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
|
2232129
|
C22H22O3
|
data_[H88C88O12]
loop_
_atom_type_symbol
_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 [10.5238]
_cell_length_b [12.2289]
_cell_length_c [15.0504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C22O3]
_chemical_formula_sum '[H88 C88 O12]'
_cell_volume [1804.1045]
_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 0.0067 0.7199 0.9382 1.0
H H1 4 0.0441 0.0773 0.3414 1.0
H H2 4 0.0533 0.5986 0.9241 1.0
H H3 4 0.0583 0.1170 0.5281 1.0
H H4 4 0.0867 0.0146 0.1212 1.0
H H5 4 0.1018 0.6095 0.3795 1.0
H H6 4 0.1250 0.1259 0.2784 1.0
H H7 4 0.1292 0.6898 0.1611 1.0
H H8 4 0.1927 0.5544 0.3265 1.0
H H9 4 0.1969 0.1211 0.3921 1.0
H H10 4 0.2094 0.2410 0.0519 1.0
H H11 4 0.2396 0.5467 0.4401 1.0
H H12 4 0.2713 0.5954 0.8410 1.0
H H13 4 0.2800 0.6805 0.5883 1.0
H H14 4 0.2923 0.0081 0.6248 1.0
H H15 4 0.2992 0.5636 0.6394 1.0
H H16 4 0.3271 0.7011 0.9063 1.0
H H17 4 0.3376 0.6726 0.7023 1.0
H H18 4 0.3916 0.1220 0.0944 1.0
H H19 4 0.4196 0.5245 0.2822 1.0
H H20 4 0.4302 0.6056 0.9045 1.0
H H21 4 0.4809 0.2085 0.4584 1.0
C C22 4 0.0237 0.1440 0.5763 1.0
C C23 4 0.0504 0.5540 0.6300 1.0
C C24 4 0.0561 0.2452 0.3462 1.0
C C25 4 0.0755 0.7459 0.6535 1.0
C C26 4 0.0818 0.0578 0.8700 1.0
C C27 4 0.1103 0.1325 0.3389 1.0
C C28 4 0.1309 0.6464 0.6422 1.0
C C29 4 0.1350 0.1595 0.8572 1.0
C C30 4 0.1610 0.5474 0.3799 1.0
C C31 4 0.2322 0.2142 0.6888 1.0
C C32 4 0.2630 0.2296 0.1173 1.0
C C33 4 0.2745 0.6402 0.6431 1.0
C C34 4 0.2781 0.1649 0.8588 1.0
C C35 4 0.3098 0.2289 0.7844 1.0
C C36 4 0.3376 0.6219 0.9016 1.0
C C37 4 0.3656 0.5426 0.1413 1.0
C C38 4 0.3704 0.1589 0.1428 1.0
C C39 4 0.3963 0.5973 0.0689 1.0
C C40 4 0.4213 0.1958 0.3119 1.0
C C41 4 0.4404 0.5625 0.2341 1.0
C C42 4 0.4507 0.1390 0.2391 1.0
C C43 4 0.4999 0.6722 0.0911 1.0
O O44 4 0.1289 0.1390 0.6677 1.0
O O45 4 0.3145 0.5692 0.9784 1.0
O O46 4 0.3702 0.1177 0.9210 1.0
]
|
[0.282,0.247,0.265,0.19,0.307,0.162,0.262,0.324,0.474,0.128,0.266,0.503,0.258,0.635,0.458,0.481,0.315,0.287,0.277,0.402,1.0,0.751,0.467,0.376,0.235,0.184,0.182,0.176,0.162,0.15,0.149,0.144,0.14,0.138,0.122,0.115,0.099,0.099,0.098,0.098]
|
COD
|
2022791
|
C19H20Cl2N2
|
data_[H160C152N16Cl16]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [30.9062]
_cell_length_b [6.2725]
_cell_length_c [23.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H20C19(NCl)2]
_chemical_formula_sum '[H160 C152 N16 Cl16]'
_cell_volume [3604.0847]
_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 0.0413 0.2862 0.3441 1.0
H H1 8 0.0618 0.1394 0.0450 1.0
H H2 8 0.0767 0.0828 0.8659 1.0
H H3 8 0.0775 0.1278 0.9593 1.0
H H4 8 0.0822 0.4807 0.3875 1.0
H H5 8 0.0841 0.3521 0.3298 1.0
H H6 8 0.1096 0.3653 0.2491 1.0
H H7 8 0.1217 0.0132 0.8561 1.0
H H8 8 0.1229 0.5429 0.1101 1.0
H H9 8 0.1372 0.4692 0.5230 1.0
H H10 8 0.1395 0.1321 0.9280 1.0
H H11 8 0.1544 0.3511 0.8289 1.0
H H12 8 0.1813 0.4127 0.4778 1.0
H H13 8 0.1848 0.2650 0.4249 1.0
H H14 8 0.2039 0.1742 0.5010 1.0
H H15 8 0.2050 0.2502 0.0612 1.0
H H16 8 0.2070 0.0010 0.6440 1.0
H H17 8 0.2397 0.1869 0.9261 1.0
H H18 8 0.2462 0.4138 0.1238 1.0
H H19 8 0.2476 0.7761 0.7719 1.0
C C20 8 0.0472 0.2646 0.6436 1.0
C C21 8 0.0775 0.0155 0.0409 1.0
C C22 8 0.0781 0.3401 0.3664 1.0
C C23 8 0.0819 0.1409 0.6421 1.0
C C24 8 0.0868 0.0082 0.9898 1.0
C C25 8 0.0908 0.1579 0.5864 1.0
C C26 8 0.1097 0.1708 0.4822 1.0
C C27 8 0.1134 0.3379 0.5794 1.0
C C28 8 0.1139 0.0300 0.8908 1.0
C C29 8 0.1198 0.1855 0.4256 1.0
C C30 8 0.1222 0.3440 0.5276 1.0
C C31 8 0.1467 0.3930 0.2703 1.0
C C32 8 0.1735 0.5606 0.3180 1.0
C C33 8 0.1747 0.2652 0.2538 1.0
C C34 8 0.1777 0.2667 0.4605 1.0
C C35 8 0.2281 0.3974 0.8505 1.0
C C36 8 0.2289 0.3078 0.2845 1.0
C C37 8 0.2434 0.2860 0.0975 1.0
C C38 8 0.2444 0.0264 0.6663 1.0
N N39 8 0.1090 0.0184 0.1963 1.0
N N40 8 0.1496 0.0958 0.2033 1.0
Cl Cl41 8 0.0100 0.4645 0.5825 1.0
Cl Cl42 8 0.0364 0.2406 0.7075 1.0
]
|
[0.482,0.862,0.669,0.244,0.162,0.85,0.995,0.751,0.419,0.62,0.389,0.941,0.255,0.654,0.7,0.326,0.712,0.489,0.884,0.4,1.0,0.478,0.428,0.357,0.279,0.262,0.255,0.247,0.232,0.222,0.207,0.182,0.168,0.168,0.163,0.157,0.15,0.145,0.125,0.124]
|
COD
|
2022864
|
N2Si
|
data_[Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [4.1205]
_cell_length_b [4.1205]
_cell_length_c [4.1205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SiN2]
_chemical_formula_sum '[Si4 N8]'
_cell_volume [69.9600]
_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 0.0000 0.0000 0.5000 1.0
N N1 8 0.0982 0.0982 0.0982 1.0
]
|
[0.488,0.852,0.897,0.42,0.549,0.942,0.606,0.986,0.758,0.986,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.553,0.413,0.188,0.155,0.102,0.094,0.08,0.01,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2240291
|
C14H21ClN2O2
|
data_[H84C56N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9115]
_cell_length_b [6.6899]
_cell_length_c [19.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C14N2ClO2]
_chemical_formula_sum '[H84 C56 N8 Cl4 O8]'
_cell_volume [1518.6738]
_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 0.5678 0.3069 1.0
H H1 4 0.0172 0.7136 0.6170 1.0
H H2 4 0.0454 0.0820 0.6467 1.0
H H3 4 0.0712 0.6371 0.0503 1.0
H H4 4 0.0825 0.6393 0.4051 1.0
H H5 4 0.0829 0.5050 0.2228 1.0
H H6 4 0.1193 0.2407 0.8641 1.0
H H7 4 0.1962 0.0607 0.5471 1.0
H H8 4 0.2017 0.1220 0.9517 1.0
H H9 4 0.2184 0.7472 0.8957 1.0
H H10 4 0.2383 0.1994 0.3293 1.0
H H11 4 0.2646 0.7205 0.7988 1.0
H H12 4 0.2772 0.0837 0.7549 1.0
H H13 4 0.2973 0.0769 0.1630 1.0
H H14 4 0.3258 0.6240 0.4605 1.0
H H15 4 0.3383 0.2122 0.9200 1.0
H H16 4 0.3659 0.6437 0.8916 1.0
H H17 4 0.3855 0.2070 0.8234 1.0
H H18 4 0.4233 0.6227 0.6623 1.0
H H19 4 0.4252 0.6390 0.3279 1.0
H H20 4 0.4625 0.5605 0.4197 1.0
C C21 4 0.0528 0.5225 0.3673 1.0
C C22 4 0.0953 0.0074 0.1138 1.0
C C23 4 0.1422 0.6860 0.0730 1.0
C C24 4 0.1480 0.1086 0.8884 1.0
C C25 4 0.1717 0.6234 0.6079 1.0
C C26 4 0.2166 0.5669 0.0712 1.0
C C27 4 0.2683 0.6539 0.3990 1.0
C C28 4 0.2770 0.5521 0.6405 1.0
C C29 4 0.2804 0.1797 0.8588 1.0
C C30 4 0.3214 0.6406 0.1058 1.0
C C31 4 0.3225 0.7388 0.3589 1.0
C C32 4 0.3345 0.1059 0.8171 1.0
C C33 4 0.3523 0.6707 0.6398 1.0
C C34 4 0.3982 0.5866 0.3596 1.0
N N35 4 0.0212 0.5853 0.6203 1.0
N N36 4 0.2050 0.0284 0.8534 1.0
Cl Cl37 4 0.4161 0.0101 0.6052 1.0
O O38 4 0.0335 0.5064 0.1692 1.0
O O39 4 0.1026 0.1908 0.1138 1.0
]
|
[0.259,0.217,0.563,0.314,0.135,0.32,0.22,0.359,0.217,0.462,0.441,0.62,0.364,0.326,0.991,0.493,0.301,0.364,0.896,0.574,1.0,0.185,0.173,0.135,0.118,0.101,0.088,0.073,0.067,0.062,0.061,0.061,0.058,0.056,0.053,0.053,0.046,0.046,0.044,0.044]
|
COD
|
2300560
|
C28H18N2
|
data_[H72C112N8]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [13.5537]
_cell_length_b [12.2132]
_cell_length_c [12.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C14N]
_chemical_formula_sum '[H72 C112 N8]'
_cell_volume [1836.0826]
_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 0.0024 0.1335 0.1412 1.0
H H1 8 0.0182 0.2180 0.5783 1.0
H H2 8 0.0187 0.4654 0.8693 1.0
H H3 8 0.0858 0.0385 0.9486 1.0
H H4 8 0.0870 0.3110 0.2244 1.0
H H5 8 0.1075 0.0810 0.7152 1.0
H H6 8 0.1106 0.3265 0.8294 1.0
H H7 8 0.1904 0.1745 0.0804 1.0
H H8 8 0.1936 0.4367 0.1890 1.0
C C9 8 0.0329 0.1333 0.3097 1.0
C C10 8 0.0981 0.2137 0.6181 1.0
C C11 8 0.0987 0.4655 0.9071 1.0
C C12 8 0.1506 0.1322 0.6980 1.0
C C13 8 0.1529 0.3836 0.8831 1.0
C C14 8 0.1580 0.1331 0.3706 1.0
C C15 8 0.1607 0.4485 0.4886 1.0
C C16 8 0.1608 0.2934 0.5927 1.0
C C17 8 0.1656 0.0367 0.9843 1.0
C C18 8 0.1666 0.3034 0.2642 1.0
C C19 8 0.2182 0.2136 0.3454 1.0
C C20 8 0.2186 0.0505 0.4553 1.0
C C21 8 0.2273 0.1172 0.0622 1.0
C C22 8 0.2295 0.3778 0.2431 1.0
N N23 8 0.1023 0.3718 0.5117 1.0
]
|
[0.424,0.287,0.232,0.372,0.313,0.49,0.238,0.712,0.908,0.472,0.472,0.692,0.581,0.923,0.184,0.886,0.648,0.85,0.739,0.971,1.0,0.385,0.383,0.301,0.225,0.218,0.215,0.211,0.135,0.134,0.12,0.105,0.099,0.091,0.09,0.084,0.082,0.078,0.076,0.075]
|
COD
|
2215337
|
C15H13NO3
|
data_[H52C60N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [14.4970]
_cell_length_b [6.1192]
_cell_length_c [14.7320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C15NO3]
_chemical_formula_sum '[H52 C60 N4 O12]'
_cell_volume [1274.3035]
_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 0.0234 0.0708 0.0148 1.0
H H1 2 0.0554 0.1712 0.4140 1.0
H H2 2 0.0664 0.0949 0.2657 1.0
H H3 2 0.0736 0.8628 0.7331 1.0
H H4 2 0.1283 0.9874 0.0450 1.0
H H5 2 0.1327 0.2332 0.5671 1.0
H H6 2 0.1335 0.4544 0.1824 1.0
H H7 2 0.1641 0.4717 0.6984 1.0
H H8 2 0.1669 0.5519 0.8533 1.0
