0.6550 0.0921 1.0
O O29 2 0.3180 0.3539 0.0655 1.0
O O30 2 0.4618 0.4040 0.7754 1.0
]
|
[0.236,0.324,0.25,0.308,0.283,0.224,0.448,0.258,0.285,0.407,0.552,0.352,0.265,0.434,0.316,0.294,0.818,0.269,0.313,0.403,1.0,0.882,0.632,0.513,0.486,0.458,0.353,0.352,0.33,0.307,0.277,0.272,0.261,0.254,0.251,0.242,0.238,0.228,0.221,0.22]
|
COD
|
2220677
|
C9H11N3S2
|
data_[H44C36S8N12]
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 [6.8130]
_cell_length_b [17.1190]
_cell_length_c [9.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9S2N3]
_chemical_formula_sum '[H44 C36 S8 N12]'
_cell_volume [1127.7141]
_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 0.0536 0.7077 0.0974 1.0
H H1 4 0.0760 0.6381 0.8662 0.538
H H2 4 0.1399 0.0469 0.8067 1.0
H H3 4 0.1684 0.0325 0.0868 1.0
H H4 4 0.1759 0.1403 0.2980 1.0
H H5 4 0.1795 0.5261 0.2201 1.0
H H6 4 0.3190 0.1744 0.8575 1.0
H H7 4 0.3451 0.0383 0.4862 0.462
H H8 4 0.3452 0.7257 0.7463 1.0
H H9 4 0.4512 0.2017 0.6603 1.0
H H10 4 0.4631 0.2237 0.2538 1.0
H H11 4 0.4782 0.6990 0.5485 1.0
C C12 4 0.0180 0.1272 0.5790 0.538
C C13 4 0.0234 0.1655 0.4411 1.0
C C14 4 0.1565 0.1283 0.3866 1.0
C C15 4 0.1684 0.0747 0.6115 1.0
C C16 4 0.2182 0.0277 0.7411 1.0
C C17 4 0.2430 0.0727 0.4970 0.462
C C18 4 0.2730 0.5727 0.5846 1.0
C C19 4 0.4331 0.0297 0.8070 1.0
C C20 4 0.4628 0.1752 0.8638 1.0
C C21 4 0.4875 0.7242 0.7527 1.0
S S22 4 0.0016 0.6482 0.9087 0.462
S S23 4 0.0862 0.6290 0.5036 1.0
S S24 4 0.2844 0.0621 0.4747 0.538
N N25 4 0.2725 0.0035 0.1098 1.0
N N26 4 0.4538 0.0317 0.1760 1.0
N N27 4 0.4644 0.5950 0.6394 1.0
]
|
[0.187,0.237,0.467,0.235,0.43,0.187,0.393,0.397,0.471,0.28,0.354,0.454,0.413,0.115,0.888,0.298,0.465,0.482,0.432,0.573,1.0,0.953,0.6,0.582,0.535,0.298,0.291,0.259,0.246,0.219,0.188,0.166,0.157,0.151,0.15,0.147,0.145,0.139,0.13,0.119]
|
COD
|
2209701
|
C12H9ClN2O4
|
data_[H18C24N4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8054]
_cell_length_b [9.7780]
_cell_length_c [10.6280]
_cell_angle_alpha [93.1600]
_cell_angle_beta [101.4100]
_cell_angle_gamma [98.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C12N2ClO4]
_chemical_formula_sum '[H18 C24 N4 Cl2 O8]'
_cell_volume [583.3650]
_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 0.0081 0.4713 0.8395 1.0
H H1 2 0.0227 0.8707 0.9625 1.0
H H2 2 0.0234 0.4654 0.6243 1.0
H H3 2 0.1372 0.2119 0.5823 1.0
H H4 2 0.1986 0.9116 0.5543 1.0
H H5 2 0.2133 0.9335 0.7724 1.0
H H6 2 0.2851 0.2420 0.9646 1.0
H H7 2 0.3148 0.6004 0.9898 1.0
H H8 2 0.4260 0.3160 0.4901 1.0
C C9 2 0.0727 0.8693 0.5877 1.0
C C10 2 0.0822 0.8808 0.7176 1.0
C C11 2 0.1047 0.1866 0.2308 1.0
C C12 2 0.1050 0.1806 0.0958 1.0
C C13 2 0.1266 0.2059 0.4936 1.0
C C14 2 0.1374 0.5205 0.8137 1.0
C C15 2 0.1489 0.5176 0.6834 1.0
C C16 2 0.2879 0.2482 0.0526 1.0
C C17 2 0.2992 0.2653 0.3168 1.0
C C18 2 0.3192 0.5970 0.9027 1.0
C C19 2 0.4874 0.3299 0.1389 1.0
C C20 2 0.4937 0.3400 0.2722 1.0
N N21 2 0.3020 0.2695 0.4449 1.0
N N22 2 0.3268 0.5842 0.6388 1.0
Cl Cl23 2 0.3191 0.8263 0.2625 1.0
O O24 2 0.0667 0.8164 0.2337 1.0
O O25 2 0.3823 0.6960 0.2983 1.0
O O26 2 0.4066 0.8645 0.1512 1.0
O O27 2 0.4198 0.9298 0.3656 1.0
]
|
[0.273,0.331,0.259,0.19,0.248,0.204,0.217,0.605,0.308,0.312,0.254,0.233,0.218,0.456,0.257,0.296,0.386,0.216,0.352,0.346,1.0,0.958,0.662,0.384,0.326,0.308,0.283,0.267,0.25,0.236,0.224,0.199,0.189,0.179,0.173,0.173,0.168,0.162,0.147,0.133]
|
COD
|
2209189
|
C14H20O
|
data_[H160C112O8]
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 [P4_2/n]
_cell_length_a [16.5720]
_cell_length_b [16.5720]
_cell_length_c [7.7879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [H20C14O]
_chemical_formula_sum '[H160 C112 O8]'
_cell_volume [2138.8002]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0005 0.9088 0.6747 1.0
H H1 8 0.0020 0.5828 0.9022 1.0
H H2 8 0.0079 0.2761 0.4436 1.0
H H3 8 0.0351 0.6475 0.1632 1.0
H H4 8 0.0434 0.2348 0.1225 1.0
H H5 8 0.0589 0.9269 0.9846 1.0
H H6 8 0.0614 0.6267 0.6424 1.0
H H7 8 0.0624 0.2070 0.5186 1.0
H H8 8 0.0628 0.8473 0.4350 1.0
H H9 8 0.0675 0.3197 0.7020 1.0
H H10 8 0.0798 0.1942 0.8423 1.0
H H11 8 0.0836 0.3075 0.0252 1.0
H H12 8 0.0858 0.4037 0.4229 1.0
H H13 8 0.0874 0.0947 0.3037 1.0
H H14 8 0.1055 0.7711 0.1569 1.0
H H15 8 0.1417 0.7298 0.4776 1.0
H H16 8 0.1604 0.7026 0.0806 1.0
H H17 8 0.1648 0.8161 0.8979 1.0
H H18 8 0.1769 0.6898 0.7583 1.0
H H19 8 0.1816 0.8028 0.5745 1.0
C C20 8 0.0138 0.2382 0.5377 1.0
C C21 8 0.0204 0.2840 0.7070 1.0
C C22 8 0.0305 0.2259 0.8589 1.0
C C23 8 0.0368 0.2724 0.0280 1.0
C C24 8 0.0393 0.6775 0.0551 1.0
C C25 8 0.0419 0.8310 0.8621 1.0
C C26 8 0.0484 0.6185 0.9062 1.0
C C27 8 0.0486 0.8765 0.6923 1.0
C C28 8 0.0551 0.6651 0.7372 1.0
C C29 8 0.0586 0.8175 0.5433 1.0
C C30 8 0.1116 0.7336 0.0621 1.0
C C31 8 0.1178 0.7803 0.8930 1.0
C C32 8 0.1278 0.7218 0.7411 1.0
C C33 8 0.1348 0.7676 0.5715 1.0
O O34 8 0.0314 0.8866 0.0016 1.0
]
|
[0.281,0.492,0.133,0.219,0.492,0.219,0.807,0.807,0.119,0.581,0.576,0.739,0.581,0.731,0.373,0.373,0.436,0.349,0.152,0.61,1.0,0.851,0.645,0.499,0.475,0.417,0.402,0.388,0.35,0.292,0.244,0.207,0.198,0.167,0.16,0.159,0.158,0.156,0.15,0.133]
|
COD
|
2016012
|
C12H12O6P2
|
data_[P4H24C24O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0552]
_cell_length_b [7.0852]
_cell_length_c [6.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6(C2O)3]
_chemical_formula_sum '[P4 H24 C24 O12]'
_cell_volume [616.0699]
_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 0.3620 0.0417 0.7219 1.0
H H1 4 0.0022 0.6130 0.8090 1.0
H H2 4 0.1353 0.6080 0.7020 1.0
H H3 4 0.1538 0.1300 0.5650 1.0
H H4 4 0.2952 0.5940 0.5810 1.0
H H5 4 0.3710 0.0960 0.4280 1.0
H H6 4 0.4760 0.6660 0.2740 1.0
C C7 4 0.0505 0.0025 0.9597 1.0
C C8 4 0.0575 0.0722 0.7703 1.0
C C9 4 0.1409 0.5623 0.5719 1.0
C C10 4 0.1506 0.0811 0.6963 1.0
C C11 4 0.2348 0.5544 0.4996 1.0
C C12 4 0.2410 0.0189 0.8116 1.0
O O13 4 0.3419 0.0178 0.4933 1.0
O O14 4 0.4107 0.2280 0.7797 1.0
O O15 4 0.4220 0.6294 0.3150 1.0
]
|
[0.279,0.224,0.778,0.981,0.469,0.612,0.291,0.307,0.331,0.152,0.651,0.461,0.809,0.355,0.785,0.811,0.61,0.782,0.664,0.197,1.0,0.911,0.758,0.518,0.464,0.404,0.396,0.373,0.294,0.27,0.248,0.233,0.216,0.213,0.202,0.198,0.195,0.194,0.192,0.187]
|
COD
|
2014713
|
C6H11N3O4S
|
data_[H44C24S4N12O16]
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 [7.0250]
_cell_length_b [6.7240]
_cell_length_c [20.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C6SN3O4]
_chemical_formula_sum '[H44 C24 S4 N12 O16]'
_cell_volume [954.1586]
_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 0.0030 0.0500 0.2007 1.0
H H1 4 0.0300 0.1480 0.4284 1.0
H H2 4 0.0530 0.1830 0.9756 1.0
H H3 4 0.2320 0.6500 0.1406 1.0
H H4 4 0.3530 0.1130 0.5475 1.0
H H5 4 0.3610 0.1970 0.7824 1.0
H H6 4 0.3890 0.5760 0.3647 1.0
H H7 4 0.4240 0.1050 0.3144 1.0
H H8 4 0.4320 0.2150 0.4915 1.0
H H9 4 0.4500 0.6690 0.9480 1.0
H H10 4 0.4560 0.7050 0.2350 1.0
C C11 4 0.1699 0.6571 0.5737 1.0
C C12 4 0.3847 0.0999 0.0689 1.0
C C13 4 0.4363 0.6597 0.6471 1.0
C C14 4 0.4398 0.2067 0.5380 1.0
C C15 4 0.4639 0.2311 0.2989 1.0
C C16 4 0.4957 0.0153 0.1193 1.0
S S17 4 0.0327 0.6612 0.8227 1.0
N N18 4 0.0141 0.7460 0.5520 1.0
N N19 4 0.2259 0.0157 0.0457 1.0
N N20 4 0.2731 0.7426 0.6231 1.0
O O21 4 0.0467 0.6085 0.3308 1.0
O O22 4 0.1109 0.6150 0.7576 1.0
O O23 4 0.1464 0.5842 0.8768 1.0
O O24 4 0.1676 0.1058 0.6727 1.0
]
|
[0.283,0.283,0.439,0.294,0.311,0.251,0.286,0.966,0.423,0.625,0.581,0.42,0.742,0.877,0.481,0.327,0.735,0.329,0.226,0.32,1.0,0.321,0.279,0.237,0.234,0.225,0.201,0.171,0.158,0.154,0.151,0.151,0.129,0.124,0.123,0.123,0.115,0.109,0.105,0.105]
|
COD
|
2230231
|
C6H22Cl4N2Sn
|
data_[Sn1H22C6N2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6162]
_cell_length_b [7.3703]
_cell_length_c [8.4555]
_cell_angle_alpha [109.6250]
_cell_angle_beta [98.3450]
_cell_angle_gamma [92.8120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH22C6(NCl2)2]
_chemical_formula_sum '[Sn1 H22 C6 N2 Cl4]'
_cell_volume [382.1337]
_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
[
Sn Sn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0331 0.9174 0.3406 1.0
H H2 2 0.0493 0.1726 0.8558 1.0
H H3 2 0.0563 0.0407 0.2239 1.0
H H4 2 0.1366 0.3849 0.5343 1.0
H H5 2 0.1905 0.7333 0.9473 1.0
H H6 2 0.2622 0.7276 0.2183 1.0
H H7 2 0.2750 0.4566 0.7150 1.0
H H8 2 0.2902 0.2502 0.5847 1.0
H H9 2 0.3073 0.9423 0.0167 1.0
H H10 2 0.3576 0.9263 0.2800 1.0
H H11 2 0.4272 0.7640 0.0166 1.0
C C12 2 0.0570 0.9131 0.2302 1.0
C C13 2 0.2689 0.3818 0.5967 1.0
C C14 2 0.2993 0.8184 0.0309 1.0
N N15 2 0.2581 0.8422 0.2023 1.0
Cl Cl16 2 0.2561 0.4075 0.2016 1.0
Cl Cl17 2 0.3542 0.8379 0.6029 1.0
]
|
[0.317,0.31,0.368,0.432,0.561,0.429,0.446,0.581,0.613,0.211,0.409,0.436,0.357,0.477,0.219,0.363,0.524,0.434,0.398,0.448,1.0,0.652,0.561,0.448,0.444,0.417,0.408,0.397,0.395,0.379,0.379,0.376,0.368,0.364,0.358,0.351,0.348,0.347,0.342,0.31]
|
COD
|
2227977
|
C8H13N3O5
|
data_[H104C64N24O40]
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 [18.6082]
_cell_length_b [8.2295]
_cell_length_c [14.9860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C8N3O5]
_chemical_formula_sum '[H104 C64 N24 O40]'
_cell_volume [2293.4301]
_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 0.0531 0.4123 0.8975 1.0
H H1 8 0.0559 0.4267 0.7931 1.0
H H2 8 0.0941 0.3041 0.5498 1.0
H H3 8 0.1157 0.0328 0.3366 1.0
H H4 8 0.1446 0.1835 0.5009 1.0
H H5 8 0.1624 0.2694 0.0519 1.0
H H6 8 0.1635 0.3594 0.8620 1.0
H H7 8 0.1645 0.4680 0.4063 1.0
H H8 8 0.1669 0.4846 0.3022 1.0
H H9 8 0.1724 0.0327 0.7751 1.0
H H10 8 0.1844 0.1012 0.0120 1.0
H H11 8 0.2019 0.1402 0.1129 1.0
H H12 8 0.2401 0.1139 0.3750 1.0
C C13 8 0.0182 0.3313 0.1235 1.0
C C14 8 0.0346 0.1568 0.1150 1.0
C C15 8 0.0727 0.4746 0.8491 1.0
C C16 8 0.0973 0.0868 0.0880 1.0
C C17 8 0.1249 0.2098 0.5582 1.0
C C18 8 0.1478 0.4700 0.8554 1.0
C C19 8 0.1677 0.1554 0.0641 1.0
C C20 8 0.1856 0.2524 0.6228 1.0
N N21 8 0.0138 0.1025 0.6121 1.0
N N22 8 0.0148 0.0386 0.3705 1.0
N N23 8 0.0818 0.0742 0.5872 1.0
O O24 8 0.0484 0.3565 0.3540 1.0
O O25 8 0.0614 0.4367 0.1104 1.0
O O26 8 0.1622 0.0429 0.3186 1.0
O O27 8 0.1947 0.1933 0.6956 1.0
O O28 8 0.2270 0.3646 0.5891 1.0
]
|
[0.378,0.612,0.332,0.61,0.508,0.39,0.858,0.46,0.293,0.925,0.147,0.429,0.403,0.493,0.769,0.795,0.285,0.296,0.536,0.972,1.0,0.212,0.181,0.177,0.169,0.157,0.147,0.147,0.125,0.116,0.095,0.093,0.089,0.087,0.081,0.078,0.075,0.07,0.069,0.062]
|
COD
|
2229811
|
C18H24O3S
|
data_[H96C72S4O12]
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 [5.7117]
_cell_length_b [23.5045]
_cell_length_c [12.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C18SO3]
_chemical_formula_sum '[H96 C72 S4 O12]'
_cell_volume [1680.0940]
_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 0.0208 0.5440 0.3688 1.0
H H1 4 0.0566 0.6152 0.2452 1.0
H H2 4 0.0694 0.5026 0.1651 1.0
H H3 4 0.1371 0.2222 0.6693 1.0
H H4 4 0.1559 0.6570 0.4856 1.0
H H5 4 0.1672 0.2462 0.0621 1.0
H H6 4 0.1964 0.5556 0.1213 1.0
H H7 4 0.2068 0.0182 0.2119 1.0
H H8 4 0.2137 0.0343 0.4750 1.0
H H9 4 0.2218 0.0800 0.1612 1.0
H H10 4 0.2396 0.6248 0.6805 1.0
H H11 4 0.2583 0.1148 0.8185 1.0
H H12 4 0.2851 0.5349 0.2423 1.0
H H13 4 0.2862 0.1926 0.5913 1.0
H H14 4 0.3179 0.7063 0.4504 1.0
H H15 4 0.3395 0.1653 0.2883 1.0
H H16 4 0.3454 0.1461 0.0191 1.0
H H17 4 0.3596 0.0522 0.9637 1.0
H H18 4 0.3615 0.5577 0.5376 1.0
H H19 4 0.4198 0.0649 0.7859 1.0
H H20 4 0.4401 0.2085 0.8746 1.0
H H21 4 0.4410 0.6148 0.4006 1.0
H H22 4 0.4486 0.5567 0.8958 1.0
H H23 4 0.4495 0.6551 0.7652 1.0
C C24 4 0.0319 0.0796 0.2815 1.0
C C25 4 0.0725 0.6892 0.9643 1.0
C C26 4 0.1175 0.0531 0.1882 1.0
C C27 4 0.1454 0.5397 0.1837 1.0
C C28 4 0.1480 0.2167 0.5945 1.0
C C29 4 0.2249 0.6990 0.0597 1.0
C C30 4 0.2436 0.0967 0.3682 1.0
C C31 4 0.3105 0.0656 0.4634 1.0
C C32 4 0.3195 0.6732 0.4985 1.0
C C33 4 0.3569 0.6239 0.9795 1.0
C C34 4 0.3829 0.1432 0.3515 1.0
C C35 4 0.3944 0.6924 0.6147 1.0
C C36 4 0.4009 0.6421 0.6903 1.0
C C37 4 0.4144 0.6570 0.0720 1.0
C C38 4 0.4210 0.0981 0.8335 1.0
C C39 4 0.4846 0.0785 0.9496 1.0
C C40 4 0.4911 0.5783 0.9596 1.0
C C41 4 0.4949 0.6285 0.4749 1.0
S S42 4 0.2036 0.7461 0.6478 1.0
O O43 4 0.0380 0.2248 0.8738 1.0
O O44 4 0.1481 0.6433 0.9141 1.0
O O45 4 0.3041 0.7339 0.2539 1.0
]
|
[0.41,0.34,0.227,0.115,0.396,0.157,0.208,0.195,0.244,0.325,0.482,0.332,0.353,0.788,0.548,0.278,0.185,0.328,0.698,0.845,1.0,0.852,0.796,0.763,0.747,0.64,0.64,0.545,0.529,0.524,0.438,0.383,0.379,0.371,0.361,0.346,0.338,0.337,0.328,0.327]
|
COD
|
2226632
|
C18H26N4O2
|
data_[H104C72N16O8]
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 [Pna2_1]
_cell_length_a [13.4510]
_cell_length_b [19.8470]
_cell_length_c [6.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C9N2O]
_chemical_formula_sum '[H104 C72 N16 O8]'
_cell_volume [1831.2525]
_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 0.0034 0.8029 0.7084 1.0
H H1 4 0.0218 0.5674 0.3036 1.0
H H2 4 0.0285 0.5364 0.0886 1.0
H H3 4 0.0296 0.8359 0.3776 1.0
H H4 4 0.0530 0.2079 0.7671 1.0
H H5 4 0.0593 0.9885 0.6204 1.0
H H6 4 0.0692 0.3034 0.9900 1.0
H H7 4 0.0718 0.1028 0.3572 1.0
H H8 4 0.0802 0.0735 0.8681 1.0
H H9 4 0.0805 0.3211 0.3293 1.0
H H10 4 0.0858 0.8469 0.8195 1.0
H H11 4 0.1000 0.9384 0.1470 1.0
H H12 4 0.1033 0.7404 0.2288 1.0
H H13 4 0.1145 0.1709 0.4509 1.0
H H14 4 0.1280 0.5530 0.2072 1.0