H H9 2 0.1727 0.5800 0.1061 1.0
H H10 2 0.1740 0.5946 0.4962 1.0
H H11 2 0.1795 0.5154 0.3439 1.0
H H12 2 0.2348 0.5589 0.2074 1.0
H H13 2 0.2958 0.0366 0.2097 1.0
H H14 2 0.3127 0.0264 0.3651 1.0
H H15 2 0.3145 0.0962 0.5162 1.0
H H16 2 0.3179 0.0520 0.8820 1.0
H H17 2 0.3291 0.9784 0.7315 1.0
H H18 2 0.3538 0.4762 0.0913 1.0
H H19 2 0.3620 0.7347 0.6119 1.0
H H20 2 0.3659 0.0659 0.1435 1.0
H H21 2 0.4002 0.9524 0.2405 1.0
H H22 2 0.4163 0.3580 0.8011 1.0
H H23 2 0.4463 0.5945 0.3489 1.0
H H24 2 0.4469 0.6664 0.4994 1.0
H H25 2 0.4579 0.5648 0.1042 1.0
C C26 2 0.0816 0.0390 0.4014 1.0
C C27 2 0.0826 0.0560 0.9950 1.0
C C28 2 0.0886 0.9930 0.3123 1.0
C C29 2 0.0918 0.0450 0.8454 1.0
C C30 2 0.0919 0.0010 0.7571 1.0
C C31 2 0.1133 0.8895 0.4748 1.0
C C32 2 0.1191 0.1580 0.7003 1.0
C C33 2 0.1213 0.2600 0.8840 1.0
C C34 2 0.1220 0.1170 0.6041 1.0
C C35 2 0.1283 0.7980 0.2887 1.0
C C36 2 0.1466 0.3660 0.7365 1.0
C C37 2 0.1479 0.4140 0.8293 1.0
C C38 2 0.1511 0.6971 0.4501 1.0
C C39 2 0.1564 0.6500 0.3577 1.0
C C40 2 0.1715 0.5760 0.1710 1.0
C C41 2 0.3383 0.9160 0.8660 1.0
C C42 2 0.3408 0.1977 0.4823 1.0
C C43 2 0.3409 0.1538 0.3926 1.0
C C44 2 0.3436 0.8690 0.7761 1.0
C C45 2 0.3603 0.0650 0.2072 1.0
C C46 2 0.3649 0.7500 0.9328 1.0
C C47 2 0.3691 0.6180 0.6533 1.0
C C48 2 0.3701 0.6620 0.7486 1.0
C C49 2 0.3796 0.3953 0.5271 1.0
C C50 2 0.3831 0.2980 0.3409 1.0
C C51 2 0.3937 0.5440 0.9075 1.0
C C52 2 0.3971 0.4950 0.8170 1.0
C C53 2 0.3980 0.5460 0.0599 1.0
C C54 2 0.4197 0.5370 0.4730 1.0
C C55 2 0.4204 0.4931 0.3832 1.0
N N56 2 0.1098 0.9200 0.5678 1.0
N N57 2 0.3779 0.4203 0.6210 1.0
O O58 2 0.0690 0.9245 0.9142 1.0
O O59 2 0.1159 0.2662 0.9758 1.0
O O60 2 0.1315 0.7769 0.1967 1.0
O O61 2 0.3623 0.7521 0.0237 1.0
O O62 2 0.3888 0.2729 0.2489 1.0
O O63 2 0.4108 0.4143 0.9817 1.0
]
|
[0.672,0.506,0.342,0.518,0.429,0.514,0.429,0.523,0.876,0.319,0.366,0.512,0.477,0.682,0.139,0.365,0.366,0.528,0.233,0.401,1.0,0.085,0.078,0.059,0.046,0.038,0.031,0.031,0.027,0.025,0.025,0.023,0.023,0.021,0.02,0.02,0.02,0.019,0.019,0.019]
|
COD
|
2223238
|
C14H13N3O3
|
data_[H26C28N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2261]
_cell_length_b [9.0200]
_cell_length_c [9.1027]
_cell_angle_alpha [89.1660]
_cell_angle_beta [77.5490]
_cell_angle_gamma [80.2500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C14(NO)3]
_chemical_formula_sum '[H26 C28 N6 O6]'
_cell_volume [649.8344]
_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 0.0067 0.1406 0.5031 1.0
H H1 2 0.1260 0.1046 0.8385 1.0
H H2 2 0.1474 0.8428 0.9400 1.0
H H3 2 0.1972 0.5044 0.5403 1.0
H H4 2 0.2263 0.0026 0.3385 1.0
H H5 2 0.2368 0.3400 0.0521 1.0
H H6 2 0.3376 0.0971 0.1083 1.0
H H7 2 0.3437 0.0965 0.6122 1.0
H H8 2 0.3610 0.5751 0.8372 1.0
H H9 2 0.3815 0.7816 0.1884 1.0
H H10 2 0.3927 0.3866 0.4093 1.0
H H11 2 0.4390 0.3039 0.8010 1.0
H H12 2 0.4589 0.6319 0.0952 1.0
C C13 2 0.0217 0.6737 0.6216 1.0
C C14 2 0.0499 0.1817 0.4116 1.0
C C15 2 0.0559 0.3854 0.2421 1.0
C C16 2 0.1819 0.0989 0.3131 1.0
C C17 2 0.1892 0.2995 0.1424 1.0
C C18 2 0.2032 0.0203 0.7970 1.0
C C19 2 0.2155 0.8738 0.8538 1.0
C C20 2 0.2507 0.1558 0.1763 1.0
C C21 2 0.3234 0.0147 0.6726 1.0
C C22 2 0.3440 0.7871 0.7602 1.0
C C23 2 0.3716 0.5962 0.3164 1.0
C C24 2 0.4161 0.6321 0.7628 1.0
C C25 2 0.4454 0.4401 0.3302 1.0
C C26 2 0.4503 0.6843 0.1883 1.0
N N27 2 0.0014 0.5371 0.1998 1.0
N N28 2 0.1595 0.5969 0.5250 1.0
N N29 2 0.2372 0.6693 0.4030 1.0
O O30 2 0.0875 0.5895 0.0899 1.0
O O31 2 0.1291 0.3875 0.7253 1.0
O O32 2 0.4133 0.8722 0.6457 1.0
]
|
[0.304,0.255,0.222,0.626,0.308,0.251,0.451,0.481,0.251,0.331,0.29,0.349,0.246,0.537,0.525,0.509,0.11,0.451,0.609,0.155,1.0,0.202,0.155,0.101,0.097,0.075,0.066,0.063,0.061,0.06,0.057,0.056,0.051,0.049,0.049,0.047,0.047,0.041,0.04,0.039]
|
COD
|
2012237
|
C2H7N3O2
|
data_[H14C4N6O4]
loop_
_atom_type_symbol
_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 [4.3449]
_cell_length_b [6.2955]
_cell_length_c [8.5432]
_cell_angle_alpha [105.2400]
_cell_angle_beta [92.7430]
_cell_angle_gamma [96.3560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C2N3O2]
_chemical_formula_sum '[H14 C4 N6 O4]'
_cell_volume [223.3582]
_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 0.1882 0.3101 0.8672 1.0
H H1 2 0.2467 0.0770 0.8718 1.0
H H2 2 0.2855 0.1103 0.6123 1.0
H H3 2 0.3015 0.6457 0.4391 1.0
H H4 2 0.3949 0.9320 0.3161 1.0
H H5 2 0.4583 0.4879 0.6648 1.0
H H6 2 0.4989 0.7272 0.0625 1.0
C C7 2 0.3897 0.6137 0.3345 1.0
C C8 2 0.4562 0.1739 0.6946 1.0
N N9 2 0.0237 0.3221 0.2115 1.0
N N10 2 0.1460 0.5136 0.2049 1.0
N N11 2 0.3371 0.2119 0.8578 1.0
O O12 2 0.0966 0.2316 0.3204 1.0
O O13 2 0.1902 0.7841 0.9011 1.0
]
|
[0.302,0.28,0.24,0.32,0.416,0.437,0.329,0.492,0.426,0.41,0.614,0.707,0.414,0.514,0.493,0.951,0.482,0.644,0.627,0.298,1.0,0.485,0.388,0.314,0.265,0.213,0.209,0.157,0.155,0.139,0.121,0.119,0.113,0.112,0.112,0.109,0.108,0.099,0.092,0.092]
|
COD
|
2226943
|
C36H36Fe2N2
|
data_[Fe8H144C144N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.5080]
_cell_length_b [9.5700]
_cell_length_c [32.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [FeH18C18N]
_chemical_formula_sum '[Fe8 H144 C144 N8]'
_cell_volume [2945.2148]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0519 0.4016 0.1786 1.0
Fe Fe1 4 0.0677 0.6296 0.8240 1.0
H H2 4 0.0083 0.6489 0.5954 1.0
H H3 4 0.0139 0.7613 0.4176 1.0
H H4 4 0.0198 0.3488 0.8200 1.0
H H5 4 0.0218 0.9674 0.5438 1.0
H H6 4 0.0296 0.6742 0.1537 1.0
H H7 4 0.0386 0.1189 0.1899 1.0
H H8 4 0.0523 0.5947 0.0712 1.0
H H9 4 0.0577 0.0072 0.1078 1.0
H H10 4 0.0676 0.1906 0.7481 1.0
H H11 4 0.0729 0.9273 0.2456 1.0
H H12 4 0.0734 0.2459 0.5865 1.0
H H13 4 0.0788 0.8924 0.8572 1.0
H H14 4 0.0819 0.4847 0.4841 1.0
H H15 4 0.0837 0.6252 0.2299 1.0
H H16 4 0.0982 0.4582 0.8906 1.0
H H17 4 0.1022 0.6851 0.3835 1.0
H H18 4 0.1134 0.8676 0.7790 1.0
H H19 4 0.1191 0.4689 0.0138 1.0
H H20 4 0.1450 0.5166 0.5520 1.0
H H21 4 0.1511 0.2225 0.4299 1.0
H H22 4 0.1519 0.8486 0.0544 1.0
H H23 4 0.1563 0.0330 0.6050 1.0
H H24 4 0.1606 0.3797 0.2966 1.0
H H25 4 0.1612 0.0017 0.3687 1.0
H H26 4 0.1614 0.5698 0.6796 1.0
H H27 4 0.1730 0.4557 0.7653 1.0
H H28 4 0.1934 0.2527 0.9293 1.0
H H29 4 0.1993 0.3707 0.3728 1.0
H H30 4 0.2069 0.7757 0.9879 1.0
H H31 4 0.2147 0.1356 0.0665 1.0
H H32 4 0.2149 0.4072 0.1091 1.0
H H33 4 0.2172 0.3070 0.6020 1.0
H H34 4 0.2176 0.1082 0.6864 1.0
H H35 4 0.2259 0.8504 0.3070 1.0
H H36 4 0.2280 0.2531 0.2289 1.0
H H37 4 0.2415 0.7771 0.4977 1.0
C C38 4 0.0039 0.0950 0.4523 1.0
C C39 4 0.0090 0.6932 0.3955 1.0
C C40 4 0.0140 0.5758 0.2130 1.0
C C41 4 0.0145 0.1026 0.3290 1.0
C C42 4 0.0179 0.1369 0.9321 1.0
C C43 4 0.0234 0.8326 0.8387 1.0
C C44 4 0.0251 0.5382 0.5013 1.0
C C45 4 0.0355 0.5195 0.0136 1.0
C C46 4 0.0425 0.8190 0.7956 1.0
C C47 4 0.0492 0.0189 0.5208 1.0
C C48 4 0.0570 0.2209 0.7193 1.0
C C49 4 0.0632 0.5577 0.5420 1.0
C C50 4 0.0710 0.9670 0.2735 1.0
C C51 4 0.0904 0.2443 0.6492 1.0
C C52 4 0.0904 0.2459 0.1370 1.0
C C53 4 0.0930 0.4194 0.8243 1.0
C C54 4 0.0976 0.0980 0.0141 1.0
C C55 4 0.0978 0.1931 0.1784 1.0
C C56 4 0.1195 0.0080 0.3411 1.0
C C57 4 0.1253 0.1707 0.4530 1.0
C C58 4 0.1352 0.4799 0.8631 1.0
C C59 4 0.1382 0.1985 0.9468 1.0
C C60 4 0.1403 0.1758 0.6853 1.0
C C61 4 0.1485 0.0632 0.0576 1.0
C C62 4 0.1487 0.2332 0.6063 1.0
C C63 4 0.1550 0.9248 0.3073 1.0
C C64 4 0.1747 0.0932 0.5222 1.0
C C65 4 0.1776 0.1798 0.9879 1.0
C C66 4 0.1788 0.4763 0.7949 1.0
C C67 4 0.1944 0.3517 0.1338 1.0
C C68 4 0.2021 0.2670 0.1999 1.0
C C69 4 0.2111 0.1713 0.4877 1.0
C C70 4 0.2242 0.9207 0.0580 1.0
C C71 4 0.2309 0.4341 0.3118 1.0
C C72 4 0.2372 0.6354 0.6729 1.0
C C73 4 0.2473 0.5722 0.8531 1.0
N N74 4 0.0316 0.0571 0.0870 1.0
N N75 4 0.2154 0.0984 0.5994 1.0
]
|
[0.182,0.244,0.158,0.158,0.19,0.19,0.207,0.172,0.172,0.211,0.211,0.547,0.208,0.232,0.431,0.261,0.261,0.488,0.231,0.298,1.0,0.508,0.441,0.43,0.43,0.429,0.425,0.419,0.418,0.359,0.359,0.305,0.286,0.283,0.269,0.232,0.23,0.217,0.205,0.194]
|
COD
|
2221452
|
C20H40Cl2CoN8O6
|
data_[Co1H40C20N8Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9690]
_cell_length_b [9.9790]
_cell_length_c [10.2590]
_cell_angle_alpha [114.9700]
_cell_angle_beta [90.8300]
_cell_angle_gamma [93.7000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH40C20N8(ClO3)2]
_chemical_formula_sum '[Co1 H40 C20 N8 Cl2 O6]'
_cell_volume [737.2400]
_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 0.0000 0.5000 1.0
H H1 2 0.0038 0.3522 0.9832 1.0
H H2 2 0.0042 0.1443 0.0069 1.0
H H3 2 0.0197 0.1107 0.1424 1.0
H H4 2 0.0495 0.4529 0.7663 1.0
H H5 2 0.0554 0.3700 0.3490 1.0