H H15 4 0.1480 0.8083 0.1367 1.0
H H16 4 0.1490 0.0224 0.5012 1.0
H H17 4 0.1620 0.1090 0.7333 1.0
H H18 4 0.1665 0.7678 0.6403 1.0
H H19 4 0.1678 0.5494 0.8889 1.0
H H20 4 0.1726 0.3636 0.7879 1.0
H H21 4 0.1800 0.9515 0.2570 1.0
H H22 4 0.1860 0.9783 0.8710 1.0
H H23 4 0.1905 0.4010 0.4479 1.0
H H24 4 0.2476 0.1831 0.9782 1.0
H H25 4 0.2484 0.0736 0.0997 1.0
C C26 4 0.0061 0.8210 0.2477 1.0
C C27 4 0.0267 0.8179 0.8383 1.0
C C28 4 0.0544 0.1424 0.4378 1.0
C C29 4 0.0596 0.5675 0.1815 1.0
C C30 4 0.0871 0.7805 0.1490 1.0
C C31 4 0.1004 0.0818 0.7313 1.0
C C32 4 0.1139 0.7102 0.8614 1.0
C C33 4 0.1148 0.3351 0.0425 1.0
C C34 4 0.1148 0.6439 0.9357 1.0
C C35 4 0.1211 0.3461 0.2421 1.0
C C36 4 0.1216 0.0148 0.6333 1.0
C C37 4 0.1660 0.7233 0.6915 1.0
C C38 4 0.1667 0.5939 0.8380 1.0
C C39 4 0.1764 0.3716 0.9242 1.0
C C40 4 0.1859 0.3928 0.3117 1.0
C C41 4 0.2171 0.6083 0.6670 1.0
C C42 4 0.2172 0.6730 0.5947 1.0
C C43 4 0.2463 0.4292 0.1798 1.0
N N44 4 0.0217 0.1199 0.6319 1.0
N N45 4 0.0535 0.7594 0.9558 1.0
N N46 4 0.1926 0.9778 0.7505 1.0
N N47 4 0.2424 0.4182 0.9876 1.0
O O48 4 0.0604 0.6335 0.1019 1.0
O O49 4 0.1464 0.9654 0.1564 1.0
]
|
[0.494,0.534,0.294,0.099,0.324,0.474,0.293,0.369,0.088,0.704,0.463,0.596,0.466,0.497,0.692,0.211,0.298,0.398,0.177,0.717,1.0,0.294,0.287,0.262,0.261,0.244,0.241,0.18,0.177,0.141,0.14,0.135,0.134,0.125,0.12,0.12,0.114,0.113,0.11,0.108]
|
COD
|
2225224
|
C8H12N4O2
|
data_[H48C32N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9833]
_cell_length_b [8.0602]
_cell_length_c [8.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C4N2O]
_chemical_formula_sum '[H48 C32 N16 O8]'
_cell_volume [1023.3551]
_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 0.0491 0.0015 0.1370 1.0
H H1 8 0.0510 0.5019 0.6577 1.0
H H2 8 0.1353 0.1490 0.9570 1.0
H H3 8 0.1493 0.1470 0.4470 1.0
H H4 8 0.2155 0.6093 0.2576 1.0
H H5 8 0.2285 0.0160 0.6258 1.0
C C6 8 0.0287 0.1018 0.1775 1.0
C C7 8 0.0315 0.6024 0.6993 1.0
C C8 4 0.0590 0.2500 0.1133 1.0
C C9 4 0.0635 0.7500 0.6359 1.0
C C10 4 0.1291 0.7500 0.5039 1.0
C C11 4 0.2233 0.2500 0.6031 1.0
N N12 8 0.2497 0.6083 0.1647 1.0
N N13 4 0.1188 0.2500 0.9880 1.0
N N14 4 0.1702 0.2500 0.4774 1.0
O O15 8 0.1562 0.6129 0.4516 1.0
]
|
[0.65,0.518,0.28,0.395,0.376,0.268,0.233,0.291,0.279,0.735,0.438,0.432,0.179,0.557,0.572,0.974,0.406,0.622,0.792,0.834,1.0,0.843,0.674,0.587,0.524,0.315,0.26,0.243,0.216,0.213,0.197,0.186,0.169,0.158,0.157,0.13,0.122,0.106,0.103,0.101]
|
COD
|
2234950
|
C26H24N14NiS2
|
data_[Ni2H48C52S4N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2111]
_cell_length_b [12.0330]
_cell_length_c [12.5409]
_cell_angle_alpha [62.2870]
_cell_angle_beta [88.9830]
_cell_angle_gamma [88.9490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH24C26(SN7)2]
_chemical_formula_sum '[Ni2 H48 C52 S4 N28]'
_cell_volume [1497.4036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.2472 0.2482 0.0068 1.0
H H1 2 0.0420 0.9163 0.6291 1.0
H H2 2 0.0987 0.5640 0.8902 1.0
H H3 2 0.1019 0.2854 0.6279 1.0
H H4 2 0.1041 0.8334 0.4169 1.0
H H5 2 0.1060 0.8040 0.1916 1.0
H H6 2 0.1085 0.7758 0.0196 1.0
H H7 2 0.1244 0.0764 0.2571 1.0
H H8 2 0.1325 0.6188 0.4803 1.0
H H9 2 0.1567 0.7303 0.7069 1.0
H H10 2 0.1702 0.9451 0.8365 1.0
H H11 2 0.2185 0.1331 0.8373 1.0
H H12 2 0.2597 0.9417 0.4499 1.0
H H13 2 0.2665 0.4061 0.5301 1.0
H H14 2 0.2677 0.3731 0.1725 1.0
H H15 2 0.3194 0.5641 0.1654 1.0
H H16 2 0.3301 0.1613 0.4030 1.0
H H17 2 0.3556 0.4191 0.7519 1.0
H H18 2 0.3682 0.7680 0.3027 1.0
H H19 2 0.3855 0.3411 0.4120 1.0
H H20 2 0.3944 0.7235 0.9820 1.0
H H21 2 0.4077 0.6820 0.8185 1.0
H H22 2 0.4084 0.9309 0.1115 1.0
H H23 2 0.4314 0.8299 0.5413 1.0
H H24 2 0.4887 0.5855 0.3740 1.0
C C25 2 0.0225 0.8466 0.7042 1.0
C C26 2 0.0542 0.6403 0.8596 1.0
C C27 2 0.0637 0.3941 0.7931 1.0
C C28 2 0.0754 0.1497 0.2267 1.0
C C29 2 0.0889 0.7384 0.7494 1.0
C C30 2 0.1303 0.8717 0.1170 1.0
C C31 2 0.1312 0.8535 0.0153 1.0
C C32 2 0.1514 0.2601 0.5806 1.0
C C33 2 0.1662 0.9520 0.9089 1.0
C C34 2 0.1762 0.7921 0.4542 1.0
C C35 2 0.1947 0.6645 0.4920 1.0
C C36 2 0.1958 0.0630 0.9109 1.0
C C37 2 0.2485 0.3331 0.5228 1.0
C C38 2 0.2664 0.8546 0.4732 1.0
C C39 2 0.2832 0.1884 0.4506 1.0
C C40 2 0.2955 0.4393 0.0987 1.0
C C41 2 0.3172 0.2955 0.4547 1.0
C C42 2 0.3273 0.5521 0.0959 1.0
C C43 2 0.3681 0.7868 0.5278 1.0
C C44 2 0.3703 0.6449 0.9893 1.0
C C45 2 0.3770 0.6190 0.8928 1.0
C C46 2 0.4070 0.3477 0.7796 1.0
C C47 2 0.4314 0.7605 0.2550 1.0
C C48 2 0.4352 0.1060 0.2142 1.0
C C49 2 0.4559 0.8566 0.1404 1.0
C C50 2 0.4984 0.3454 0.7034 1.0
S S51 2 0.0465 0.5340 0.2988 1.0
S S52 2 0.4483 0.9593 0.7017 1.0
N N53 2 0.0375 0.3523 0.0758 1.0
N N54 2 0.1023 0.2448 0.1203 1.0
N N55 2 0.1226 0.1575 0.5747 1.0
N N56 2 0.1411 0.3430 0.8589 1.0
N N57 2 0.1614 0.9785 0.1158 1.0
N N58 2 0.1898 0.1207 0.5082 1.0
N N59 2 0.1940 0.0753 0.0108 1.0
N N60 2 0.2943 0.6031 0.5433 1.0
N N61 2 0.3026 0.4204 0.0027 1.0
N N62 2 0.3433 0.5115 0.8976 1.0
N N63 2 0.3527 0.1528 0.1546 1.0
N N64 2 0.3829 0.6652 0.5625 1.0
N N65 2 0.3893 0.2539 0.8893 1.0
N N66 2 0.4584 0.1494 0.9308 1.0
]
|
[0.419,0.361,0.572,0.421,0.312,0.367,0.514,0.511,0.618,0.483,0.343,0.475,0.446,0.672,0.575,0.473,0.651,0.578,0.451,0.478,1.0,0.815,0.746,0.709,0.699,0.687,0.677,0.663,0.64,0.636,0.562,0.531,0.53,0.527,0.519,0.514,0.514,0.499,0.492,0.462]
|
COD
|
2225404
|
C5H9Cl2N3
|
data_[H72C40N24Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9770]
_cell_length_b [12.5175]
_cell_length_c [11.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5N3Cl2]
_chemical_formula_sum '[H72 C40 N24 Cl16]'
_cell_volume [1581.4186]
_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 0.0142 0.5747 0.7350 1.0
H H1 4 0.0159 0.6899 0.8562 1.0
H H2 4 0.0676 0.0897 0.1599 1.0
H H3 4 0.1181 0.6582 0.0533 1.0
H H4 4 0.1550 0.1600 0.2210 1.0
H H5 4 0.1729 0.2160 0.4318 1.0
H H6 4 0.2137 0.0052 0.5795 1.0
H H7 4 0.2234 0.6836 0.6176 1.0
H H8 4 0.2509 0.5786 0.4920 1.0
H H9 4 0.2560 0.1729 0.5200 1.0
H H10 4 0.2950 0.1742 0.4178 1.0
H H11 4 0.3276 0.0757 0.9166 1.0
H H12 4 0.3340 0.6596 0.8169 1.0
H H13 4 0.4140 0.6363 0.3130 1.0
H H14 4 0.4220 0.1500 0.9812 1.0
H H15 4 0.4666 0.5083 0.8460 1.0
H H16 4 0.4690 0.2000 0.1640 1.0
H H17 4 0.4843 0.6587 0.2240 1.0
C C18 4 0.0555 0.6302 0.8848 1.0
C C19 4 0.1085 0.0386 0.3118 1.0
C C20 4 0.1171 0.6096 0.9918 1.0
C C21 4 0.1709 0.0621 0.4245 1.0
C C22 4 0.1754 0.5110 0.0119 1.0
C C23 4 0.2820 0.6251 0.6458 1.0
C C24 4 0.3448 0.6091 0.7538 1.0
C C25 4 0.3668 0.0306 0.0714 1.0
C C26 4 0.4222 0.5200 0.7728 1.0
C C27 4 0.4322 0.0497 0.1845 1.0
N N28 4 0.0509 0.5567 0.7986 1.0
N N29 4 0.1051 0.1034 0.2211 1.0
N N30 4 0.2256 0.1671 0.4470 1.0
N N31 4 0.2936 0.5563 0.5588 1.0
N N32 4 0.3741 0.0909 0.9783 1.0
N N33 4 0.4908 0.6440 0.2941 1.0
Cl Cl34 4 0.0431 0.1455 0.9436 1.0
Cl Cl35 4 0.2166 0.6159 0.3034 1.0
Cl Cl36 4 0.2888 0.1970 0.7150 1.0
Cl Cl37 4 0.4790 0.6897 0.0286 1.0
]
|
[0.31,0.285,0.328,0.384,0.297,0.241,0.317,0.299,0.345,0.279,0.505,0.476,0.585,0.488,0.578,0.536,0.583,0.408,0.432,0.531,1.0,0.521,0.443,0.384,0.334,0.323,0.299,0.269,0.224,0.216,0.198,0.175,0.173,0.17,0.154,0.141,0.119,0.118,0.118,0.114]
|
COD
|
2202895
|
C24H19N3O3S
|
data_[H38C48S2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8330]
_cell_length_b [12.5260]
_cell_length_c [12.7860]
_cell_angle_alpha [104.9030]
_cell_angle_beta [93.3920]
_cell_angle_gamma [94.4250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C24S(NO)3]
_chemical_formula_sum '[H38 C48 S2 N6 O6]'
_cell_volume [1050.8409]
_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 0.0151 0.8853 0.8319 1.0
H H1 2 0.0276 0.8321 0.2048 1.0
H H2 2 0.0426 0.0270 0.6162 1.0
H H3 2 0.0925 0.5120 0.8085 1.0
H H4 2 0.1258 0.4649 0.5607 1.0
H H5 2 0.2085 0.1787 0.5633 1.0
H H6 2 0.2109 0.0559 0.0434 1.0
H H7 2 0.2412 0.9209 0.6857 1.0
H H8 2 0.2706 0.2598 0.8724 1.0
H H9 2 0.2825 0.9123 0.3534 1.0
H H10 2 0.2887 0.7808 0.4583 1.0
H H11 2 0.3000 0.6542 0.9610 1.0
H H12 2 0.3134 0.7908 0.1201 1.0
H H13 2 0.3340 0.5082 0.5576 1.0
H H14 2 0.3788 0.7087 0.7819 1.0
H H15 2 0.4371 0.0535 0.2967 1.0
H H16 2 0.4718 0.8579 0.9289 1.0
H H17 2 0.4807 0.6384 0.3058 1.0
H H18 2 0.4904 0.7411 0.4912 1.0
C C19 2 0.0046 0.6168 0.9446 1.0
C C20 2 0.0188 0.4673 0.1558 1.0
C C21 2 0.0213 0.7778 0.1393 1.0
C C22 2 0.1122 0.1498 0.1783 1.0
C C23 2 0.1560 0.2764 0.9064 1.0
C C24 2 0.1630 0.3559 0.0032 1.0
C C25 2 0.1679 0.2381 0.2684 1.0
C C26 2 0.1790 0.0410 0.6228 1.0
C C27 2 0.1846 0.6723 0.9937 1.0
C C28 2 0.1931 0.7527 0.0889 1.0
C C29 2 0.1953 0.5174 0.2005 1.0
C C30 2 0.2060 0.6066 0.3052 1.0
C C31 2 0.2421 0.3888 0.4329 1.0
C C32 2 0.2468 0.1147 0.1044 1.0
C C33 2 0.2814 0.1309 0.5908 1.0
C C34 2 0.3003 0.9796 0.6631 1.0
C C35 2 0.3585 0.2923 0.2843 1.0
C C36 2 0.3709 0.4872 0.1442 1.0
C C37 2 0.4141 0.7589 0.4326 1.0
C C38 2 0.4194 0.9224 0.3593 1.0
C C39 2 0.4373 0.1674 0.1208 1.0
C C40 2 0.4782 0.1476 0.5994 1.0
C C41 2 0.4903 0.9931 0.6738 1.0
C C42 2 0.4941 0.2560 0.2090 1.0
S S43 2 0.0331 0.2972 0.3747 1.0
N N44 2 0.2329 0.4628 0.5284 1.0
N N45 2 0.3809 0.6615 0.3399 1.0
N N46 2 0.3972 0.3787 0.3774 1.0
O O47 2 0.0557 0.6277 0.3519 1.0
O O48 2 0.3445 0.4080 0.0473 1.0
O O49 2 0.4607 0.4754 0.8258 1.0
]
|
[0.296,0.29,0.219,0.256,0.16,0.233,0.243,0.578,0.322,0.253,0.081,0.326,0.173,0.354,0.297,0.42,0.39,0.51,0.328,0.562,1.0,0.881,0.241,0.236,0.233,0.216,0.211,0.197,0.194,0.172,0.146,0.133,0.129,0.127,0.123,0.121,0.121,0.102,0.102,0.1]
|
COD
|
2234345
|
C26H26Br2
|
data_[H104C104Br8]
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 [P-1]
_cell_length_a [7.6110]
_cell_length_b [13.3940]
_cell_length_c [22.5520]
_cell_angle_alpha [75.0120]
_cell_angle_beta [84.6820]
_cell_angle_gamma [79.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13Br]
_chemical_formula_sum '[H104 C104 Br8]'
_cell_volume [2178.1617]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0298 0.4290 0.5598 1.0
H H1 2 0.0346 0.3543 0.7734 1.0
H H2 2 0.0674 0.0115 0.2869 1.0
H H3 2 0.0749 0.2815 0.5194 1.0
H H4 2 0.0766 0.8067 0.0543 1.0
H H5 2 0.0865 0.1503 0.0426 1.0
H H6 2 0.1001 0.6732 0.9896 1.0
H H7 2 0.1022 0.4441 0.3897 1.0
H H8 2 0.1184 0.9755 0.0410 1.0
H H9 2 0.1316 0.6257 0.0981 1.0
H H10 2 0.1384 0.4912 0.0347 1.0
H H11 2 0.1540 0.6603 0.6182 1.0
H H12 2 0.1723 0.8962 0.4670 1.0
H H13 2 0.1819 0.2363 0.4166 1.0
H H14 2 0.1956 0.7333 0.5519 1.0
H H15 2 0.2083 0.6057 0.7755 1.0
H H16 2 0.2225 0.7946 0.7686 1.0
H H17 2 0.2313 0.0632 0.2197 1.0
H H18 2 0.2392 0.5104 0.9682 1.0
H H19 2 0.2393 0.1172 0.5130 1.0
H H20 2 0.2484 0.3026 0.8140 1.0
H H21 2 0.2528 0.8437 0.8611 1.0
H H22 2 0.2552 0.3274 0.5162 1.0
H H23 2 0.2744 0.6582 0.8625 1.0
H H24 2 0.2815 0.5570 0.5480 1.0
H H25 2 0.2838 0.8064 0.0350 1.0
H H26 2 0.3054 0.0845 0.6137 1.0
H H27 2 0.3125 0.6669 0.9793 1.0
H H28 2 0.3271 0.7157 0.6065 1.0
H H29 2 0.3333 0.7428 0.4456 1.0
H H30 2 0.3355 0.6584 0.1728 1.0
H H31 2 0.3417 0.4855 0.6549 1.0
H H32 2 0.3433 0.6222 0.0871 1.0
H H33 2 0.3435 0.9522 0.7079 1.0
H H34 2 0.3456 0.5148 0.8171 1.0
H H35 2 0.3515 0.4834 0.0286 1.0
H H36 2 0.3550 0.0697 0.9677 1.0
H H37 2 0.3607 0.0708 0.4122 1.0
H H38 2 0.3608 0.2814 0.4186 1.0
H H39 2 0.3622 0.9453 0.9120 1.0
H H40 2 0.3626 0.5757 0.4239 1.0
H H41 2 0.4056 0.1622 0.3545 1.0
H H42 2 0.4168 0.5886 0.7553 1.0
H H43 2 0.4235 0.1573 0.5148 1.0
H H44 2 0.4288 0.6023 0.2770 1.0
H H45 2 0.4349 0.7825 0.7559 1.0
H H46 2 0.4546 0.3791 0.5848 1.0
H H47 2 0.4568 0.6101 0.5393 1.0
H H48 2 0.4629 0.8796 0.5895 1.0
H H49 2 0.4632 0.8355 0.8460 1.0
H H50 2 0.4770 0.4667 0.3570 1.0
H H51 2 0.4827 0.6414 0.8422 1.0
C C52 2 0.0340 0.4137 0.6033 1.0
C C53 2 0.0387 0.3688 0.7298 1.0
C C54 2 0.0445 0.5359 0.3032 1.0
C C55 2 0.0465 0.5111 0.3673 1.0
C C56 2 0.1018 0.9648 0.3781 1.0
C C57 2 0.1230 0.0964 0.0780 1.0
C C58 2 0.1234 0.3142 0.6346 1.0
C C59 2 0.1242 0.9564 0.3185 1.0
C C60 2 0.1309 0.2914 0.7002 1.0
C C61 2 0.1400 0.9926 0.0777 1.0
C C62 2 0.1605 0.1208 0.1316 1.0
C C63 2 0.1832 0.8872 0.4263 1.0
C C64 2 0.1886 0.9104 0.1300 1.0
C C65 2 0.1991 0.2359 0.6015 1.0
C C66 2 0.1996 0.7743 0.0672 1.0
C C67 2 0.2005 0.2636 0.5319 1.0
C C68 2 0.2047 0.0442 0.1842 1.0
C C69 2 0.2110 0.9367 0.1860 1.0
C C70 2 0.2167 0.6369 0.0070 1.0
C C71 2 0.2189 0.1879 0.7334 1.0
C C72 2 0.2256 0.6570 0.0701 1.0
C C73 2 0.2271 0.8018 0.1265 1.0
C C74 2 0.2304 0.8671 0.3032 1.0
C C75 2 0.2384 0.5200 0.0099 1.0
C C76 2 0.2491 0.6827 0.5881 1.0
C C77 2 0.2525 0.8537 0.2411 1.0
C C78 2 0.2573 0.1563 0.7986 1.0
C C79 2 0.2618 0.1377 0.6349 1.0
C C80 2 0.2654 0.1104 0.7007 1.0
C C81 2 0.2664 0.2298 0.8334 1.0
C C82 2 0.2797 0.7973 0.4131 1.0
C C83 2 0.2958 0.7284 0.1763 1.0
C C84 2 0.2996 0.1793 0.5006 1.0
C C85 2 0.2999 0.0480 0.8283 1.0
C C86 2 0.3009 0.1967 0.8945 1.0
C C87 2 0.3019 0.7832 0.3528 1.0
C C88 2 0.3058 0.2173 0.4309 1.0
C C89 2 0.3111 0.7522 0.2337 1.0
C C90 2 0.3133 0.0025 0.7317 1.0
C C91 2 0.3175 0.9685 0.7940 1.0
C C92 2 0.3301 0.5861 0.7904 1.0
C C93 2 0.3341 0.0908 0.9250 1.0
C C94 2 0.3361 0.0178 0.8920 1.0
C C95 2 0.3385 0.7761 0.7886 1.0
C C96 2 0.3453 0.8537 0.8272 1.0
C C97 2 0.3590 0.5876 0.5688 1.0
C C98 2 0.3604 0.6626 0.8266 1.0
C C99 2 0.3822 0.6695 0.2840 1.0
C C100 2 0.3858 0.6831 0.3413 1.0
C C101 2 0.4118 0.1353 0.3992 1.0
C C102 2 0.4389 0.5042 0.6240 1.0
C C103 2 0.4620 0.5948 0.3940 1.0