H H6 2 0.0658 0.9216 0.2568 1.0
H H7 2 0.1151 0.6371 0.2240 1.0
H H8 2 0.1409 0.9084 0.6093 1.0
H H9 2 0.1630 0.4487 0.9751 1.0
H H10 2 0.1812 0.4490 0.4489 1.0
H H11 2 0.2614 0.0288 0.9295 1.0
H H12 2 0.2833 0.1783 0.0688 1.0
H H13 2 0.2873 0.2993 0.6314 1.0
H H14 2 0.3305 0.7843 0.9584 1.0
H H15 2 0.3378 0.4575 0.2734 1.0
H H16 2 0.3457 0.1596 0.3115 1.0
H H17 2 0.3727 0.7571 0.5330 1.0
H H18 2 0.4173 0.6951 0.3911 1.0
H H19 2 0.4484 0.7435 0.1591 1.0
H H20 2 0.4879 0.5361 0.7307 1.0
C C21 2 0.0058 0.3775 0.7958 1.0
C C22 2 0.0303 0.1022 0.7047 1.0
C C23 2 0.0423 0.4300 0.9552 1.0
C C24 2 0.0457 0.0756 0.0418 1.0
C C25 2 0.1451 0.0089 0.6307 1.0
C C26 2 0.2259 0.2225 0.6425 1.0
C C27 2 0.2354 0.0765 0.0302 1.0
C C28 2 0.3479 0.8545 0.0533 1.0
C C29 2 0.3569 0.0610 0.2493 1.0
C C30 2 0.4127 0.8327 0.1649 1.0
N N31 2 0.0819 0.2384 0.7125 1.0
N N32 2 0.2695 0.0853 0.5916 1.0
N N33 2 0.3133 0.0000 0.1076 1.0
N N34 2 0.4176 0.9631 0.2886 1.0
Cl Cl35 2 0.2518 0.6438 0.6721 1.0
O O36 2 0.1615 0.3804 0.3647 1.0
O O37 2 0.4064 0.7762 0.4641 1.0
O O38 2 0.4231 0.4928 0.2462 1.0
]
|
[0.278,0.386,0.241,0.251,0.231,0.319,0.499,0.266,0.57,0.326,0.264,0.412,0.419,0.418,0.506,0.513,0.275,0.278,0.219,0.23,1.0,0.895,0.595,0.582,0.56,0.529,0.512,0.503,0.479,0.465,0.388,0.379,0.374,0.369,0.366,0.353,0.319,0.316,0.312,0.307]
|
COD
|
2221623
|
C25H32O3
|
data_[H256C200O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9839]
_cell_length_b [40.8415]
_cell_length_c [10.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H32C25O3]
_chemical_formula_sum '[H256 C200 O24]'
_cell_volume [4289.2822]
_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 0.0130 0.0067 0.6609 1.0
H H1 8 0.0149 0.7378 0.9345 1.0
H H2 8 0.0161 0.6319 0.3427 1.0
H H3 8 0.0172 0.5903 0.4951 1.0
H H4 8 0.0435 0.0620 0.2431 1.0
H H5 8 0.0487 0.1629 0.4043 1.0
H H6 8 0.0528 0.0227 0.0810 1.0
H H7 8 0.0537 0.2125 0.9847 1.0
H H8 8 0.0698 0.5941 0.0560 1.0
H H9 8 0.0905 0.1971 0.3492 1.0
H H10 8 0.0914 0.5497 0.7153 1.0
H H11 8 0.0922 0.1623 0.9248 1.0
H H12 8 0.0982 0.1310 0.6932 1.0
H H13 8 0.1136 0.6116 0.2570 1.0
H H14 8 0.1141 0.0314 0.7241 1.0
H H15 8 0.1187 0.5701 0.4129 1.0
H H16 8 0.1423 0.1861 0.4833 1.0
H H17 8 0.1448 0.0842 0.1687 1.0
H H18 8 0.1504 0.0451 0.0032 1.0
H H19 8 0.1540 0.6909 0.9540 1.0
H H20 8 0.1674 0.5023 0.9945 1.0
H H21 8 0.1846 0.6393 0.4932 1.0
H H22 8 0.1861 0.6792 0.3342 1.0
H H23 8 0.1867 0.5386 0.1663 1.0
H H24 8 0.1904 0.2340 0.1949 1.0
H H25 8 0.2163 0.0142 0.2353 1.0
H H26 8 0.2177 0.1175 0.4130 1.0
H H27 8 0.2201 0.1572 0.2505 1.0
H H28 8 0.2316 0.5218 0.5597 1.0
H H29 8 0.2378 0.6294 0.9981 1.0
H H30 8 0.2397 0.7164 0.7758 1.0
H H31 8 0.2419 0.0861 0.6567 1.0
C C32 8 0.0179 0.7234 0.5528 1.0
C C33 8 0.0307 0.6798 0.7224 1.0
C C34 8 0.0439 0.5853 0.4087 1.0
C C35 8 0.0589 0.7468 0.0042 1.0
C C36 8 0.0645 0.5680 0.8921 1.0
C C37 8 0.0694 0.1586 0.8403 1.0
C C38 8 0.0723 0.0685 0.1588 1.0
C C39 8 0.0826 0.7093 0.6574 1.0
C C40 8 0.0838 0.0223 0.6439 1.0
C C41 8 0.0903 0.6166 0.3444 1.0
C C42 8 0.1086 0.5923 0.9759 1.0
C C43 8 0.1195 0.1788 0.3993 1.0
C C44 8 0.1205 0.5656 0.7721 1.0
C C45 8 0.1246 0.0386 0.0884 1.0
C C46 8 0.1275 0.1341 0.7762 1.0
C C47 8 0.1659 0.7301 0.0594 1.0
C C48 8 0.1934 0.7257 0.7082 1.0
C C49 8 0.1985 0.0059 0.5759 1.0
C C50 8 0.2090 0.6135 0.9410 1.0
C C51 8 0.2093 0.6331 0.4073 1.0
C C52 8 0.2212 0.5875 0.7377 1.0
C C53 8 0.2313 0.1116 0.8204 1.0
C C54 8 0.2353 0.7445 0.1602 1.0
C C55 8 0.2421 0.1632 0.3373 1.0
C C56 8 0.2439 0.0223 0.1527 1.0
O O57 8 0.0352 0.0481 0.5621 1.0
O O58 8 0.0679 0.6732 0.8317 1.0
O O59 8 0.2064 0.7002 0.0200 1.0
]
|
[0.239,0.23,0.27,0.253,0.272,0.288,0.189,0.31,0.288,0.484,0.579,0.457,0.233,0.301,0.109,0.854,0.826,0.22,0.58,0.584,1.0,0.627,0.443,0.398,0.347,0.329,0.302,0.266,0.254,0.226,0.206,0.197,0.19,0.178,0.174,0.169,0.157,0.152,0.152,0.149]
|
COD
|
2228163
|
C14H8CuN2O4
|
data_[Cu4H32C56N8O16]
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 [Pna2_1]
_cell_length_a [9.1445]
_cell_length_b [10.1443]
_cell_length_c [13.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CuH8C14(NO2)2]
_chemical_formula_sum '[Cu4 H32 C56 N8 O16]'
_cell_volume [1236.4958]
_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 0.1276 0.9032 0.6181 1.0
H H1 4 0.0515 0.9940 0.3076 1.0
H H2 4 0.0707 0.5029 0.6330 1.0
H H3 4 0.0723 0.6038 0.2794 1.0
H H4 4 0.0818 0.6117 0.8357 1.0
H H5 4 0.1295 0.7922 0.3660 1.0
H H6 4 0.1506 0.8230 0.8763 1.0
H H7 4 0.1652 0.4383 0.9338 1.0
H H8 4 0.2101 0.4774 0.4945 1.0
C C9 4 0.0266 0.9184 0.2720 1.0
C C10 4 0.0386 0.6850 0.2567 1.0
C C11 4 0.0482 0.3082 0.6703 1.0
C C12 4 0.0740 0.7970 0.3077 1.0
C C13 4 0.0914 0.1806 0.6396 1.0
C C14 4 0.0973 0.4184 0.6130 1.0
C C15 4 0.0979 0.2700 0.1717 1.0
C C16 4 0.1422 0.6276 0.8905 1.0
C C17 4 0.1578 0.2130 0.0715 1.0
C C18 4 0.1810 0.1649 0.5527 1.0
C C19 4 0.1814 0.4033 0.5306 1.0
C C20 4 0.1829 0.7525 0.9151 1.0
C C21 4 0.1938 0.5236 0.9501 1.0
C C22 4 0.2273 0.2758 0.4978 1.0
N N23 4 0.0526 0.0690 0.6893 1.0
N N24 4 0.2198 0.0402 0.5276 1.0
O O25 4 0.0167 0.7823 0.7059 1.0
O O26 4 0.0814 0.1299 0.0268 1.0
O O27 4 0.1635 0.3628 0.2111 1.0
O O28 4 0.2205 0.7564 0.5414 1.0
]
|
[0.147,0.147,0.311,0.311,0.262,0.262,0.536,0.536,0.228,0.228,0.242,0.242,0.48,0.495,0.495,0.48,0.477,0.234,0.477,0.234,1.0,0.985,0.85,0.798,0.73,0.715,0.404,0.398,0.332,0.328,0.321,0.317,0.298,0.295,0.288,0.282,0.247,0.246,0.241,0.232]
|
COD
|
2241493
|
C4H8Br4S2Sn
|
data_[Sn2H16C8S4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1033]
_cell_length_b [12.0526]
_cell_length_c [8.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH8C4(SBr2)2]
_chemical_formula_sum '[Sn2 H16 C8 S4 Br8]'
_cell_volume [587.0616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.2007 0.1146 0.7236 1.0
H H2 4 0.2217 0.0151 0.9922 1.0
H H3 4 0.2663 0.1455 0.0314 1.0
H H4 4 0.4614 0.1399 0.8612 1.0
C C5 4 0.3265 0.0756 0.0133 1.0
C C6 4 0.3431 0.0860 0.8343 1.0
S S7 4 0.4055 0.5468 0.2683 1.0
Br Br8 4 0.1550 0.1250 0.3346 1.0
Br Br9 4 0.2596 0.6659 0.8046 1.0
]
|
[0.438,0.17,0.442,0.507,0.391,0.451,0.633,0.58,0.666,0.544,0.505,0.73,0.437,0.619,0.727,0.751,0.375,0.34,0.558,0.942,1.0,0.929,0.852,0.664,0.506,0.464,0.402,0.377,0.377,0.369,0.342,0.339,0.312,0.306,0.298,0.293,0.29,0.267,0.266,0.256]
|
COD
|
2230042
|
C32H49NO4
|
data_[H196C128N4O16]
loop_
_atom_type_symbol
_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]
_cell_length_a [13.0197]
_cell_length_b [6.7460]
_cell_length_c [32.0674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H49C32NO4]
_chemical_formula_sum '[H196 C128 N4 O16]'
_cell_volume [2768.0362]
_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 0.0047 0.8078 0.0582 1.0
H H1 4 0.0131 0.4520 0.1854 1.0
H H2 4 0.0155 0.6964 0.5497 1.0
H H3 4 0.0181 0.5554 0.4150 1.0
H H4 4 0.0296 0.3638 0.3110 1.0
H H5 4 0.0308 0.8391 0.7328 1.0
H H6 4 0.0337 0.9229 0.8717 1.0
H H7 4 0.0452 0.1647 0.9316 1.0
H H8 4 0.0562 0.4008 0.6599 1.0
H H9 4 0.0608 0.0506 0.5661 1.0
H H10 4 0.0653 0.4289 0.3595 1.0
H H11 4 0.0661 0.9281 0.6701 1.0
H H12 4 0.0763 0.4913 0.2568 1.0
H H13 4 0.0801 0.0472 0.3805 1.0
H H14 4 0.0808 0.9731 0.7957 1.0
H H15 4 0.0829 0.6391 0.9453 1.0
H H16 4 0.0860 0.7964 0.9829 1.0
H H17 4 0.0937 0.8172 0.2030 1.0
H H18 4 0.0997 0.2377 0.1309 1.0
H H19 4 0.1007 0.6012 0.8819 1.0
H H20 4 0.1020 0.1101 0.6146 1.0
H H21 4 0.1029 0.5984 0.5854 1.0
H H22 4 0.1158 0.8814 0.3153 1.0
H H23 4 0.1284 0.3540 0.7535 1.0
H H24 4 0.1307 0.1391 0.9741 1.0
H H25 4 0.1363 0.1478 0.0611 1.0
H H26 4 0.1475 0.0055 0.8686 1.0
H H27 4 0.1562 0.0205 0.7628 1.0
H H28 4 0.1599 0.3287 0.2049 1.0
H H29 4 0.1627 0.6528 0.3923 1.0
H H30 4 0.1639 0.6625 0.3183 1.0
H H31 4 0.1640 0.9490 0.5922 1.0
H H32 4 0.1651 0.2174 0.9316 1.0
H H33 4 0.1668 0.2533 0.5104 1.0
H H34 4 0.1713 0.0969 0.1961 1.0
H H35 4 0.1831 0.0182 0.5129 1.0
H H36 4 0.1837 0.3895 0.7135 1.0
H H37 4 0.1845 0.4120 0.1369 1.0
H H38 4 0.1854 0.5843 0.6604 1.0
H H39 4 0.2000 0.0337 0.8127 1.0
H H40 4 0.2038 0.2061 0.2785 1.0
H H41 4 0.2039 0.4715 0.0661 1.0
H H42 4 0.2222 0.6598 0.4932 1.0
H H43 4 0.2235 0.8026 0.6507 1.0
H H44 4 0.2259 0.9007 0.7212 1.0
H H45 4 0.2280 0.8423 0.3818 1.0
H H46 4 0.2283 0.3734 0.0236 1.0
H H47 4 0.2472 0.0582 0.0558 1.0
H H48 4 0.2493 0.9029 0.2395 1.0
C C49 4 0.0042 0.6640 0.3206 1.0
C C50 4 0.0114 0.4444 0.3340 1.0
C C51 4 0.0151 0.5697 0.8015 1.0
C C52 4 0.0244 0.5924 0.2433 1.0
C C53 4 0.0278 0.8357 0.6082 1.0
C C54 4 0.0324 0.6551 0.5795 1.0
C C55 4 0.0392 0.6942 0.7278 1.0
C C56 4 0.0664 0.7950 0.6564 1.0
C C57 4 0.0692 0.7772 0.9521 1.0
C C58 4 0.0836 0.9169 0.3956 1.0