Br Br104 2 0.0518 0.9161 0.6043 1.0
Br Br105 2 0.1522 0.2639 0.1315 1.0
Br Br106 2 0.1673 0.4352 0.2607 1.0
Br Br107 2 0.3029 0.2988 0.9395 1.0
]
|
[0.278,0.266,0.283,0.214,0.265,0.288,0.284,0.281,0.245,0.23,0.572,0.311,0.276,0.515,0.291,0.313,0.458,0.406,0.487,0.504,1.0,0.888,0.809,0.758,0.698,0.639,0.586,0.517,0.45,0.447,0.404,0.385,0.384,0.376,0.374,0.372,0.335,0.333,0.327,0.326]
|
COD
|
2213610
|
C13H15NO4
|
data_[H60C52N4O16]
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 [13.6320]
_cell_length_b [9.5870]
_cell_length_c [10.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13NO4]
_chemical_formula_sum '[H60 C52 N4 O16]'
_cell_volume [1270.2235]
_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 0.0046 0.0460 0.1157 1.0
H H1 4 0.0111 0.2080 0.4310 1.0
H H2 4 0.0339 0.2353 0.7199 1.0
H H3 4 0.0389 0.0521 0.4123 1.0
H H4 4 0.0626 0.6177 0.1871 1.0
H H5 4 0.1069 0.5092 0.7223 1.0
H H6 4 0.1116 0.1056 0.1153 1.0
H H7 4 0.1784 0.7286 0.5687 1.0
H H8 4 0.2373 0.5142 0.5252 1.0
H H9 4 0.2385 0.5701 0.9972 1.0
H H10 4 0.3237 0.1751 0.0138 1.0
H H11 4 0.3627 0.5834 0.8885 1.0
H H12 4 0.3673 0.0509 0.7086 1.0
H H13 4 0.3721 0.2487 0.9119 1.0
H H14 4 0.4684 0.1203 0.8041 1.0
C C15 4 0.0082 0.1356 0.3651 1.0
C C16 4 0.0660 0.1809 0.2702 1.0
C C17 4 0.0729 0.0712 0.1723 1.0
C C18 4 0.2224 0.1885 0.8186 1.0
C C19 4 0.2274 0.7233 0.5229 1.0
C C20 4 0.2629 0.5947 0.4971 1.0
C C21 4 0.2638 0.6564 0.9814 1.0
C C22 4 0.3292 0.1712 0.9217 1.0
C C23 4 0.3360 0.5839 0.4300 1.0
C C24 4 0.3375 0.6643 0.9165 1.0
C C25 4 0.3738 0.7076 0.3932 1.0
C C26 4 0.4229 0.0405 0.7946 1.0
C C27 4 0.4820 0.5881 0.2873 1.0
N N28 4 0.3795 0.0421 0.9064 1.0
O O29 4 0.1710 0.2136 0.3604 1.0
O O30 4 0.1893 0.1227 0.7144 1.0
O O31 4 0.4493 0.0936 0.2618 1.0
O O32 4 0.4533 0.7072 0.3347 1.0
]
|
[0.256,0.232,0.347,0.316,0.184,0.184,0.723,0.229,0.524,0.177,0.316,0.102,0.399,0.62,0.44,0.439,0.907,0.309,0.144,0.348,1.0,0.504,0.383,0.356,0.307,0.253,0.203,0.196,0.17,0.146,0.14,0.125,0.119,0.106,0.102,0.101,0.098,0.091,0.09,0.083]
|
COD
|
2233100
|
C24H19ClN2O3S
|
data_[H76C96S4N8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.9795]
_cell_length_b [10.1590]
_cell_length_c [25.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C24SN2ClO3]
_chemical_formula_sum '[H76 C96 S4 N8 Cl4 O12]'
_cell_volume [2290.1469]
_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 0.0124 0.9244 0.8344 1.0
H H1 4 0.0493 0.0693 0.2579 1.0
H H2 4 0.0495 0.3122 0.9368 1.0
H H3 4 0.0668 0.8919 0.7347 1.0
H H4 4 0.0733 0.2215 0.3501 1.0
H H5 4 0.0812 0.9113 0.4234 1.0
H H6 4 0.0838 0.1071 0.4810 1.0
H H7 4 0.0876 0.8329 0.9138 1.0
H H8 4 0.0928 0.2141 0.0176 1.0
H H9 4 0.1518 0.8181 0.3433 1.0
H H10 4 0.1874 0.2285 0.6528 1.0
H H11 4 0.1962 0.5159 0.2576 1.0
H H12 4 0.2063 0.4291 0.0854 1.0
H H13 4 0.2246 0.1983 0.4810 1.0
H H14 4 0.2277 0.7103 0.6562 1.0
H H15 4 0.2318 0.0588 0.5077 1.0
H H16 4 0.2326 0.8468 0.7276 1.0
H H17 4 0.2432 0.6573 0.8113 1.0
H H18 4 0.2488 0.4750 0.5042 1.0
C C19 4 0.0126 0.1870 0.9968 1.0
C C20 4 0.0132 0.7455 0.5514 1.0
C C21 4 0.0259 0.9987 0.2358 1.0
C C22 4 0.0434 0.9729 0.6288 1.0
C C23 4 0.0479 0.2920 0.3283 1.0
C C24 4 0.0776 0.5903 0.4855 1.0
C C25 4 0.0954 0.9579 0.8520 1.0
C C26 4 0.1014 0.8211 0.1799 1.0
C C27 4 0.1211 0.4665 0.2735 1.0
C C28 4 0.1269 0.8756 0.6569 1.0
C C29 4 0.1318 0.7062 0.5828 1.0
C C30 4 0.1383 0.9264 0.2124 1.0
C C31 4 0.1406 0.9034 0.8997 1.0
C C32 4 0.1569 0.9065 0.7143 1.0
C C33 4 0.1574 0.3637 0.3053 1.0
C C34 4 0.1630 0.9450 0.4052 1.0
C C35 4 0.1670 0.7627 0.6350 1.0
C C36 4 0.1734 0.0620 0.8305 1.0
C C37 4 0.1900 0.5446 0.5159 1.0
C C38 4 0.1905 0.1089 0.4788 1.0
C C39 4 0.2051 0.8886 0.3573 1.0
C C40 4 0.2146 0.7419 0.1524 1.0
C C41 4 0.2163 0.6026 0.5643 1.0
C C42 4 0.2396 0.0498 0.4264 1.0
S S43 4 0.1206 0.1280 0.7690 1.0
N N44 4 0.0203 0.5553 0.8924 1.0
N N45 4 0.2076 0.0439 0.7224 1.0
Cl Cl46 4 0.0431 0.5187 0.4241 1.0
O O47 4 0.0333 0.6035 0.7382 1.0
O O48 4 0.1758 0.2582 0.7653 1.0
O O49 4 0.1879 0.6434 0.1300 1.0
]
|
[0.288,0.288,0.298,0.298,0.253,0.253,0.194,0.166,0.166,0.198,0.253,0.253,0.227,0.243,0.243,0.146,0.307,0.273,0.273,0.237,1.0,0.996,0.862,0.84,0.836,0.829,0.726,0.711,0.697,0.668,0.654,0.641,0.632,0.581,0.575,0.564,0.445,0.443,0.437,0.409]
|
COD
|
2022251
|
C18H20O5
|
data_[H160C144O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [25.9293]
_cell_length_b [8.8657]
_cell_length_c [14.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H20C18O5]
_chemical_formula_sum '[H160 C144 O40]'
_cell_volume [3298.8670]
_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 0.0005 0.1437 0.1061 1.0
H H1 4 0.0028 0.8888 0.9119 1.0
H H2 4 0.0043 0.7039 0.6607 1.0
H H3 4 0.0046 0.1553 0.6634 1.0
H H4 4 0.0112 0.4573 0.8446 1.0
H H5 4 0.0260 0.0882 0.8417 1.0
H H6 4 0.0349 0.6191 0.8342 1.0
H H7 4 0.0474 0.2047 0.1637 1.0
H H8 4 0.0503 0.2928 0.4765 1.0
H H9 4 0.0566 0.5990 0.0250 1.0
H H10 4 0.0591 0.4830 0.7798 1.0
H H11 4 0.0600 0.5487 0.5175 1.0
H H12 4 0.0770 0.0375 0.0492 1.0
H H13 4 0.0785 0.4327 0.5929 1.0
H H14 4 0.0919 0.7752 0.3768 1.0
H H15 4 0.0923 0.9223 0.7612 1.0
H H16 4 0.0994 0.5986 0.5945 1.0
H H17 4 0.1040 0.0110 0.5340 1.0
H H18 4 0.1105 0.0319 0.2747 1.0
H H19 4 0.1382 0.8378 0.0081 1.0
H H20 4 0.1400 0.6125 0.2853 1.0
H H21 4 0.1524 0.3945 0.1867 1.0
H H22 4 0.1625 0.6845 0.9026 1.0
H H23 4 0.1629 0.2396 0.6951 1.0
H H24 4 0.1675 0.0842 0.1538 1.0
H H25 4 0.1735 0.0958 0.8336 1.0
H H26 4 0.1774 0.3997 0.0873 1.0
H H27 4 0.1859 0.4011 0.6794 1.0
H H28 4 0.1893 0.9596 0.2205 1.0
H H29 4 0.1913 0.5235 0.1611 1.0
H H30 4 0.2048 0.8644 0.3785 1.0
H H31 4 0.2125 0.2896 0.7492 1.0
H H32 4 0.2133 0.7331 0.4500 1.0
H H33 4 0.2231 0.6840 0.7625 1.0
H H34 4 0.2266 0.4074 0.5098 1.0
H H35 4 0.2270 0.0537 0.1579 1.0
H H36 4 0.2271 0.4365 0.9418 1.0
H H37 4 0.2327 0.7292 0.6043 1.0
H H38 4 0.2427 0.8862 0.4625 1.0
H H39 4 0.2491 0.2730 0.9541 1.0
C C40 4 0.0085 0.9375 0.3347 1.0
C C41 4 0.0185 0.2328 0.1256 1.0
C C42 4 0.0229 0.0655 0.3765 1.0
C C43 4 0.0249 0.7997 0.1878 1.0
C C44 4 0.0396 0.8312 0.2792 1.0
C C45 4 0.0426 0.5132 0.8367 1.0
C C46 4 0.0533 0.7032 0.1333 1.0
C C47 4 0.0724 0.1464 0.3762 1.0
C C48 4 0.0731 0.2454 0.9922 1.0
C C49 4 0.0774 0.2677 0.4371 1.0
C C50 4 0.0823 0.7585 0.3152 1.0
C C51 4 0.0887 0.5169 0.5551 1.0
C C52 4 0.0899 0.0977 0.0015 1.0
C C53 4 0.0928 0.3364 0.9217 1.0
C C54 4 0.0974 0.6345 0.1695 1.0
C C55 4 0.1112 0.6605 0.2603 1.0
C C56 4 0.1135 0.1113 0.3167 1.0
C C57 4 0.1214 0.8864 0.7305 1.0
C C58 4 0.1223 0.3509 0.4396 1.0
C C59 4 0.1262 0.0390 0.9398 1.0
C C60 4 0.1274 0.9147 0.6379 1.0
C C61 4 0.1309 0.2801 0.8628 1.0
C C62 4 0.1398 0.8774 0.9482 1.0