C C59 4 0.0947 0.0014 0.5940 1.0
C C60 4 0.1096 0.9014 0.8814 1.0
C C61 4 0.1160 0.7523 0.3299 1.0
C C62 4 0.1178 0.1281 0.9431 1.0
C C63 4 0.1263 0.6226 0.8209 1.0
C C64 4 0.1372 0.9152 0.9305 1.0
C C65 4 0.1400 0.6978 0.8672 1.0
C C66 4 0.1525 0.9625 0.7905 1.0
C C67 4 0.1574 0.7823 0.3775 1.0
C C68 4 0.1580 0.6521 0.7440 1.0
C C69 4 0.1686 0.1269 0.4524 1.0
C C70 4 0.1739 0.2695 0.1421 1.0
C C71 4 0.1808 0.7264 0.6676 1.0
C C72 4 0.1824 0.4294 0.7428 1.0
C C73 4 0.1845 0.7417 0.7908 1.0
C C74 4 0.1976 0.2301 0.1905 1.0
C C75 4 0.2020 0.1407 0.4997 1.0
C C76 4 0.2128 0.1641 0.0696 1.0
C C77 4 0.2237 0.7569 0.7149 1.0
C C78 4 0.2439 0.1455 0.1179 1.0
C C79 4 0.2451 0.9384 0.1353 1.0
C C80 4 0.2455 0.3678 0.0550 1.0
N N81 4 0.0562 0.7185 0.2101 1.0
O O82 4 0.1261 0.9500 0.4407 1.0
O O83 4 0.1782 0.2573 0.4280 1.0
O O84 4 0.1789 0.4263 0.8294 1.0
O O85 4 0.1910 0.7977 0.1229 1.0
]
|
[0.539,0.412,0.304,0.304,0.676,0.276,0.548,0.455,0.6,0.271,0.512,0.347,0.731,0.356,0.711,0.399,0.491,0.545,0.53,0.66,1.0,0.917,0.852,0.829,0.827,0.806,0.802,0.745,0.742,0.705,0.704,0.68,0.67,0.645,0.635,0.612,0.552,0.534,0.528,0.525]
|
COD
|
2200925
|
C15H22N6O4
|
data_[H88C60N24O16]
loop_
_atom_type_symbol
_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 [13.1737]
_cell_length_b [10.6480]
_cell_length_c [13.0810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C15(N3O2)2]
_chemical_formula_sum '[H88 C60 N24 O16]'
_cell_volume [1750.1057]
_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 0.0344 0.6521 0.4908 1.0
H H1 4 0.0360 0.5700 0.8240 1.0
H H2 4 0.0422 0.1570 0.6922 1.0
H H3 4 0.0558 0.6326 0.0101 1.0
H H4 4 0.0853 0.5686 0.5834 1.0
H H5 4 0.0959 0.6234 0.3267 1.0
H H6 4 0.1203 0.5800 0.1150 1.0
H H7 4 0.1380 0.2312 0.0294 1.0
H H8 4 0.1529 0.2158 0.4295 1.0
H H9 4 0.1785 0.0366 0.9396 1.0
H H10 4 0.1815 0.6465 0.7397 1.0
H H11 4 0.2316 0.1888 0.6927 1.0
H H12 4 0.2568 0.0474 0.4364 1.0
H H13 4 0.3061 0.6870 0.9970 1.0
H H14 4 0.3076 0.0835 0.6986 1.0
H H15 4 0.3552 0.0775 0.9670 1.0
H H16 4 0.3697 0.7041 0.2694 1.0
H H17 4 0.3877 0.0043 0.2829 1.0
H H18 4 0.3940 0.2171 0.3128 1.0
H H19 4 0.4512 0.5409 0.3827 1.0
H H20 4 0.4543 0.6923 0.5782 1.0
H H21 4 0.4673 0.1192 0.6334 1.0
C C22 4 0.1122 0.7415 0.6152 1.0
C C23 4 0.1373 0.1135 0.2335 1.0
C C24 4 0.1677 0.6072 0.3375 1.0
C C25 4 0.2171 0.5116 0.4050 1.0
C C26 4 0.2241 0.6788 0.2860 1.0
C C27 4 0.2378 0.1361 0.5552 1.0
C C28 4 0.3223 0.0126 0.9215 1.0
C C29 4 0.3306 0.6553 0.3031 1.0
C C30 4 0.3677 0.6496 0.0407 1.0
C C31 4 0.3719 0.5215 0.0577 1.0
C C32 4 0.3794 0.5579 0.3713 1.0
C C33 4 0.4490 0.0408 0.3279 1.0
C C34 4 0.4530 0.1675 0.3453 1.0
C C35 4 0.4563 0.7214 0.0896 1.0
C C36 4 0.4640 0.0327 0.6228 1.0
N N37 4 0.0727 0.6427 0.5564 1.0
N N38 4 0.0940 0.6437 0.0755 1.0
N N39 4 0.1683 0.2160 0.4981 1.0
N N40 4 0.1729 0.7223 0.7159 1.0
N N41 4 0.2619 0.1362 0.6613 1.0
N N42 4 0.2830 0.0544 0.5048 1.0
O O43 4 0.0098 0.0987 0.6475 1.0
O O44 4 0.1062 0.1016 0.1316 1.0
O O45 4 0.1445 0.2228 0.2758 1.0
O O46 4 0.1619 0.0155 0.2939 1.0
]
|
[0.182,0.216,0.374,0.343,0.425,0.279,0.271,0.368,0.665,0.286,0.286,0.329,0.761,0.307,0.499,0.243,0.466,0.27,0.157,0.217,1.0,0.786,0.565,0.538,0.524,0.48,0.461,0.455,0.427,0.418,0.412,0.405,0.366,0.354,0.354,0.347,0.335,0.326,0.302,0.29]
|
COD
|
2204711
|
C20H28Br2N8
|
data_[H28C20Br2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6290]
_cell_length_b [5.7030]
_cell_length_c [21.7110]
_cell_angle_alpha [87.4940]
_cell_angle_beta [85.6310]
_cell_angle_gamma [78.3120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C10BrN4]
_chemical_formula_sum '[H28 C20 Br2 N8]'
_cell_volume [559.4026]
_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 0.0004 0.3552 0.4409 1.0
H H1 2 0.0477 0.1203 0.0535 1.0
H H2 2 0.0546 0.0560 0.8936 1.0
H H3 2 0.0765 0.5629 0.8652 1.0
H H4 2 0.1413 0.7541 0.8124 1.0
H H5 2 0.1472 0.6300 0.3260 1.0
H H6 2 0.1656 0.8533 0.2794 1.0
H H7 2 0.1965 0.2459 0.7795 1.0
H H8 2 0.2454 0.4560 0.7309 1.0
H H9 2 0.2521 0.3378 0.2427 1.0
H H10 2 0.2859 0.5436 0.1917 1.0
H H11 2 0.3374 0.0079 0.1657 1.0
H H12 2 0.3472 0.6518 0.4755 1.0
H H13 2 0.4096 0.2012 0.1141 1.0
C C14 2 0.0010 0.2117 0.4649 1.0
C C15 2 0.0156 0.3212 0.1664 1.0
C C16 2 0.0312 0.7528 0.2991 1.0
C C17 2 0.0960 0.3692 0.7506 1.0
C C18 2 0.1181 0.0034 0.0869 1.0
C C19 2 0.1433 0.4549 0.2134 1.0
C C20 2 0.2067 0.7933 0.4856 1.0
C C21 2 0.2114 0.0045 0.4505 1.0
C C22 2 0.2497 0.1274 0.1344 1.0
C C23 2 0.4356 0.0064 0.3992 1.0
Br Br24 2 0.4036 0.7347 0.0510 1.0
N N25 2 0.2070 0.0980 0.6637 1.0
N N26 2 0.3160 0.8691 0.6781 1.0
N N27 2 0.3547 0.1849 0.6160 1.0
N N28 2 0.4560 0.1999 0.3619 1.0
]
|
[0.328,0.293,0.432,0.297,0.521,0.412,0.627,0.356,0.306,0.559,0.564,0.461,0.586,0.569,0.442,0.323,0.423,0.609,0.277,0.409,1.0,0.763,0.554,0.533,0.488,0.461,0.402,0.356,0.354,0.346,0.341,0.333,0.333,0.331,0.326,0.323,0.319,0.278,0.276,0.272]
|
COD
|
2229568
|
C17H25N3O3
|
data_[H50C34N6O6]
loop_
_atom_type_symbol
_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 [5.4933]
_cell_length_b [10.3063]
_cell_length_c [16.1655]
_cell_angle_alpha [106.5040]
_cell_angle_beta [98.5450]
_cell_angle_gamma [96.8090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C17(NO)3]
_chemical_formula_sum '[H50 C34 N6 O6]'
_cell_volume [855.2058]
_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 0.0202 0.4076 0.9204 1.0
H H1 2 0.0407 0.7368 0.1509 1.0
H H2 2 0.0786 0.6078 0.7254 1.0
H H3 2 0.1189 0.0825 0.0760 1.0
H H4 2 0.1189 0.0965 0.2220 1.0
H H5 2 0.1659 0.2371 0.1331 1.0
H H6 2 0.1815 0.4977 0.1829 1.0
H H7 2 0.1940 0.6790 0.9766 1.0
H H8 2 0.1954 0.3618 0.7530 1.0
H H9 2 0.2322 0.6425 0.2543 1.0
H H10 2 0.2517 0.8565 0.6329 1.0
H H11 2 0.2519 0.5027 0.8276 1.0
H H12 2 0.2543 0.8269 0.0439 1.0
H H13 2 0.3157 0.5469 0.7007 1.0
H H14 2 0.3244 0.1634 0.9608 1.0
H H15 2 0.3460 0.0286 0.1932 1.0
H H16 2 0.3723 0.2805 0.6223 1.0
H H17 2 0.3754 0.3146 0.0235 1.0
H H18 2 0.3801 0.0890 0.5052 1.0
H H19 2 0.3888 0.1832 0.2503 1.0
H H20 2 0.4019 0.7561 0.8656 1.0
H H21 2 0.4104 0.5964 0.0821 1.0
H H22 2 0.4137 0.6168 0.5408 1.0
H H23 2 0.4600 0.9074 0.9283 1.0
H H24 2 0.4634 0.7444 0.1495 1.0
C C25 2 0.0566 0.3268 0.5630 1.0
C C26 2 0.0672 0.1002 0.4288 1.0
C C27 2 0.1018 0.6511 0.1301 1.0
C C28 2 0.1170 0.5826 0.2024 1.0
C C29 2 0.1266 0.7129 0.5138 1.0
C C30 2 0.1283 0.8282 0.5824 1.0
C C31 2 0.1361 0.4479 0.7743 1.0
C C32 2 0.1434 0.5230 0.7057 1.0
C C33 2 0.2121 0.5235 0.4208 1.0
C C34 2 0.2378 0.1537 0.1214 1.0
C C35 2 0.2493 0.2538 0.5717 1.0
C C36 2 0.2516 0.1396 0.5022 1.0
C C37 2 0.2764 0.1116 0.2043 1.0
C C38 2 0.3176 0.7415 0.0251 1.0
C C39 2 0.3438 0.6810 0.1002 1.0
C C40 2 0.4445 0.2305 0.0082 1.0
C C41 2 0.4751 0.1780 0.0874 1.0
N N42 2 0.0001 0.5574 0.3805 1.0
N N43 2 0.0691 0.9736 0.3587 1.0
N N44 2 0.2843 0.6170 0.5016 1.0
O O45 2 0.1104 0.0690 0.7026 1.0
O O46 2 0.2510 0.9155 0.3653 1.0
O O47 2 0.3132 0.4249 0.3880 1.0
]
|
[0.297,0.325,0.273,0.25,0.282,0.231,0.276,0.639,0.363,0.206,0.612,0.347,0.44,0.547,0.511,0.443,0.611,0.673,0.293,0.444,1.0,0.704,0.563,0.324,0.29,0.273,0.178,0.147,0.131,0.125,0.108,0.093,0.088,0.082,0.076,0.075,0.074,0.072,0.06,0.058]
|
COD
|
2231997
|
C23H25ClF2N4O5
|
data_[H200C184N32Cl8O40F16]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [35.5380]
_cell_length_b [8.5550]
_cell_length_c [17.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H25C23N4ClO5F2]
_chemical_formula_sum '[H200 C184 N32 Cl8 O40 F16]'
_cell_volume [5008.5445]
_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 0.0114 0.2126 0.4275 1.0
H H1 8 0.0125 0.2054 0.3364 1.0
H H2 8 0.0249 0.3934 0.6638 1.0
H H3 8 0.0302 0.0121 0.6857 1.0
H H4 8 0.0305 0.0105 0.5940 1.0
H H5 8 0.0423 0.0378 0.8613 1.0
H H6 8 0.0435 0.0190 0.9531 1.0
H H7 8 0.0479 0.3672 0.5450 1.0
H H8 8 0.0594 0.2357 0.1133 1.0
H H9 8 0.0609 0.2249 0.2055 1.0
H H10 8 0.0781 0.4410 0.7781 1.0
H H11 8 0.0847 0.1779 0.3726 1.0
H H12 8 0.1032 0.0268 0.1286 1.0
H H13 8 0.1040 0.0384 0.4288 1.0
H H14 8 0.1214 0.1692 0.1838 1.0
H H15 8 0.1273 0.1694 0.8686 1.0
H H16 8 0.1361 0.4540 0.3894 1.0
H H17 8 0.1592 0.4117 0.1131 1.0
H H18 8 0.1707 0.0017 0.1920 1.0
H H19 8 0.1775 0.4464 0.6680 1.0
H H20 8 0.1835 0.4218 0.3182 1.0
H H21 8 0.1842 0.4647 0.5813 1.0
H H22 8 0.1863 0.2905 0.9266 1.0
H H23 8 0.2289 0.0638 0.4622 1.0
H H24 8 0.2293 0.1202 0.7507 1.0
C C25 8 0.0107 0.1424 0.3825 1.0
C C26 8 0.0289 0.0551 0.1393 1.0
C C27 8 0.0445 0.0380 0.4046 1.0
C C28 8 0.0621 0.1638 0.1584 1.0
C C29 8 0.0626 0.3848 0.5979 1.0
C C30 8 0.0798 0.4257 0.7252 1.0
C C31 8 0.0836 0.1168 0.4198 1.0
C C32 8 0.1014 0.0892 0.1749 1.0
C C33 8 0.1237 0.2959 0.5136 1.0