C C63 4 0.1477 0.1325 0.8724 1.0
C C64 4 0.1540 0.7808 0.8818 1.0
C C65 4 0.1583 0.1937 0.3202 1.0
C C66 4 0.1584 0.8038 0.7804 1.0
C C67 4 0.1632 0.3157 0.3817 1.0
C C68 4 0.1643 0.4596 0.1377 1.0
C C69 4 0.1694 0.8579 0.5899 1.0
C C70 4 0.1800 0.3229 0.7244 1.0
C C71 4 0.1957 0.0570 0.1937 1.0
C C72 4 0.1990 0.7436 0.7316 1.0
C C73 4 0.2049 0.7704 0.6363 1.0
C C74 4 0.2110 0.8405 0.4428 1.0
C C75 4 0.2422 0.3781 0.4519 1.0
O O76 4 0.0362 0.3119 0.0464 1.0
O O77 4 0.0377 0.6778 0.0442 1.0
O O78 4 0.0763 0.4839 0.9136 1.0
O O79 4 0.0910 0.0001 0.5928 1.0
O O80 4 0.1240 0.5471 0.1064 1.0
O O81 4 0.1302 0.4737 0.4966 1.0
O O82 4 0.1488 0.3797 0.7979 1.0
O O83 4 0.1704 0.8955 0.4971 1.0
O O84 4 0.2007 0.1659 0.2659 1.0
O O85 4 0.2071 0.4038 0.3781 1.0
]
|
[0.452,0.481,0.481,0.476,0.476,0.26,0.26,0.454,0.366,0.366,0.352,0.352,0.704,0.704,0.151,0.703,0.473,0.473,0.703,0.699,1.0,0.571,0.565,0.541,0.536,0.448,0.447,0.396,0.381,0.377,0.333,0.313,0.3,0.297,0.29,0.286,0.28,0.278,0.277,0.256]
|
COD
|
2018515
|
C38H31Br6Hg3N13
|
data_[Hg12H124C152Br24N52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8037]
_cell_length_b [27.8900]
_cell_length_c [13.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hg3H31C38Br6N13]
_chemical_formula_sum '[Hg12 H124 C152 Br24 N52]'
_cell_volume [4650.9863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0842 0.0669 0.4690 1.0
Hg Hg1 4 0.0222 0.7500 0.0691 1.0
H H2 8 0.0071 0.7323 0.5224 0.5
H H3 8 0.0093 0.0924 0.8252 1.0
H H4 8 0.0270 0.5750 0.8724 1.0
H H5 8 0.0300 0.6332 0.7327 1.0
H H6 8 0.0466 0.2176 0.4920 0.5
H H7 8 0.0657 0.6828 0.7545 1.0
H H8 8 0.0894 0.1886 0.1104 1.0
H H9 8 0.1024 0.0296 0.1291 1.0
H H10 8 0.1109 0.2353 0.5094 0.5
H H11 8 0.1370 0.6401 0.1806 1.0
H H12 8 0.1396 0.6278 0.5301 1.0
H H13 8 0.1426 0.0545 0.8291 1.0
H H14 8 0.1739 0.6523 0.3628 1.0
H H15 8 0.1788 0.1944 0.8258 1.0
H H16 8 0.2159 0.5054 0.3358 1.0
H H17 8 0.2324 0.6532 0.0346 1.0
H H18 8 0.2421 0.5215 0.1217 1.0
C C19 8 0.0082 0.0790 0.9759 1.0
C C20 8 0.0274 0.5985 0.1146 1.0
C C21 8 0.0495 0.5878 0.9344 1.0
C C22 8 0.1005 0.0473 0.9794 1.0
C C23 8 0.1158 0.6267 0.1186 1.0
C C24 8 0.1361 0.0246 0.0667 1.0
C C25 8 0.1375 0.1803 0.0599 1.0
C C26 8 0.1395 0.6154 0.9373 1.0
C C27 8 0.1605 0.0395 0.8905 1.0
C C28 8 0.1721 0.6348 0.0316 1.0
C C29 8 0.1903 0.1841 0.8928 1.0
C C30 8 0.2007 0.6442 0.5140 1.0
C C31 8 0.2065 0.6219 0.8482 1.0
C C32 8 0.2212 0.6592 0.4149 1.0
C C33 8 0.2219 0.5056 0.0621 1.0
C C34 8 0.2250 0.1544 0.0885 1.0
C C35 8 0.2335 0.1386 0.1952 1.0
C C36 8 0.2453 0.0098 0.8954 1.0
C C37 4 0.0570 0.2500 0.4690 1.0
C C38 4 0.0867 0.2500 0.3620 1.0
Br Br39 8 0.0294 0.5283 0.6648 1.0
Br Br40 8 0.0619 0.1189 0.6206 1.0
Br Br41 4 0.0444 0.7500 0.2560 1.0
Br Br42 4 0.1199 0.7500 0.9033 1.0
N N43 8 0.0794 0.6554 0.7196 1.0
N N44 8 0.1191 0.1939 0.9651 1.0
N N45 8 0.1549 0.1236 0.2500 1.0
N N46 8 0.1770 0.6370 0.7536 1.0
N N47 8 0.1925 0.1138 0.3467 1.0
N N48 8 0.2243 0.0129 0.4787 1.0
N N49 4 0.1100 0.2500 0.2838 1.0
]
|
[0.07,0.154,0.489,0.173,0.275,0.289,0.806,0.387,0.261,0.462,0.555,0.397,0.569,0.358,0.246,0.315,0.338,0.945,0.235,0.922,1.0,0.96,0.942,0.739,0.728,0.728,0.673,0.631,0.566,0.535,0.481,0.481,0.452,0.44,0.44,0.432,0.425,0.422,0.418,0.375]
|
COD
|
2201231
|
C24H56N4Si4Zr
|
data_[Zr3Si12H168C72N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [10.4730]
_cell_length_b [10.4730]
_cell_length_c [28.1660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [ZrSi4H56(C6N)4]
_chemical_formula_sum '[Zr3 Si12 H168 C72 N12]'
_cell_volume [2675.4572]
_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
[
Zr Zr0 3 0.2770 0.2203 0.2304 1.0
Si Si1 3 0.0084 0.8721 0.2537 1.0
Si Si2 3 0.1152 0.6489 0.8092 1.0
Si Si3 3 0.1921 0.7966 0.9843 1.0
Si Si4 3 0.5477 0.1437 0.2074 1.0
H H5 3 0.0018 0.5517 0.0443 1.0
H H6 3 0.0048 0.4018 0.2805 1.0
H H7 3 0.0085 0.1564 0.6552 1.0
H H8 3 0.0143 0.1718 0.8394 1.0
H H9 3 0.0146 0.7659 0.4647 1.0
H H10 3 0.0340 0.2094 0.3693 1.0
H H11 3 0.0532 0.2928 0.6221 1.0
H H12 3 0.0555 0.2419 0.9229 1.0
H H13 3 0.0599 0.6543 0.7280 1.0
H H14 3 0.0604 0.5077 0.7387 1.0
H H15 3 0.0648 0.5466 0.5887 1.0
H H16 3 0.0715 0.6379 0.5437 1.0
H H17 3 0.0745 0.4193 0.8388 1.0
H H18 3 0.0751 0.7087 0.2165 1.0
H H19 3 0.0755 0.0376 0.7274 1.0
H H20 3 0.0758 0.9213 0.6306 1.0
H H21 3 0.0940 0.3691 0.2424 1.0
H H22 3 0.0955 0.3637 0.3937 1.0
H H23 3 0.0956 0.8088 0.0591 1.0
H H24 3 0.0971 0.2826 0.0859 1.0
H H25 3 0.1038 0.5267 0.8815 1.0
H H26 3 0.1145 0.8279 0.3210 1.0
H H27 3 0.1196 0.2529 0.7631 1.0
H H28 3 0.1253 0.0747 0.4677 1.0
H H29 3 0.1442 0.0503 0.8595 1.0
H H30 3 0.1602 0.1233 0.1242 1.0
H H31 3 0.1895 0.5420 0.1112 1.0
H H32 3 0.2186 0.5854 0.1651 1.0
H H33 3 0.2286 0.6229 0.3408 1.0
H H34 3 0.2433 0.0387 0.6360 1.0
H H35 3 0.2468 0.1439 0.7280 1.0
H H36 3 0.2491 0.6183 0.0113 1.0
H H37 3 0.2597 0.0168 0.9428 1.0
H H38 3 0.2728 0.0188 0.7924 1.0
H H39 3 0.3153 0.2428 0.5276 1.0
H H40 3 0.3187 0.6559 0.4602 1.0
H H41 3 0.3225 0.6451 0.2950 1.0
H H42 3 0.3229 0.0070 0.1659 1.0
H H43 3 0.3778 0.3459 0.9197 1.0
H H44 3 0.3842 0.3102 0.5771 1.0
H H45 3 0.3847 0.2280 0.3356 1.0
H H46 3 0.4309 0.1452 0.1357 1.0
H H47 3 0.4503 0.0062 0.1369 1.0
H H48 3 0.4602 0.0331 0.6736 1.0
H H49 3 0.4770 0.4010 0.0863 1.0
H H50 3 0.4888 0.2393 0.8258 1.0
H H51 3 0.4980 0.0513 0.5235 1.0
H H52 3 0.5074 0.1866 0.7392 1.0
H H53 3 0.5107 0.3039 0.6700 1.0
H H54 3 0.5109 0.1966 0.8772 1.0
H H55 3 0.5608 0.2834 0.9581 1.0
H H56 3 0.5666 0.3230 0.4020 1.0
H H57 3 0.5797 0.2141 0.0366 1.0
H H58 3 0.5823 0.1869 0.6048 1.0
H H59 3 0.5878 0.1843 0.3271 1.0
H H60 3 0.6271 0.3547 0.5090 1.0
C C61 3 0.0061 0.0528 0.1781 1.0
C C62 3 0.0073 0.1699 0.9475 1.0
C C63 3 0.0086 0.5731 0.5682 1.0
C C64 3 0.0192 0.1031 0.8174 1.0
C C65 3 0.0294 0.5744 0.7500 1.0
C C66 3 0.0296 0.2101 0.1083 1.0
C C67 3 0.0458 0.8578 0.4479 1.0
C C68 3 0.0529 0.4911 0.8518 1.0
C C69 3 0.0532 0.3464 0.2739 1.0
C C70 3 0.0544 0.8840 0.8095 1.0
C C71 3 0.0853 0.2293 0.6355 1.0
C C72 3 0.1210 0.3026 0.3753 1.0
C C73 3 0.1611 0.0865 0.7479 1.0
C C74 3 0.2634 0.5829 0.1356 1.0
C C75 3 0.2951 0.5980 0.3254 1.0
C C76 3 0.3010 0.2819 0.5566 1.0
C C77 3 0.4228 0.0661 0.1551 1.0
C C78 3 0.4331 0.3223 0.3186 1.0
C C79 3 0.5178 0.4452 0.3560 1.0
C C80 3 0.5441 0.3184 0.2845 1.0
C C81 3 0.5553 0.2678 0.8522 1.0
C C82 3 0.5873 0.2103 0.7171 1.0
C C83 3 0.6049 0.3319 0.6847 1.0
C C84 3 0.6352 0.3544 0.9794 1.0
N N85 3 0.0201 0.6834 0.9602 1.0
N N86 3 0.0592 0.7627 0.8343 1.0
N N87 3 0.0851 0.0247 0.2170 1.0
N N88 3 0.4678 0.2158 0.2440 1.0
]
|