C C34 8 0.1300 0.3855 0.5780 1.0
C C35 8 0.1431 0.0730 0.7746 1.0
C C36 8 0.1479 0.1595 0.8447 1.0
C C37 8 0.1534 0.2764 0.4670 1.0
C C38 8 0.1545 0.3748 0.4041 1.0
C C39 8 0.1659 0.4797 0.6133 1.0
C C40 8 0.1737 0.0570 0.7391 1.0
C C41 8 0.1811 0.1632 0.4859 1.0
C C42 8 0.1831 0.3571 0.3618 1.0
C C43 8 0.1831 0.2315 0.8796 1.0
C C44 8 0.2087 0.1297 0.7746 1.0
C C45 8 0.2101 0.2424 0.3862 1.0
C C46 8 0.2103 0.1422 0.4471 1.0
C C47 8 0.2135 0.2146 0.8436 1.0
N N48 8 0.0456 0.3788 0.9122 1.0
N N49 8 0.0489 0.3995 0.6624 1.0
N N50 8 0.1006 0.3994 0.6221 1.0
N N51 8 0.1121 0.4274 0.7043 1.0
Cl Cl52 8 0.2423 0.1946 0.1129 1.0
O O53 8 0.0263 0.3938 0.8398 1.0
O O54 8 0.0280 0.3663 0.9649 1.0
O O55 8 0.0812 0.3737 0.9284 1.0
O O56 8 0.0896 0.2156 0.4886 1.0
O O57 8 0.1072 0.0071 0.7448 1.0
F F58 8 0.1800 0.0624 0.5460 1.0
F F59 8 0.2383 0.2269 0.3465 1.0
]
|
[0.484,0.795,0.298,0.298,0.234,0.557,0.23,0.145,0.273,0.796,0.26,0.164,0.389,0.247,0.642,0.331,0.186,0.331,0.469,0.508,1.0,0.547,0.358,0.338,0.306,0.303,0.267,0.248,0.215,0.203,0.182,0.177,0.171,0.166,0.164,0.147,0.14,0.13,0.125,0.125]
|
COD
|
2239553
|
C16H12FIO2S
|
data_[H48C64S4I4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9460]
_cell_length_b [24.1545]
_cell_length_c [7.9685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16SIO2F]
_chemical_formula_sum '[H48 C64 S4 I4 O8 F4]'
_cell_volume [1501.3232]
_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 0.0515 0.2310 0.2201 1.0
H H1 4 0.0741 0.1337 0.0215 1.0
H H2 4 0.0836 0.7043 0.6331 1.0
H H3 4 0.1110 0.5340 0.6713 1.0
H H4 4 0.1731 0.5456 0.4950 1.0
H H5 4 0.1973 0.5921 0.6408 1.0
H H6 4 0.1981 0.5349 0.1002 1.0
H H7 4 0.2327 0.6956 0.9908 1.0
H H8 4 0.2685 0.6304 0.9919 1.0
H H9 4 0.3433 0.2403 0.2138 1.0
H H10 4 0.4255 0.6730 0.0260 1.0
H H11 4 0.4764 0.5970 0.8215 1.0
C C12 4 0.0361 0.2016 0.8690 1.0
C C13 4 0.1158 0.2395 0.7799 1.0
C C14 4 0.1300 0.1596 0.9610 1.0
C C15 4 0.1982 0.5522 0.6186 1.0
C C16 4 0.2887 0.2345 0.7777 1.0
C C17 4 0.3048 0.5192 0.1527 1.0
C C18 4 0.3059 0.1548 0.9659 1.0
C C19 4 0.3088 0.6659 0.0439 1.0
C C20 4 0.3447 0.0357 0.6270 1.0
C C21 4 0.3717 0.5290 0.6932 1.0
C C22 4 0.3805 0.1924 0.8698 1.0
C C23 4 0.4009 0.1104 0.0680 1.0
C C24 4 0.4166 0.0251 0.1656 1.0
C C25 4 0.4300 0.5503 0.2602 1.0
C C26 4 0.4456 0.6066 0.3234 1.0
C C27 4 0.4976 0.5593 0.7989 1.0
S S28 4 0.3081 0.6637 0.2686 1.0
I I29 4 0.1635 0.0862 0.4715 1.0
O O30 4 0.1313 0.6470 0.2839 1.0
O O31 4 0.3122 0.0614 0.0601 1.0
F F32 4 0.4506 0.6876 0.6359 1.0
]
|
[0.266,0.396,0.533,0.302,0.855,0.657,0.511,0.535,0.559,0.698,0.273,0.81,0.508,0.71,0.18,0.175,0.531,0.523,0.23,0.382,1.0,0.907,0.818,0.696,0.671,0.645,0.642,0.632,0.586,0.564,0.552,0.54,0.536,0.494,0.491,0.46,0.449,0.448,0.433,0.43]
|
COD
|
2230559
|
C40H32Br4N3O6P3
|
data_[P12H128C160Br16N12O24]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9910]
_cell_length_b [28.4170]
_cell_length_c [15.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H32C40Br4(NO2)3]
_chemical_formula_sum '[P12 H128 C160 Br16 N12 O24]'
_cell_volume [4216.6260]
_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 0.0192 0.6918 0.3022 1.0
P P1 4 0.1033 0.1278 0.3507 1.0
P P2 4 0.1668 0.6569 0.2115 1.0
H H3 4 0.0143 0.5464 0.5274 1.0
H H4 4 0.0225 0.1997 0.8370 1.0
H H5 4 0.0401 0.5301 0.3069 1.0
H H6 4 0.0488 0.1116 0.5924 1.0
H H7 4 0.0740 0.1154 0.0612 1.0
H H8 4 0.0792 0.5455 0.9877 1.0
H H9 4 0.0889 0.1178 0.7045 1.0
H H10 4 0.0908 0.2063 0.4880 1.0
H H11 4 0.1065 0.6322 0.6910 1.0
H H12 4 0.1344 0.0415 0.8044 1.0
H H13 4 0.1389 0.7195 0.9552 1.0
H H14 4 0.1545 0.2153 0.0299 1.0
H H15 4 0.1834 0.0253 0.4891 1.0
H H16 4 0.2095 0.5036 0.6490 1.0
H H17 4 0.2116 0.5655 0.8058 1.0
H H18 4 0.2633 0.6518 0.9815 1.0
H H19 4 0.2649 0.7255 0.6713 1.0
H H20 4 0.2780 0.5739 0.9204 1.0
H H21 4 0.2966 0.5383 0.2283 1.0
H H22 4 0.3078 0.6560 0.5017 1.0
H H23 4 0.3158 0.1533 0.0775 1.0
H H24 4 0.3347 0.2304 0.7590 1.0
H H25 4 0.3439 0.1886 0.2671 1.0
H H26 4 0.3590 0.5229 0.6843 1.0
H H27 4 0.3938 0.5866 0.5896 1.0
H H28 4 0.4105 0.0010 0.6558 1.0
H H29 4 0.4259 0.1206 0.3716 1.0
H H30 4 0.4444 0.0396 0.3886 1.0
H H31 4 0.4542 0.1838 0.4912 1.0
H H32 4 0.4691 0.1641 0.1025 1.0
H H33 4 0.4727 0.6876 0.7134 1.0
H H34 4 0.4852 0.7380 0.4649 1.0
C C35 4 0.0146 0.5148 0.2471 1.0
C C36 4 0.0206 0.6098 0.4700 1.0
C C37 4 0.0360 0.6900 0.7275 1.0
C C38 4 0.0387 0.0500 0.6571 1.0
C C39 4 0.0470 0.7164 0.8066 1.0
C C40 4 0.0555 0.5302 0.9281 1.0
C C41 4 0.0718 0.0276 0.7451 1.0
C C42 4 0.0735 0.5685 0.5229 1.0
C C43 4 0.0825 0.0348 0.3416 1.0
C C44 4 0.0994 0.0975 0.6576 1.0
C C45 4 0.1086 0.6421 0.4642 1.0
C C46 4 0.1113 0.6493 0.7442 1.0
C C47 4 0.1181 0.0123 0.4295 1.0
C C48 4 0.1315 0.7019 0.9018 1.0
C C49 4 0.1748 0.2174 0.4956 1.0
C C50 4 0.1953 0.6337 0.8407 1.0
C C51 4 0.2046 0.6612 0.9168 1.0
C C52 4 0.2127 0.5602 0.5684 1.0
C C53 4 0.2138 0.2355 0.0206 1.0
C C54 4 0.2488 0.6342 0.5074 1.0
C C55 4 0.2652 0.1882 0.4828 1.0
C C56 4 0.2677 0.5870 0.8589 1.0
C C57 4 0.2722 0.5156 0.6263 1.0
C C58 4 0.2995 0.5927 0.5598 1.0
C C59 4 0.3368 0.7089 0.1766 1.0
C C60 4 0.3386 0.2184 0.0318 1.0
C C61 4 0.3430 0.7428 0.6833 1.0
C C62 4 0.3510 0.5548 0.2072 1.0
C C63 4 0.3634 0.6029 0.2173 1.0
C C64 4 0.3734 0.1675 0.0525 1.0
C C65 4 0.3930 0.2042 0.4980 1.0
C C66 4 0.4170 0.2458 0.7744 1.0
C C67 4 0.4208 0.5314 0.1653 1.0
C C68 4 0.4231 0.2055 0.2800 1.0
C C69 4 0.4286 0.2488 0.0236 1.0
C C70 4 0.4439 0.6296 0.1869 1.0
C C71 4 0.4526 0.6812 0.1952 1.0
C C72 4 0.4675 0.7202 0.7083 1.0
C C73 4 0.4828 0.1044 0.3523 1.0
C C74 4 0.4939 0.0557 0.3628 1.0
Br Br75 4 0.2948 0.0936 0.6930 1.0
Br Br76 4 0.3038 0.0327 0.0507 1.0
Br Br77 4 0.3435 0.1354 0.9304 1.0
Br Br78 4 0.4500 0.5929 0.8665 1.0
N N79 4 0.0363 0.6269 0.1405 1.0
N N80 4 0.1060 0.1588 0.2658 1.0
N N81 4 0.1571 0.6882 0.2933 1.0
O O82 4 0.0382 0.2437 0.2138 1.0
O O83 4 0.0533 0.6848 0.4151 1.0
O O84 4 0.1494 0.0764 0.3403 1.0
O O85 4 0.2051 0.6872 0.1399 1.0
O O86 4 0.2319 0.1408 0.4533 1.0
O O87 4 0.3013 0.6254 0.2693 1.0
]
|
[0.127,0.383,0.172,0.206,0.419,0.279,0.293,0.39,0.467,0.605,0.384,0.333,0.408,0.575,0.281,0.145,0.295,0.843,0.691,0.209,1.0,0.532,0.443,0.433,0.399,0.39,0.354,0.333,0.33,0.319,0.302,0.278,0.278,0.276,0.263,0.262,0.262,0.26,0.252,0.251]
|
COD
|
2224790
|
C45H33F4IrN6O2
|
data_[H66Ir2C90N12O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
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 [9.8934]
_cell_length_b [12.3039]
_cell_length_c [16.8933]
_cell_angle_alpha [81.7429]
_cell_angle_beta [83.2858]
_cell_angle_gamma [69.9647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H33IrC45N6(OF2)2]
_chemical_formula_sum '[H66 Ir2 C90 N12 O4 F8]'
_cell_volume [1906.8245]
_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 0.0007 0.6395 0.5785 1.0
H H1 2 0.0210 0.1747 0.3936 0.347
H H2 2 0.0219 0.4504 0.6316 1.0
H H3 2 0.0432 0.1676 0.4871 0.347
H H4 2 0.0547 0.5065 0.1465 1.0
H H5 2 0.0603 0.1506 0.6899 1.0
H H6 2 0.0859 0.9901 0.5611 0.347
H H7 2 0.1193 0.3033 0.0052 1.0
H H8 2 0.1201 0.1742 0.2397 1.0
H H9 2 0.1240 0.8819 0.0445 1.0
H H10 2 0.1278 0.7774 0.7247 1.0
H H11 2 0.1751 0.5945 0.3023 1.0
H H12 2 0.1804 0.7866 0.5763 0.347
H H13 2 0.1853 0.1710 0.5656 1.0
H H14 2 0.1904 0.5545 0.9463 1.0
H H15 2 0.2109 0.3185 0.1748 1.0
H H16 2 0.2129 0.9941 0.3240 0.347
H H17 2 0.2479 0.8637 0.8113 1.0
H H18 2 0.2536 0.5938 0.0639 1.0
H H19 2 0.2594 0.6140 0.4240 0.653
H H20 2 0.2657 0.6009 0.5785 0.347
H H21 2 0.2672 0.7754 0.3353 0.653
H H22 2 0.2743 0.0633 0.0431 1.0
H H23 2 0.2800 0.9819 0.7793 1.0
Ir Ir24 2 0.2858 0.3550 0.8381 1.0
H H25 2 0.3002 0.9568 0.3064 0.653
H H26 2 0.3011 0.4949 0.5346 0.653
H H27 2 0.3074 0.7906 0.3393 0.347
H H28 2 0.3303 0.7704 0.5687 0.653
H H29 2 0.3378 0.5918 0.5782 0.653
H H30 2 0.3500 0.8044 0.6935 1.0
H H31 2 0.3511 0.2704 0.5509 1.0
H H32 2 0.3633 0.9518 0.5399 0.653
H H33 2 0.3729 0.4926 0.5302 0.347
H H34 2 0.3818 0.6132 0.4220 0.347
H H35 2 0.3870 0.3486 0.6597 1.0
H H36 2 0.3973 0.0954 0.3442 0.653
H H37 2 0.4108 0.8627 0.7943 1.0
H H38 2 0.4226 0.2569 0.3486 1.0
H H39 2 0.4299 0.0918 0.4357 0.653
H H40 2 0.4386 0.4520 0.1330 1.0
H H41 2 0.4475 0.7260 0.9175 1.0
H H42 2 0.4585 0.1056 0.7799 1.0
C C43 2 0.0059 0.8317 0.1408 1.0
C C44 2 0.0087 0.7895 0.0103 1.0
C C45 2 0.0169 0.4480 0.1721 1.0
C C46 2 0.0571 0.2515 0.2275 1.0
C C47 2 0.0578 0.8414 0.0622 1.0
C C48 2 0.0688 0.4897 0.3636 1.0
C C49 2 0.0807 0.3776 0.3946 1.0
C C50 2 0.0889 0.2689 0.9669 1.0
C C51 2 0.0892 0.7203 0.7520 1.0
C C52 2 0.0909 0.1407 0.4352 0.347
C C53 2 0.0925 0.2255 0.8312 1.0
C C54 2 0.1106 0.3365 0.1893 1.0
C C55 2 0.1285 0.1905 0.6836 1.0
C C56 2 0.1309 0.9496 0.5161 0.347
C C57 2 0.1405 0.0112 0.4411 0.347
C C58 2 0.1426 0.2768 0.8866 1.0
C C59 2 0.1546 0.2361 0.7483 1.0
C C60 2 0.1785 0.6076 0.7717 1.0
C C61 2 0.1860 0.5171 0.3254 1.0
C C62 2 0.1870 0.8287 0.5251 0.347
C C63 2 0.2021 0.2030 0.6099 1.0
C C64 2 0.2063 0.9520 0.3753 0.347
C C65 2 0.2111 0.2905 0.3866 1.0
C C66 2 0.2528 0.7695 0.4592 0.347
C C67 2 0.2625 0.8311 0.3843 0.347
C C68 2 0.2653 0.4967 0.9743 1.0
C C69 2 0.2863 0.6407 0.4678 0.653
C C70 2 0.2867 0.8112 0.3768 0.653
C C71 2 0.2956 0.7558 0.4547 0.653
C C72 2 0.2994 0.2617 0.6011 1.0
C C73 2 0.3021 0.5208 0.0441 1.0
C C74 2 0.3063 0.9190 0.3597 0.653
C C75 2 0.3110 0.5696 0.5326 0.653
C C76 2 0.3128 0.8977 0.7765 1.0
C C77 2 0.3195 0.4309 0.3209 1.0
C C78 2 0.3203 0.3073 0.6659 1.0
C C79 2 0.3210 0.5730 0.5311 0.347
C C80 2 0.3242 0.8082 0.5155 0.653
C C81 2 0.3250 0.6455 0.4677 0.347
C C82 2 0.3315 0.3168 0.3517 1.0
C C83 2 0.3345 0.5671 0.7545 1.0
C C84 2 0.3348 0.9714 0.4204 0.653
C C85 2 0.3438 0.9160 0.4984 0.653
C C86 2 0.3463 0.9952 0.0644 1.0
C C87 2 0.3592 0.0866 0.4007 0.653
C C88 2 0.3976 0.8979 0.0267 1.0
C C89 2 0.4042 0.9899 0.1353 1.0
C C90 2 0.4105 0.4373 0.0848 1.0
C C91 2 0.4376 0.3104 0.9844 1.0
C C92 2 0.4427 0.2054 0.8705 1.0
C C93 2 0.4508 0.4553 0.2847 1.0
C C94 2 0.4777 0.3323 0.0547 1.0
C C95 2 0.4934 0.1064 0.8298 1.0
C C96 2 0.4988 0.2034 0.9442 1.0
N N97 2 0.1268 0.5233 0.8094 1.0
N N98 2 0.2496 0.2959 0.7389 1.0
N N99 2 0.3308 0.3945 0.9437 1.0
N N100 2 0.4087 0.4557 0.7755 1.0
N N101 2 0.4173 0.6278 0.7170 1.0
N N102 2 0.4497 0.5607 0.2497 1.0
O O103 2 0.2211 0.1772 0.4137 1.0
O O104 2 0.3126 0.8762 0.6970 1.0
F F105 2 0.0571 0.8804 0.1927 1.0
F F106 2 0.0605 0.7954 0.9323 1.0
F F107 2 0.3418 0.9040 0.9555 1.0
F F108 2 0.3587 0.0874 0.1749 1.0
]
|
[0.246,0.241,0.24,0.23,0.371,0.138,0.27,0.269,0.435,0.347,0.475,0.175,0.164,0.34,0.521,0.125,0.157,0.26,0.198,0.153,1.0,0.753,0.738,0.643,0.514,0.51,0.503,0.484,0.428,0.413,0.379,0.329,0.32,0.311,0.3,0.3,0.295,0.292,0.28,0.275]
|
COD
|
2226032
|
C21H29BrO2
|
data_[H116C84Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.8880]
_cell_length_b [6.1260]
_cell_length_c [23.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H29C21BrO2]
_chemical_formula_sum '[H116 C84 Br4 O8]'
_cell_volume [1936.8112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0070 0.4262 0.6830 1.0
H H1 4 0.0121 0.0005 0.2913 1.0
H H2 4 0.0160 0.8887 0.2316 1.0
H H3 4 0.0256 0.3468 0.9076 1.0
H H4 4 0.0321 0.8034 0.1568 1.0
H H5 4 0.0388 0.7944 0.0908 1.0
H H6 4 0.0399 0.4591 0.8015 1.0
H H7 4 0.0646 0.1149 0.9299 1.0
H H8 4 0.0869 0.2889 0.7658 1.0
H H9 4 0.0924 0.1969 0.5682 1.0
H H10 4 0.1048 0.2774 0.5066 1.0
H H11 4 0.1078 0.0406 0.8419 1.0
H H12 4 0.1140 0.9307 0.2789 1.0
H H13 4 0.1258 0.3682 0.1768 1.0
H H14 4 0.1338 0.0379 0.5270 1.0
H H15 4 0.1357 0.7937 0.1408 1.0
H H16 4 0.1575 0.2615 0.8666 1.0
H H17 4 0.1639 0.7432 0.7199 1.0
H H18 4 0.1697 0.3980 0.9984 1.0
H H19 4 0.1731 0.0517 0.6510 1.0
H H20 4 0.1967 0.5113 0.6166 1.0
H H21 4 0.1973 0.0469 0.3946 1.0
H H22 4 0.1992 0.6076 0.0368 1.0
H H23 4 0.2016 0.9291 0.7654 1.0
H H24 4 0.2091 0.5918 0.5550 1.0
H H25 4 0.2239 0.7576 0.4629 1.0
H H26 4 0.2269 0.0004 0.2309 1.0
H H27 4 0.2347 0.8979 0.9508 1.0
H H28 4 0.2386 0.6268 0.8195 1.0
C C29 4 0.0314 0.1968 0.8955 1.0
C C30 4 0.0453 0.3045 0.7937 1.0
C C31 4 0.0494 0.9868 0.2616 1.0
C C32 4 0.0593 0.2137 0.2343 1.0
C C33 4 0.0608 0.4495 0.3232 1.0
C C34 4 0.0695 0.8494 0.1291 1.0
C C35 4 0.0724 0.1025 0.1272 1.0
C C36 4 0.0946 0.1913 0.8503 1.0
C C37 4 0.1087 0.5746 0.3703 1.0
C C38 4 0.1128 0.3577 0.2847 1.0
C C39 4 0.1204 0.2139 0.1867 1.0
C C40 4 0.1324 0.1866 0.5397 1.0
C C41 4 0.1337 0.1599 0.0833 1.0
C C42 4 0.1987 0.4509 0.0371 1.0
C C43 4 0.2099 0.6180 0.3821 1.0
C C44 4 0.2139 0.3987 0.2953 1.0
C C45 4 0.2227 0.8087 0.7443 1.0
C C46 4 0.2266 0.1412 0.2118 1.0
C C47 4 0.2365 0.5004 0.5880 1.0
C C48 4 0.2380 0.2626 0.5676 1.0
C C49 4 0.2407 0.0265 0.6570 1.0
Br Br50 4 0.0273 0.7020 0.4175 1.0
O O51 4 0.1426 0.3759 0.0769 1.0
O O52 4 0.1696 0.0374 0.0554 1.0
]
|
[0.272,0.829,0.189,0.26,0.186,0.279,0.742,0.27,0.324,0.301,0.355,0.977,0.236,0.176,0.267,0.342,0.259,0.608,0.382,0.583,1.0,0.988,0.974,0.783,0.746,0.742,0.695,0.676,0.676,0.654,0.626,0.626,0.619,0.593,0.571,0.533,0.52,0.477,0.458,0.458]
|
COD
|
2230857
|
C7H15Cl5CuN2
|
data_[Cu4H60C28N8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.8780]
_cell_length_b [11.1670]
_cell_length_c [12.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH15C7N2Cl5]
_chemical_formula_sum '[Cu4 H60 C28 N8 Cl20]'
_cell_volume [1345.8633]
_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 0.0128 0.0441 0.5828 1.0
H H1 4 0.0166 0.9731 0.1659 1.0
H H2 4 0.0382 0.7633 0.4490 1.0
H H3 4 0.0438 0.3284 0.6235 1.0
H H4 4 0.0574 0.8252 0.0519 1.0
H H5 4 0.0700 0.0018 0.8150 1.0
H H6 4 0.0998 0.3027 0.4449 1.0
H H7 4 0.1137 0.6960 0.3543 1.0
H H8 4 0.1235 0.6483 0.6032 1.0
H H9 4 0.1240 0.1414 0.9350 1.0
H H10 4 0.1388 0.4737 0.3620 1.0
H H11 4 0.1615 0.9164 0.8859 1.0
H H12 4 0.1744 0.0467 0.0212 1.0
H H13 4 0.1844 0.4747 0.6760 1.0
H H14 4 0.2269 0.6155 0.5098 1.0
H H15 4 0.2419 0.4265 0.5641 1.0
C C16 4 0.0303 0.3609 0.4627 1.0
C C17 4 0.0329 0.6957 0.3994 1.0
C C18 4 0.0486 0.4727 0.3936 1.0
C C19 4 0.0821 0.9675 0.8874 1.0
C C20 4 0.1011 0.0670 0.9717 1.0
C C21 4 0.1448 0.5901 0.5467 1.0
C C22 4 0.1657 0.4666 0.5983 1.0
N N23 4 0.0285 0.5820 0.4648 1.0
N N24 4 0.0402 0.3957 0.5816 1.0
Cl Cl25 4 0.0599 0.0030 0.4099 1.0
Cl Cl26 4 0.0755 0.3675 0.8628 1.0
Cl Cl27 4 0.1093 0.2120 0.1847 1.0
Cl Cl28 4 0.1394 0.6663 0.8372 1.0
Cl Cl29 4 0.1974 0.1471 0.6368 1.0
]
|
[0.528,0.471,0.413,0.554,0.537,0.626,0.653,0.619,0.658,0.658,0.184,0.458,0.534,0.534,0.574,0.526,0.257,0.574,0.526,0.443,1.0,0.8,0.709,0.704,0.603,0.577,0.56,0.55,0.531,0.527,0.523,0.479,0.465,0.464,0.464,0.457,0.454,0.447,0.447,0.442]
|
COD
|
2217860
|
C12H17NO4S2
|
data_[H136C96S16N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [33.1210]
_cell_length_b [5.6531]
_cell_length_c [17.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C12S2NO4]
_chemical_formula_sum '[H136 C96 S16 N8 O32]'
_cell_volume [2892.1450]
_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 0.0204 0.3249 0.9885 1.0
H H1 8 0.0300 0.1343 0.7094 1.0
H H2 8 0.0385 0.3427 0.3110 1.0
H H3 8 0.0477 0.3909 0.8381 1.0
H H4 8 0.0514 0.0655 0.6479 1.0
H H5 8 0.0814 0.0695 0.7484 1.0
H H6 8 0.0819 0.0420 0.4640 1.0
H H7 8 0.1098 0.3157 0.3140 1.0
H H8 8 0.1099 0.4810 0.4727 1.0
H H9 8 0.1186 0.4170 0.8404 1.0
H H10 8 0.1452 0.1554 0.1488 1.0
H H11 8 0.1724 0.0644 0.2930 1.0
H H12 8 0.1967 0.4528 0.6117 1.0
H H13 8 0.2000 0.2420 0.9074 1.0
H H14 8 0.2235 0.4612 0.2563 1.0
H H15 8 0.2242 0.4664 0.8948 1.0
H H16 8 0.2491 0.2217 0.9164 1.0
C C17 8 0.0490 0.4289 0.4740 1.0
C C18 8 0.0567 0.1441 0.7008 1.0
C C19 8 0.0619 0.4557 0.3444 1.0
C C20 8 0.0831 0.3830 0.4403 1.0
C C21 8 0.0954 0.4687 0.3074 1.0
C C22 8 0.1611 0.0154 0.1703 1.0
C C23 8 0.1684 0.1405 0.6155 1.0
C C24 8 0.1775 0.0396 0.7567 1.0
C C25 8 0.1918 0.3478 0.6480 1.0
C C26 8 0.2015 0.2451 0.7910 1.0
C C27 8 0.2079 0.3981 0.7348 1.0
C C28 8 0.2204 0.2986 0.8860 1.0
S S29 8 0.0701 0.4488 0.6948 1.0
S S30 8 0.1499 0.0654 0.5060 1.0
N N31 8 0.0965 0.1351 0.4514 1.0
O O32 8 0.0280 0.2711 0.4874 1.0
O O33 8 0.0434 0.3447 0.9827 1.0
O O34 8 0.1513 0.1856 0.0006 1.0
O O35 8 0.1739 0.2089 0.4731 1.0
]
|
[0.256,0.387,0.565,0.778,0.462,0.75,0.54,0.559,0.618,0.599,0.749,0.224,0.222,0.91,0.988,0.662,0.961,0.712,0.227,0.905,1.0,0.685,0.632,0.593,0.577,0.361,0.331,0.312,0.29,0.283,0.234,0.207,0.205,0.198,0.197,0.187,0.178,0.177,0.166,0.166]
|
COD
|
2204416
|
C22H20ClNO3S
|
data_[H80C88S4N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.9750]
_cell_length_b [9.6540]
_cell_length_c [14.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C22SNClO3]
_chemical_formula_sum '[H80 C88 S4 N4 Cl4 O12]'
_cell_volume [2023.3009]
_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 0.0149 0.1271 0.5549 1.0
H H1 4 0.0186 0.5980 0.4554 1.0
H H2 4 0.0307 0.1174 0.2241 1.0
H H3 4 0.0441 0.2237 0.7139 1.0
H H4 4 0.1382 0.6213 0.9053 1.0
H H5 4 0.1413 0.0286 0.9501 1.0
H H6 4 0.1447 0.1992 0.3817 1.0
H H7 4 0.1702 0.0389 0.6604 1.0
H H8 4 0.2097 0.6287 0.6666 1.0
H H9 4 0.2676 0.1925 0.5421 1.0
H H10 4 0.2899 0.6303 0.9280 1.0
H H11 4 0.2923 0.0380 0.9713 1.0
H H12 4 0.3207 0.1155 0.2601 1.0
H H13 4 0.3269 0.0725 0.7204 1.0
H H14 4 0.3660 0.6656 0.7209 1.0
H H15 4 0.4155 0.1483 0.5603 1.0
H H16 4 0.4418 0.1095 0.4209 1.0
H H17 4 0.4747 0.5329 0.2182 1.0