[0.129,0.28,0.129,0.114,0.228,0.228,0.114,0.237,0.322,0.322,0.426,0.308,0.308,0.242,0.242,0.47,0.47,0.151,0.452,0.177,1.0,0.966,0.889,0.823,0.745,0.732,0.731,0.594,0.547,0.535,0.51,0.506,0.493,0.454,0.445,0.426,0.424,0.415,0.383,0.379]
|
COD
|
2230333
|
C14H16O3
|
data_[H64C56O12]
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 [5.9400]
_cell_length_b [12.6610]
_cell_length_c [15.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C14O3]
_chemical_formula_sum '[H64 C56 O12]'
_cell_volume [1197.3601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0037 0.7127 0.5077 1.0
H H1 4 0.0116 0.8577 0.7533 1.0
H H2 4 0.0334 0.8483 0.3649 1.0
H H3 4 0.0539 0.0671 0.3520 1.0
H H4 4 0.0589 0.6806 0.6005 1.0
H H5 4 0.0667 0.4844 0.8772 1.0
H H6 4 0.1311 0.2097 0.5096 1.0
H H7 4 0.1397 0.2587 0.9181 1.0
H H8 4 0.1423 0.8428 0.0379 1.0
H H9 4 0.1426 0.3974 0.3167 1.0
H H10 4 0.1572 0.4942 0.1596 1.0
H H11 4 0.1916 0.5960 0.0355 1.0
H H12 4 0.1925 0.4749 0.0138 1.0
H H13 4 0.2190 0.9160 0.3208 1.0
H H14 4 0.2198 0.8505 0.9440 1.0
H H15 4 0.2445 0.2406 0.6746 1.0
C C16 4 0.0254 0.5067 0.1250 1.0
C C17 4 0.0265 0.6353 0.8381 1.0
C C18 4 0.0486 0.0391 0.6158 1.0
C C19 4 0.0487 0.7921 0.7756 1.0
C C20 4 0.0596 0.1978 0.9381 1.0
C C21 4 0.0930 0.2275 0.6851 1.0
C C22 4 0.1009 0.5323 0.0353 1.0
C C23 4 0.1041 0.0479 0.5211 1.0
C C24 4 0.1251 0.0568 0.0946 1.0
C C25 4 0.1270 0.9106 0.3709 1.0
C C26 4 0.2194 0.1057 0.9450 1.0
C C27 4 0.2300 0.1507 0.5013 1.0
C C28 4 0.2372 0.0441 0.0129 1.0
C C29 4 0.2403 0.6508 0.8107 1.0
O O30 4 0.0425 0.6039 0.3850 1.0
O O31 4 0.2406 0.0000 0.1531 1.0
O O32 4 0.2416 0.2534 0.2732 1.0
]
|
[0.321,0.199,0.183,0.294,0.228,0.236,0.221,0.42,0.155,0.378,0.26,0.314,0.294,0.261,0.146,0.54,0.193,0.3,0.201,0.375,1.0,0.758,0.668,0.539,0.525,0.356,0.347,0.342,0.336,0.332,0.332,0.302,0.274,0.274,0.237,0.211,0.208,0.202,0.192,0.183]
|
COD
|
2013737
|
C9H11N2NaO9S
|
data_[Na4H44C36S4N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [8.2030]
_cell_length_b [11.5660]
_cell_length_c [16.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH11C9SN2O9]
_chemical_formula_sum '[Na4 H44 C36 S4 N8 O36]'
_cell_volume [1378.7057]
_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 0.2127 0.6412 0.1600 1.0
H H1 4 0.0182 0.0710 0.6591 1.0
H H2 4 0.0298 0.2133 0.5398 1.0
H H3 4 0.0927 0.0164 0.3376 1.0
H H4 4 0.1341 0.0281 0.8780 1.0
H H5 4 0.2732 0.1817 0.2982 1.0
H H6 4 0.3100 0.0774 0.1488 1.0
H H7 4 0.3311 0.0933 0.4691 1.0
H H8 4 0.3647 0.0835 0.3107 1.0
H H9 4 0.3710 0.0418 0.5592 1.0
H H10 4 0.4206 0.7309 0.8526 1.0
H H11 4 0.4790 0.7070 0.5596 1.0
C C12 4 0.0910 0.1760 0.9855 1.0
C C13 4 0.1641 0.5321 0.9595 1.0
C C14 4 0.1994 0.0020 0.9369 1.0
C C15 4 0.2016 0.0667 0.0083 1.0
C C16 4 0.3022 0.6616 0.3772 1.0
C C17 4 0.3031 0.5998 0.4564 1.0
C C18 4 0.3076 0.0304 0.0995 1.0
C C19 4 0.4098 0.6371 0.5471 1.0
C C20 4 0.4108 0.5708 0.6180 1.0
S S21 4 0.4527 0.1178 0.7667 1.0
N N22 4 0.0569 0.5237 0.8674 1.0
N N23 4 0.3044 0.0433 0.5001 1.0
O O24 4 0.0034 0.2113 0.9066 1.0
O O25 4 0.0971 0.2273 0.0578 1.0
O O26 4 0.1320 0.6052 0.0066 1.0
O O27 4 0.2092 0.6289 0.2982 1.0
O O28 4 0.2763 0.1555 0.7588 1.0
O O29 4 0.2990 0.1169 0.3254 1.0
O O30 4 0.4158 0.7476 0.9005 1.0
O O31 4 0.4350 0.0187 0.7080 1.0
O O32 4 0.4433 0.7129 0.7460 1.0
]
|
[0.303,0.296,0.235,0.378,0.369,0.508,0.383,0.498,0.453,0.516,0.25,0.904,0.46,0.625,0.292,0.631,0.444,0.375,0.272,0.253,1.0,0.612,0.434,0.248,0.246,0.226,0.219,0.206,0.206,0.197,0.183,0.178,0.149,0.143,0.142,0.142,0.128,0.127,0.124,0.118]
|
COD
|
2226849
|
C8H9N5O
|
data_[H36C32N20O4]
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 [Pna2_1]
_cell_length_a [11.1369]
_cell_length_b [18.9130]
_cell_length_c [4.0311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H9C8N5O]
_chemical_formula_sum '[H36 C32 N20 O4]'
_cell_volume [849.0794]
_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 0.0441 0.0784 0.0017 1.0
H H1 4 0.0469 0.4683 0.5019 1.0
H H2 4 0.0718 0.0582 0.6239 1.0
H H3 4 0.1730 0.7070 0.6740 1.0
H H4 4 0.1768 0.0880 0.8562 1.0
H H5 4 0.1796 0.9460 0.2381 1.0
H H6 4 0.1890 0.7902 0.6510 1.0
H H7 4 0.2160 0.5013 0.8224 1.0
H H8 4 0.2392 0.9467 0.5992 1.0
C C9 4 0.0246 0.6309 0.9326 1.0
C C10 4 0.0582 0.4198 0.5552 1.0
C C11 4 0.0607 0.1647 0.7008 1.0
C C12 4 0.0625 0.7622 0.9112 1.0
C C13 4 0.0909 0.0910 0.8046 1.0
C C14 4 0.1035 0.2826 0.7314 1.0
C C15 4 0.1535 0.4007 0.7475 1.0
C C16 4 0.2457 0.4532 0.8617 1.0
N N17 4 0.0037 0.2970 0.5265 1.0
N N18 4 0.0341 0.8274 0.9989 1.0
N N19 4 0.1294 0.2158 0.8214 1.0
N N20 4 0.1531 0.7513 0.7096 1.0
N N21 4 0.1745 0.3329 0.8415 1.0
O O22 4 0.1124 0.6178 0.7589 1.0
]
|
[0.502,0.177,0.511,0.499,0.102,0.536,0.858,0.533,0.104,0.646,0.511,0.803,0.545,0.266,0.308,0.765,0.798,0.179,0.903,0.812,1.0,0.375,0.254,0.215,0.168,0.132,0.106,0.098,0.095,0.091,0.086,0.08,0.073,0.06,0.059,0.057,0.055,0.054,0.052,0.052]
|
COD
|
2208496
|
C16H19FSi
|
data_[Si4H76C64F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5029]
_cell_length_b [22.9840]
_cell_length_c [7.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH19C16F]
_chemical_formula_sum '[Si4 H76 C64 F4]'
_cell_volume [1471.4305]
_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
[
Si Si0 4 0.2667 0.0944 0.6007 1.0
H H1 4 0.0038 0.5421 0.8794 1.0
H H2 4 0.0426 0.1047 0.1985 1.0
H H3 4 0.0807 0.7366 0.7989 1.0
H H4 4 0.1266 0.0454 0.2076 1.0
H H5 4 0.1321 0.2075 0.6454 1.0
H H6 4 0.1350 0.0946 0.0627 1.0
H H7 4 0.1931 0.1945 0.3310 1.0
H H8 4 0.2062 0.6564 0.2550 1.0
H H9 4 0.2166 0.5718 0.8281 1.0
H H10 4 0.2462 0.5615 0.3637 1.0
H H11 4 0.2533 0.6687 0.7821 1.0
H H12 4 0.2842 0.1834 0.1943 1.0
H H13 4 0.3711 0.1913 0.4236 1.0
H H14 4 0.3810 0.7269 0.4184 1.0
H H15 4 0.4026 0.2025 0.8153 1.0
H H16 4 0.4091 0.0407 0.3605 1.0
H H17 4 0.4129 0.0879 0.2069 1.0
H H18 4 0.4622 0.5366 0.6293 1.0
H H19 4 0.4974 0.5982 0.0655 1.0
C C20 4 0.0176 0.5815 0.8624 1.0
C C21 4 0.0635 0.1797 0.6528 1.0
C C22 4 0.0648 0.6973 0.8146 1.0
C C23 4 0.0915 0.1211 0.6310 1.0
C C24 4 0.1312 0.0867 0.1903 1.0
C C25 4 0.1455 0.5992 0.8315 1.0
C C26 4 0.1680 0.6569 0.8057 1.0
C C27 4 0.2725 0.1110 0.3516 1.0
C C28 4 0.2810 0.1760 0.3225 1.0
C C29 4 0.2931 0.6465 0.3637 1.0
C C30 4 0.3174 0.5900 0.4280 1.0
C C31 4 0.3975 0.6884 0.4606 1.0
C C32 4 0.4122 0.0817 0.3370 1.0
C C33 4 0.4436 0.1167 0.8108 1.0
C C34 4 0.4471 0.5752 0.5879 1.0
C C35 4 0.4725 0.1736 0.8791 1.0
F F36 4 0.2605 0.0250 0.6136 1.0
]
|
[0.456,0.315,0.298,0.17,0.171,0.275,0.366,0.422,0.573,0.251,0.285,0.799,0.325,0.233,0.141,0.633,0.57,0.436,0.42,0.35,1.0,0.509,0.452,0.324,0.277,0.229,0.219,0.204,0.195,0.184,0.17,0.163,0.161,0.16,0.159,0.152,0.15,0.149,0.147,0.147]
|
COD
|
2105038
|
C10H18O4
|
data_[H72C40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1000]