H H18 4 0.4939 0.5750 0.3296 1.0
H H19 4 0.4943 0.6881 0.2526 1.0
C C20 4 0.0279 0.6826 0.4238 1.0
C C21 4 0.0460 0.1863 0.1853 1.0
C C22 4 0.1250 0.6769 0.4297 1.0
C C23 4 0.1434 0.1602 0.1988 1.0
C C24 4 0.1698 0.7053 0.9207 1.0
C C25 4 0.1714 0.5525 0.4471 1.0
C C26 4 0.1738 0.6697 0.1562 1.0
C C27 4 0.2045 0.1812 0.3891 1.0
C C28 4 0.2097 0.5369 0.1729 1.0
C C29 4 0.2199 0.1584 0.3043 1.0
C C30 4 0.2329 0.7186 0.6758 1.0
C C31 4 0.2602 0.7103 0.9340 1.0
C C32 4 0.2616 0.5467 0.4600 1.0
C C33 4 0.2778 0.1772 0.4848 1.0
C C34 4 0.3033 0.5172 0.2079 1.0
C C35 4 0.3061 0.6657 0.4562 1.0
C C36 4 0.3096 0.1313 0.3168 1.0
C C37 4 0.3266 0.7412 0.7090 1.0
C C38 4 0.3636 0.6270 0.2253 1.0
C C39 4 0.3662 0.1506 0.4956 1.0
C C40 4 0.3818 0.1277 0.4128 1.0
C C41 4 0.4659 0.6036 0.2595 1.0
S S42 4 0.0529 0.6954 0.1014 1.0
N N43 4 0.0147 0.6983 0.9795 1.0
Cl Cl44 4 0.4234 0.6598 0.4838 1.0
O O45 4 0.0121 0.5735 0.1223 1.0
O O46 4 0.0348 0.6728 0.6330 1.0
O O47 4 0.1597 0.1386 0.1262 1.0
]
|
[0.294,0.15,0.19,0.77,0.378,0.246,0.28,0.321,0.283,0.316,0.782,0.653,0.604,0.28,0.338,0.36,0.523,0.216,0.563,0.908,1.0,0.325,0.318,0.279,0.238,0.148,0.124,0.12,0.111,0.11,0.108,0.106,0.105,0.104,0.103,0.102,0.095,0.091,0.089,0.088]
|
COD
|
2012073
|
C19H20CuN2O2
|
data_[Cu4H80C76N8O8]
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 [9.7452]
_cell_length_b [17.2276]
_cell_length_c [11.7296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C19(NO)2]
_chemical_formula_sum '[Cu4 H80 C76 N8 O8]'
_cell_volume [1755.9170]
_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 0.0389 0.6497 0.9931 1
H H1 4 0.0001 0.0580 0.7308 1
H H2 4 0.0099 0.1377 0.8903 1
H H3 4 0.0387 0.2120 0.2743 1
H H4 4 0.1027 0.5745 0.5969 1
H H5 4 0.1426 0.6649 0.6018 1
H H6 4 0.1500 0.5053 0.8115 1
H H7 4 0.1905 0.7412 0.7843 1
H H8 4 0.1930 0.5886 0.3984 1
H H9 4 0.2413 0.0363 0.5035 1
H H10 4 0.2716 0.1457 0.3515 1
H H11 4 0.2773 0.7037 0.9238 1
H H12 4 0.3253 0.0191 0.0107 1
H H13 4 0.3463 0.1023 0.6984 1
H H14 4 0.3621 0.5502 0.7824 1
H H15 4 0.3844 0.2419 0.0326 1
H H16 4 0.4000 0.1162 0.9102 1
H H17 4 0.4022 0.6406 0.7885 1
H H18 4 0.4128 0.5973 0.9129 1
H H19 4 0.4522 0.6551 0.3181 1
H H20 4 0.4919 0.1058 0.3419 1
C C21 4 0.0550 0.2384 0.2104 1
C C22 4 0.0977 0.6248 0.6339 1
C C23 4 0.1125 0.5564 0.8242 1
C C24 4 0.1843 0.5603 0.2254 1
C C25 4 0.1851 0.6994 0.8400 1
C C26 4 0.1882 0.6204 0.7799 1
C C27 4 0.1904 0.2191 0.1973 1
C C28 4 0.2079 0.5066 0.0355 1
C C29 4 0.2227 0.5501 0.3560 1
C C30 4 0.2230 0.2487 0.0991 1
C C31 4 0.2355 0.5027 0.1667 1
C C32 4 0.2938 0.1656 0.2862 1
C C33 4 0.3015 0.0139 0.9231 1
C C34 4 0.3147 0.0630 0.7384 1
C C35 4 0.3470 0.0715 0.8638 1
C C36 4 0.3564 0.6003 0.8195 1
C C37 4 0.3593 0.2230 0.0969 1
C C38 4 0.4242 0.1419 0.2811 1
C C39 4 0.4567 0.1712 0.1858 1
N N40 4 0.0465 0.7110 0.8584 1
N N41 4 0.1422 0.5627 0.9577 1
O O42 4 0.1022 0.6205 0.1655 1
O O43 4 0.1345 0.2022 0.5113 1
]
|
[0.285,0.123,0.267,0.306,0.17,0.517,0.376,0.22,0.233,0.563,0.303,0.393,0.11,0.332,0.204,0.29,0.76,0.362,0.255,0.289,1.0,0.877,0.497,0.465,0.455,0.432,0.384,0.371,0.369,0.332,0.323,0.321,0.31,0.306,0.296,0.272,0.257,0.253,0.251,0.223]
|
COD
|
2212484
|
C4H5CuN2S3
|
data_[Cu4H20C16S12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8370]
_cell_length_b [19.9920]
_cell_length_c [6.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5C4S3N2]
_chemical_formula_sum '[Cu4 H20 C16 S12 N8]'
_cell_volume [781.1807]
_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 0.1740 0.1982 0.6992 1.0
H H1 4 0.3065 0.5912 0.1787 1.0
H H2 4 0.3177 0.0208 0.0643 1.0
H H3 4 0.3877 0.5932 0.4140 1.0
H H4 4 0.4530 0.1922 0.1760 1.0
H H5 4 0.4883 0.5037 0.7701 1.0
C C6 4 0.2285 0.1451 0.2778 1.0
C C7 4 0.3110 0.6501 0.7514 1.0
C C8 4 0.3971 0.0340 0.2007 1.0
C C9 4 0.4438 0.5929 0.2958 1.0
S S10 4 0.0478 0.2071 0.3154 1.0
S S11 4 0.0617 0.6107 0.7467 1.0
S S12 4 0.1806 0.0616 0.3267 1.0
N N13 4 0.4138 0.1524 0.2097 1.0
N N14 4 0.4888 0.6754 0.7557 1.0
]
|
[0.098,0.26,0.705,0.947,0.611,0.932,0.747,0.764,0.618,0.424,0.764,0.278,0.265,0.943,0.176,0.988,0.928,0.984,0.391,0.296,1.0,0.22,0.208,0.185,0.181,0.176,0.167,0.163,0.156,0.119,0.115,0.113,0.112,0.11,0.108,0.108,0.107,0.093,0.093,0.091]
|
COD
|
2204797
|
C19H22CoN2O10
|
data_[Co2H44C38N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5590]
_cell_length_b [10.8620]
_cell_length_c [13.1440]
_cell_angle_alpha [72.1200]
_cell_angle_beta [80.8200]
_cell_angle_gamma [84.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH22C19(NO5)2]
_chemical_formula_sum '[Co2 H44 C38 N4 O20]'
_cell_volume [1012.4947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4233 0.8876 0.6950 1.0
H H1 2 0.0360 0.2668 0.4728 1.0
H H2 2 0.0461 0.8533 0.4383 1.0
H H3 2 0.0582 0.5714 0.6542 1.0
H H4 2 0.0594 0.2366 0.0081 1.0
H H5 2 0.0890 0.3526 0.7409 1.0
H H6 2 0.0920 0.5648 0.0940 1.0
H H7 2 0.1020 0.8740 0.7588 1.0
H H8 2 0.1157 0.7441 0.9497 1.0
H H9 2 0.1620 0.9513 0.0307 1.0
H H10 2 0.1700 0.9507 0.8090 1.0
H H11 2 0.1791 0.8250 0.2084 1.0
H H12 2 0.2391 0.0990 0.3997 1.0
H H13 2 0.2446 0.2791 0.2311 1.0
H H14 2 0.2664 0.6204 0.7898 1.0
H H15 2 0.2870 0.1480 0.8840 1.0
H H16 2 0.3468 0.4083 0.8731 1.0
H H17 2 0.3470 0.0920 0.4780 1.0
H H18 2 0.3482 0.8891 0.3122 1.0
H H19 2 0.3617 0.6480 0.0875 1.0
H H20 2 0.3734 0.5180 0.3927 1.0
H H21 2 0.4106 0.3005 0.4816 1.0
H H22 2 0.4914 0.1917 0.0725 1.0
C C23 2 0.0737 0.7785 0.4976 1.0
C C24 2 0.1274 0.5170 0.6191 1.0
C C25 2 0.1305 0.8262 0.5845 1.0
C C26 2 0.1471 0.3858 0.6711 1.0
C C27 2 0.2117 0.5670 0.5143 1.0
C C28 2 0.2306 0.9755 0.0735 1.0
C C29 2 0.2407 0.9008 0.1793 1.0
C C30 2 0.2521 0.3022 0.6210 1.0
C C31 2 0.2645 0.1605 0.6783 1.0
C C32 2 0.2729 0.4674 0.1533 1.0
C C33 2 0.3171 0.4847 0.4630 1.0
C C34 2 0.3251 0.0864 0.0334 1.0
C C35 2 0.3282 0.3427 0.2078 1.0
C C36 2 0.3383 0.3543 0.5160 1.0
C C37 2 0.3427 0.9396 0.2413 1.0
C C38 2 0.3844 0.5981 0.8030 1.0
C C39 2 0.3953 0.5628 0.1228 1.0
C C40 2 0.4259 0.1177 0.1004 1.0
C C41 2 0.4313 0.4710 0.8541 1.0
N N42 2 0.4339 0.0480 0.2022 1.0
N N43 2 0.4971 0.3097 0.2283 1.0
O O44 2 0.0045 0.8734 0.6385 1.0
O O45 2 0.0364 0.7164 0.0038 1.0
O O46 2 0.0993 0.4870 0.1336 1.0
O O47 2 0.1704 0.8738 0.8041 1.0
O O48 2 0.1997 0.1213 0.7769 1.0
O O49 2 0.2018 0.6948 0.4556 1.0
O O50 2 0.2938 0.8192 0.5948 1.0
O O51 2 0.3255 0.1718 0.9336 1.0
O O52 2 0.3361 0.0836 0.6255 1.0
O O53 2 0.3446 0.0903 0.4148 1.0
]
|
[0.22,0.286,0.382,0.245,0.443,0.27,0.229,0.283,0.341,0.487,0.333,0.437,0.463,0.564,0.555,0.3,0.42,0.468,0.386,0.23,1.0,0.967,0.78,0.678,0.658,0.557,0.529,0.518,0.495,0.469,0.43,0.428,0.409,0.381,0.367,0.363,0.345,0.342,0.341,0.324]
|
COD
|
2022214
|
C10H11N5O
|
data_[H22C20N10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4476]
_cell_length_b [8.5662]
_cell_length_c [8.6125]
_cell_angle_alpha [110.8120]
_cell_angle_beta [115.0480]
_cell_angle_gamma [92.8540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C10N5O]
_chemical_formula_sum '[H22 C20 N10 O2]'
_cell_volume [512.8165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0533 0.3444 0.4118 1.0
H H1 2 0.1121 0.4949 0.7465 1.0
H H2 2 0.1152 0.8303 0.9964 1.0
H H3 2 0.1205 0.8199 0.7182 1.0
H H4 2 0.1266 0.9169 0.3515 1.0
H H5 2 0.1833 0.0873 0.6513 1.0
H H6 2 0.2859 0.6591 0.8765 1.0
H H7 2 0.3630 0.6980 0.5910 1.0
H H8 2 0.3820 0.1250 0.0880 1.0
H H9 2 0.4170 0.3310 0.8275 1.0
H H10 2 0.4790 0.0050 0.1620 1.0
C C11 2 0.0478 0.7243 0.8816 1.0
C C12 2 0.0535 0.7184 0.7084 1.0
C C13 2 0.1183 0.3657 0.1419 1.0
C C14 2 0.1560 0.6188 0.8065 1.0
C C15 2 0.2187 0.0162 0.4206 1.0
C C16 2 0.2524 0.1164 0.6011 1.0
C C17 2 0.3547 0.5514 0.2620 1.0
C C18 2 0.3911 0.2607 0.7049 1.0
C C19 2 0.4442 0.1922 0.4374 1.0
C C20 2 0.4923 0.3020 0.6283 1.0
N N21 2 0.1711 0.3137 0.0147 1.0
N N22 2 0.2289 0.5117 0.2987 1.0
N N23 2 0.3083 0.0515 0.3385 1.0
N N24 2 0.4682 0.7731 0.6499 1.0
N N25 2 0.4945 0.1157 0.1664 1.0
O O26 2 0.3328 0.4400 0.0944 1.0
]
|
[0.271,0.224,0.322,0.36,0.253,0.269,0.413,0.204,0.595,0.331,0.556,0.334,0.375,0.289,0.205,0.511,0.511,0.644,0.279,0.562,1.0,0.275,0.207,0.161,0.128,0.111,0.095,0.092,0.09,0.086,0.084,0.082,0.072,0.061,0.061,0.056,0.051,0.051,0.05,0.046]
|
COD
|
2108582
|
C9H11NO2
|
data_[H44C36N4O8]
loop_
_atom_type_symbol
_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 [6.3399]
_cell_length_b [5.1789]
_cell_length_c [24.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9NO2]
_chemical_formula_sum '[H44 C36 N4 O8]'
_cell_volume [808.9122]
_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 0.0577 0.0084 0.3169 1.0
H H1 4 0.1059 0.0521 0.2636 1.0