_cell_length_b [10.6350]
_cell_length_c [11.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5O2]
_chemical_formula_sum '[H72 C40 O16]'
_cell_volume [1169.4639]
_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 0.0162 0.6637 0.8957 1.0
H H1 4 0.0363 0.6528 0.6324 1.0
H H2 4 0.0460 0.0843 0.4044 1.0
H H3 4 0.1023 0.2323 0.1519 1.0
H H4 4 0.1159 0.1549 0.7489 1.0
H H5 4 0.1452 0.7393 0.1699 1.0
H H6 4 0.1453 0.0837 0.3352 1.0
H H7 4 0.1575 0.1937 0.4366 1.0
H H8 4 0.1658 0.6571 0.7791 1.0
H H9 4 0.2985 0.5532 0.1513 1.0
H H10 4 0.3370 0.0270 0.7930 1.0
H H11 4 0.3560 0.1333 0.2738 1.0
H H12 4 0.3716 0.0755 0.6721 1.0
H H13 4 0.4054 0.2124 0.0887 1.0
H H14 4 0.4327 0.7315 0.3018 1.0
H H15 4 0.4406 0.0097 0.3622 1.0
H H16 4 0.4741 0.6445 0.4330 1.0
H H17 4 0.4860 0.6435 0.1156 1.0
C C18 4 0.0135 0.7117 0.2499 1.0
C C19 4 0.0522 0.2112 0.6827 1.0
C C20 4 0.0918 0.1356 0.3663 1.0
C C21 4 0.0988 0.7089 0.7051 1.0
C C22 4 0.2085 0.6419 0.4604 1.0
C C23 4 0.2743 0.5213 0.5420 1.0
C C24 4 0.3655 0.0053 0.7196 1.0
C C25 4 0.4462 0.0886 0.3165 1.0
C C26 4 0.4956 0.0585 0.2153 1.0
C C27 4 0.4976 0.1718 0.1354 1.0
O O28 4 0.1008 0.6118 0.3456 1.0
O O29 4 0.2105 0.0725 0.0324 1.0
O O30 4 0.2525 0.7450 0.5021 1.0
O O31 4 0.4062 0.5415 0.6213 1.0
]
|
[0.526,0.222,0.446,0.359,0.407,0.172,0.387,0.264,0.273,0.826,0.449,0.324,0.427,0.55,0.634,0.395,0.253,0.748,0.479,0.527,1.0,0.991,0.813,0.76,0.563,0.562,0.514,0.489,0.465,0.448,0.32,0.301,0.295,0.28,0.268,0.265,0.263,0.255,0.25,0.247]
|
COD
|
2312728
|
Ni3O8V2
|
data_[V8Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0208]
_cell_length_b [11.4884]
_cell_length_c [8.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [V2Ni3O8]
_chemical_formula_sum '[V8 Ni12 O32]'
_cell_volume [575.9078]
_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
[
V V0 8 0.0000 0.1229 0.6209 1.0
Ni Ni1 8 0.2500 0.1325 0.2500 1.0
Ni Ni2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.2257 0.6213 0.9969 1.0
O O4 8 0.0000 0.0017 0.7574 1.0
O O5 8 0.0000 0.2499 0.2263 1.0
]
|
[0.937,0.66,0.757,0.697,0.97,0.329,0.477,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.954,0.954,0.954,0.954,0.921,0.921,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2238255
|
C25H36N2O2
|
data_[H144C100N8O8]
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 [21.0879]
_cell_length_b [6.2110]
_cell_length_c [17.9086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36C25(NO)2]
_chemical_formula_sum '[H144 C100 N8 O8]'
_cell_volume [2215.5727]
_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 0.0093 0.5906 0.0866 1.0
H H1 4 0.0099 0.5687 0.7964 1.0
H H2 4 0.0232 0.0331 0.1328 1.0
H H3 4 0.0278 0.7142 0.4156 1.0
H H4 4 0.0335 0.1405 0.0564 1.0
H H5 4 0.0412 0.2433 0.7562 1.0
H H6 4 0.0641 0.5025 0.2568 1.0
H H7 4 0.0714 0.5164 0.0599 1.0
H H8 4 0.0841 0.6583 0.1381 1.0
H H9 4 0.1152 0.1728 0.9381 1.0
H H10 4 0.1175 0.5241 0.7285 1.0
H H11 4 0.1609 0.6510 0.5114 1.0
H H12 4 0.1628 0.6081 0.3758 1.0
H H13 4 0.1629 0.1777 0.5063 1.0
H H14 4 0.1630 0.1537 0.4174 1.0
H H15 4 0.1806 0.5307 0.1610 1.0
H H16 4 0.2104 0.5144 0.5825 1.0
H H17 4 0.2141 0.0569 0.8574 1.0
H H18 4 0.2269 0.6453 0.7778 1.0
H H19 4 0.2396 0.7015 0.5417 1.0
H H20 4 0.2415 0.6596 0.4057 1.0
H H21 4 0.2617 0.0508 0.4354 1.0
H H22 4 0.2954 0.6215 0.2040 1.0
H H23 4 0.3187 0.0639 0.6566 1.0
H H24 4 0.3339 0.5608 0.5758 1.0
H H25 4 0.3487 0.0875 0.8744 1.0
H H26 4 0.3499 0.6602 0.3475 1.0
H H27 4 0.3648 0.6113 0.9810 1.0
H H28 4 0.3650 0.1550 0.2840 1.0
H H29 4 0.4071 0.7173 0.2331 1.0
H H30 4 0.4483 0.0911 0.2031 1.0
H H31 4 0.4492 0.5055 0.2276 1.0
H H32 4 0.4524 0.5964 0.6437 1.0
H H33 4 0.4547 0.6235 0.4451 1.0
H H34 4 0.4654 0.1139 0.9146 1.0
H H35 4 0.5000 0.6220 0.8760 1.0
C C36 4 0.0191 0.1665 0.1023 1.0
C C37 4 0.0373 0.1130 0.7241 1.0
C C38 4 0.0564 0.5445 0.1053 1.0
C C39 4 0.0631 0.1602 0.6542 1.0
C C40 4 0.1361 0.2346 0.6878 1.0
C C41 4 0.1525 0.0656 0.2240 1.0
C C42 4 0.1589 0.2445 0.9574 1.0
C C43 4 0.1899 0.1077 0.6847 1.0
C C44 4 0.2058 0.5876 0.5326 1.0
C C45 4 0.2078 0.5451 0.3962 1.0
C C46 4 0.2157 0.0732 0.9738 1.0
C C47 4 0.2178 0.5074 0.7537 1.0
C C48 4 0.2557 0.1742 0.7145 1.0
C C49 4 0.2701 0.1207 0.2484 1.0
C C50 4 0.2846 0.1803 0.0040 1.0
C C51 4 0.2970 0.1210 0.4750 1.0
C C52 4 0.3104 0.0301 0.7067 1.0
C C53 4 0.3396 0.0791 0.0576 1.0
C C54 4 0.3586 0.0247 0.5019 1.0
C C55 4 0.3720 0.5180 0.3511 1.0
C C56 4 0.4026 0.1740 0.0857 1.0
C C57 4 0.4124 0.1211 0.5592 1.0
C C58 4 0.4266 0.5821 0.2603 1.0
C C59 4 0.4463 0.5308 0.3979 1.0
C C60 4 0.4565 0.0610 0.1528 1.0
N N61 4 0.3739 0.0545 0.7732 1.0
N N62 4 0.4744 0.6280 0.3394 1.0
O O63 4 0.3337 0.0410 0.2754 1.0
O O64 4 0.4712 0.0117 0.5876 1.0
]
|
[0.116,0.169,0.198,0.528,0.494,0.564,0.54,0.237,0.275,0.197,0.317,0.13,0.366,0.346,0.858,0.224,0.689,0.496,0.393,0.331,1.0,0.969,0.568,0.519,0.386,0.379,0.345,0.313,0.296,0.268,0.261,0.247,0.245,0.22,0.22,0.215,0.179,0.15,0.148,0.145]
|
COD
|
2013516
|
C12H12N2O5
|
data_[H24C24N4O10]
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 [5.2813]
_cell_length_b [8.7367]
_cell_length_c [12.9843]
_cell_angle_alpha [80.4656]
_cell_angle_beta [81.4302]
_cell_angle_gamma [83.8830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C12N2O5]
_chemical_formula_sum '[H24 C24 N4 O10]'
_cell_volume [582.1749]
_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 0.0386 0.5000 0.8768 1.0
H H1 2 0.0405 0.1743 0.6320 1.0
H H2 2 0.0741 0.6607 0.0639 1.0
H H3 2 0.1983 0.1473 0.4645 1.0
H H4 2 0.2058 0.0652 0.3003 1.0
H H5 2 0.2095 0.3172 0.5807 1.0
H H6 2 0.2847 0.3223 0.0184 1.0
H H7 2 0.3614 0.0983 0.9458 1.0
H H8 2 0.3804 0.8212 0.1075 1.0
H H9 2 0.4433 0.4219 0.9185 1.0
H H10 2 0.4546 0.6628 0.7440 1.0
H H11 2 0.4593 0.5773 0.5821 1.0
C C12 2 0.0330 0.6395 0.2844 1.0
C C13 2 0.0375 0.2892 0.6158 1.0
C C14 2 0.0669 0.1858 0.4219 1.0
C C15 2 0.0712 0.1367 0.3251 1.0
C C16 2 0.0746 0.3854 0.8905 1.0
C C17 2 0.1245 0.8061 0.7343 1.0
C C18 2 0.1311 0.7080 0.5437 1.0
C C19 2 0.3218 0.3401 0.9405 1.0
C C20 2 0.3230 0.7003 0.7014 1.0
C C21 2 0.3259 0.6504 0.6058 1.0
C C22 2 0.3410 0.2072 0.7921 1.0
C C23 2 0.4296 0.1901 0.8988 1.0
N N24 2 0.1232 0.8584 0.8355 1.0
N N25 2 0.1315 0.3198 0.7912 1.0
O O26 2 0.0420 0.0399 0.1385 1.0
O O27 2 0.1531 0.6505 0.4507 1.0
O O28 2 0.2228 0.5506 0.2689 1.0
O O29 2 0.2884 0.7983 0.8909 1.0
O O30 2 0.4258 0.1359 0.7200 1.0
]
|
[0.488,0.522,0.452,0.459,0.503,0.24,0.5,0.471,0.465,0.865,0.28,0.5,0.514,0.54,0.972,0.921,0.962,0.391,0.642,0.6,1.0,0.909,0.867,0.814,0.807,0.771,0.761,0.761,0.723,0.718,0.696,0.683,0.667,0.655,0.597,0.565,0.544,0.531,0.529,0.527]
|
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