H H2 4 0.1570 0.1759 0.5119 1.0
H H3 4 0.1727 0.5976 0.4731 1.0
H H4 4 0.3004 0.0272 0.9289 1.0
H H5 4 0.3063 0.5101 0.2638 1.0
H H6 4 0.3137 0.5732 0.0933 1.0
H H7 4 0.3213 0.0878 0.4729 1.0
H H8 4 0.3564 0.5784 0.8701 1.0
H H9 4 0.3638 0.1618 0.1996 1.0
H H10 4 0.3855 0.2043 0.0178 1.0
C C11 4 0.0998 0.5084 0.6168 1.0
C C12 4 0.1959 0.0606 0.9537 1.0
C C13 4 0.2717 0.2310 0.4925 1.0
C C14 4 0.2986 0.2008 0.3133 1.0
C C15 4 0.3060 0.6175 0.6428 1.0
C C16 4 0.3824 0.0775 0.7925 1.0
C C17 4 0.3898 0.6608 0.1219 1.0
C C18 4 0.4125 0.0699 0.3561 1.0
C C19 4 0.4199 0.0134 0.1856 1.0
N N20 4 0.1001 0.1219 0.2951 1.0
O O21 4 0.0096 0.6525 0.5772 1.0
O O22 4 0.0201 0.1775 0.1332 1.0
]
|
[0.253,0.589,0.166,0.401,0.247,0.817,0.206,0.621,0.495,0.99,0.615,0.789,0.68,0.89,0.525,0.265,0.393,0.595,0.37,0.322,1.0,0.864,0.563,0.514,0.444,0.398,0.264,0.218,0.211,0.197,0.162,0.155,0.147,0.141,0.139,0.132,0.12,0.119,0.113,0.11]
|
COD
|
2239984
|
C21H11ClF6N2O3
|
data_[H22C42N4Cl2O6F12]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0170]
_cell_length_b [10.6400]
_cell_length_c [10.6770]
_cell_angle_alpha [62.5200]
_cell_angle_beta [75.8740]
_cell_angle_gamma [81.8310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C21N2Cl(OF2)3]
_chemical_formula_sum '[H22 C42 N4 Cl2 O6 F12]'
_cell_volume [978.4670]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0101 0.8167 0.4485 1.0
H H1 2 0.0262 0.3717 0.2548 1.0
H H2 2 0.0345 0.9392 0.6719 1.0
H H3 2 0.1478 0.6088 0.3844 1.0
H H4 2 0.1843 0.5042 0.7335 1.0
H H5 2 0.2857 0.6135 0.0132 1.0
H H6 2 0.3248 0.0971 0.0407 1.0
H H7 2 0.3267 0.9596 0.4331 1.0
H H8 2 0.3525 0.9265 0.8191 1.0
H H9 2 0.3633 0.8234 0.6665 1.0
H H10 2 0.4016 0.4057 0.5291 1.0
C C11 2 0.0051 0.6939 0.8862 1.0
C C12 2 0.0372 0.6251 0.7999 1.0
C C13 2 0.0468 0.0184 0.2938 1.0
C C14 2 0.0736 0.8734 0.3646 1.0
C C15 2 0.0979 0.6899 0.9645 1.0
C C16 2 0.1400 0.0998 0.1732 1.0
C C17 2 0.1617 0.5516 0.7931 1.0
C C18 2 0.1900 0.8107 0.3157 1.0
C C19 2 0.2222 0.6164 0.9587 1.0
C C20 2 0.2446 0.3652 0.4830 1.0
C C21 2 0.2533 0.5470 0.8728 1.0
C C22 2 0.2595 0.0403 0.1225 1.0
C C23 2 0.2805 0.8966 0.1944 1.0
C C24 2 0.2880 0.2113 0.5359 1.0
C C25 2 0.2955 0.1445 0.4500 1.0
C C26 2 0.3101 0.1258 0.6729 1.0
C C27 2 0.3195 0.5970 0.4386 1.0
C C28 2 0.3227 0.0019 0.4953 1.0
C C29 2 0.3379 0.9825 0.7237 1.0
C C30 2 0.3439 0.9224 0.6331 1.0
C C31 2 0.3891 0.4690 0.8653 1.0
N N32 2 0.2101 0.6612 0.3814 1.0
N N33 2 0.3306 0.4490 0.4890 1.0
Cl Cl34 2 0.0555 0.7750 0.0731 1.0
O O35 2 0.1243 0.2445 0.0964 1.0
O O36 2 0.1386 0.4075 0.4379 1.0
O O37 2 0.4069 0.6574 0.4499 1.0
F F38 2 0.2775 0.2247 0.3141 1.0
F F39 2 0.3001 0.1865 0.7611 1.0
F F40 2 0.3920 0.8366 0.1406 1.0
F F41 2 0.3987 0.3920 0.7961 1.0
F F42 2 0.4161 0.3835 0.9944 1.0
F F43 2 0.4931 0.5583 0.7960 1.0
]
|
[0.248,0.312,0.193,0.255,0.32,0.308,0.298,0.352,0.336,0.215,0.357,0.315,0.229,0.335,0.521,0.452,0.482,0.306,0.494,0.431,1.0,0.723,0.669,0.635,0.589,0.571,0.524,0.504,0.489,0.475,0.467,0.41,0.364,0.362,0.345,0.342,0.33,0.323,0.319,0.29]
|
COD
|
2234659
|
C13H10Cl2CuN2O
|
data_[Cu8H80C104N16Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7975]
_cell_length_b [13.6380]
_cell_length_c [24.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH10C13N2Cl2O]
_chemical_formula_sum '[Cu8 H80 C104 N16 Cl16 O8]'
_cell_volume [2643.0316]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1086 0.5253 0.7481 1.0
H H1 8 0.0157 0.6057 0.3458 1.0
H H2 8 0.0268 0.1134 0.0630 1.0
H H3 8 0.1047 0.1764 0.3446 1.0
H H4 8 0.1230 0.1837 0.6709 1.0
H H5 8 0.1355 0.5574 0.9246 1.0
H H6 8 0.1512 0.2381 0.2578 1.0
H H7 8 0.1727 0.5132 0.5205 1.0
H H8 8 0.1948 0.7329 0.6693 1.0
H H9 8 0.2264 0.1424 0.5709 1.0
H H10 8 0.2427 0.1769 0.9760 1.0
C C11 8 0.0453 0.0559 0.1373 1.0
C C12 8 0.0687 0.0606 0.0826 1.0
C C13 8 0.1554 0.2312 0.3601 1.0
C C14 8 0.1555 0.5145 0.5575 1.0
C C15 8 0.1606 0.2391 0.4144 1.0
C C16 8 0.1894 0.6100 0.9078 1.0
C C17 8 0.1920 0.5916 0.6427 1.0
C C18 8 0.1939 0.6129 0.8506 1.0
C C19 8 0.2100 0.2069 0.7701 1.0
C C20 8 0.2162 0.5909 0.5875 1.0
C C21 8 0.2254 0.1957 0.8269 1.0
C C22 8 0.2390 0.1814 0.9387 1.0
C C23 8 0.2441 0.1729 0.6777 1.0
N N24 8 0.1071 0.5180 0.6672 1.0
N N25 8 0.2305 0.6483 0.7343 1.0
Cl Cl26 8 0.0652 0.1498 0.4555 1.0
Cl Cl27 8 0.0977 0.5912 0.2409 1.0
O O28 8 0.1221 0.5415 0.8242 1.0
]
|
[0.401,0.079,0.335,0.238,0.485,0.267,0.144,0.61,0.165,0.295,0.345,0.338,0.598,0.357,0.539,0.457,0.442,0.486,0.465,0.571,1.0,0.711,0.595,0.547,0.484,0.458,0.397,0.332,0.328,0.316,0.292,0.277,0.24,0.233,0.23,0.202,0.197,0.196,0.19,0.184]
|
COD
|
2232877
|
C48H48N30Ni3O2S6
|
data_[Ni12H192C192S24N120O8]
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 [C2/c]
_cell_length_a [33.4463]
_cell_length_b [7.3287]
_cell_length_c [27.2689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni3H48C48S6(N15O)2]
_chemical_formula_sum '[Ni12 H192 C192 S24 N120 O8]'
_cell_volume [6171.2735]
_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 8 0.1114 0.3008 0.1783 1.0
Ni Ni1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.0090 0.4892 0.3974 1.0
H H3 8 0.0155 0.3516 0.8610 1.0
H H4 8 0.0323 0.6592 0.0008 1.0
H H5 8 0.0428 0.3499 0.9237 1.0
H H6 8 0.0449 0.3238 0.7911 1.0
H H7 8 0.0523 0.3494 0.0433 1.0
H H8 8 0.0533 0.3683 0.3705 1.0
H H9 8 0.0611 0.3641 0.2660 1.0
H H10 8 0.0631 0.8874 0.0742 1.0
H H11 8 0.0734 0.1018 0.7422 1.0
H H12 8 0.0960 0.1112 0.8832 1.0
H H13 8 0.1105 0.8653 0.1749 1.0
H H14 8 0.1166 0.4044 0.4860 1.0
H H15 8 0.1254 0.2069 0.4036 1.0
H H16 8 0.1287 0.4319 0.9084 1.0
H H17 8 0.1527 0.4100 0.3389 1.0
H H18 8 0.1618 0.3611 0.5826 1.0
H H19 8 0.1928 0.8908 0.1958 1.0
H H20 8 0.2041 0.1758 0.4621 1.0
H H21 8 0.2190 0.6467 0.7067 1.0
H H22 8 0.2198 0.9885 0.5893 1.0
H H23 8 0.2245 0.3621 0.3314 1.0
H H24 8 0.2319 0.5215 0.6004 1.0
H H25 8 0.2474 0.1630 0.2885 1.0
C C26 8 0.0220 0.1255 0.1677 0.65
C C27 8 0.0251 0.1119 0.1284 0.35
C C28 8 0.0301 0.4278 0.8923 1.0
C C29 8 0.0481 0.3656 0.5374 1.0
C C30 8 0.0591 0.3519 0.7678 1.0
C C31 8 0.0593 0.4625 0.0617 1.0
C C32 8 0.0648 0.2417 0.5775 1.0
C C33 8 0.0683 0.4754 0.2535 1.0
C C34 8 0.0747 0.2312 0.7412 1.0
C C35 8 0.1105 0.7289 0.1755 1.0
C C36 8 0.1249 0.0770 0.9044 1.0
C C37 8 0.1314 0.1106 0.0889 1.0
C C38 8 0.1408 0.0962 0.4155 1.0
C C39 8 0.1451 0.5514 0.0047 1.0
C C40 8 0.1585 0.3874 0.9308 1.0
C C41 8 0.1619 0.0419 0.2770 1.0
C C42 8 0.1697 0.4255 0.5574 1.0
C C43 8 0.1802 0.4495 0.3633 1.0
C C44 8 0.1846 0.0771 0.4481 1.0
C C45 8 0.1906 0.7617 0.1969 1.0
C C46 8 0.2040 0.4661 0.2027 1.0
C C47 8 0.2086 0.5150 0.5668 1.0
C C48 8 0.2193 0.4240 0.3590 1.0
C C49 8 0.2232 0.6379 0.2053 1.0
C C50 8 0.2500 0.0071 0.0966 1.0
S S51 8 0.0229 0.0908 0.3217 0.65
S S52 8 0.0261 0.0618 0.4159 0.35
S S53 8 0.1275 0.0618 0.0291 1.0
S S54 8 0.1878 0.8878 0.3207 1.0
N N55 8 0.0554 0.1475 0.1592 1.0
N N56 8 0.0810 0.5209 0.6134 1.0
N N57 8 0.0843 0.3377 0.6229 1.0
N N58 8 0.0886 0.4864 0.2202 1.0
N N59 8 0.0925 0.3325 0.7129 1.0
N N60 8 0.1330 0.1416 0.1314 1.0
N N61 8 0.1435 0.8522 0.7446 1.0
N N62 8 0.1546 0.6642 0.1904 1.0
N N63 8 0.1582 0.1897 0.9294 1.0
N N64 8 0.1626 0.4820 0.1939 1.0
N N65 8 0.1694 0.4526 0.9842 1.0
N N66 8 0.1885 0.4582 0.9090 1.0
N N67 8 0.1952 0.0976 0.9567 1.0
N N68 8 0.2087 0.5902 0.5227 1.0
N N69 8 0.2315 0.4206 0.9340 1.0
O O70 8 0.0635 0.4684 0.3849 1.0
]
|
[0.332,0.583,0.281,0.894,0.25,0.349,0.569,0.711,0.121,0.826,0.277,0.516,0.874,0.731,0.442,0.315,0.614,0.998,0.252,0.359,1.0,0.816,0.761,0.625,0.553,0.509,0.499,0.359,0.358,0.346,0.337,0.32,0.277,0.273,0.269,0.269,0.268,0.261,0.256,0.253]
|
COD
|
2019926
|
C5H18N2O8P2
|
data_[P16H144C40N16O64]
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 [7.1305]
_cell_length_b [12.5719]
_cell_length_c [27.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [P2H18C5(NO4)2]
_chemical_formula_sum '[P16 H144 C40 N16 O64]'
_cell_volume [2487.1709]
_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 0.1338 0.2261 0.3085 1.0
P P1 8 0.1805 0.1879 0.9521 1.0
H H2 8 0.0087 0.6535 0.3831 1.0
H H3 8 0.0093 0.0847 0.7052 1.0
H H4 8 0.0220 0.5024 0.5770 1.0
H H5 8 0.0402 0.1027 0.6170 1.0
H H6 8 0.0493 0.0102 0.1677 1.0
H H7 8 0.0560 0.7250 0.9783 1.0
H H8 8 0.0790 0.5554 0.1574 1.0
H H9 8 0.1000 0.0820 0.0470 1.0
H H10 8 0.1013 0.5384 0.0655 1.0
H H11 8 0.1190 0.7270 0.2734 0.462
H H12 8 0.1325 0.6860 0.2740 0.538
H H13 8 0.1327 0.0014 0.7329 1.0
H H14 8 0.1330 0.1850 0.4082 1.0
H H15 8 0.1490 0.1117 0.1885 1.0
H H16 8 0.1810 0.1390 0.8440 0.462
H H17 8 0.1910 0.1530 0.8538 0.538
H H18 8 0.2034 0.0633 0.5456 1.0
H H19 8 0.2074 0.1735 0.1110 1.0
H H20 8 0.2247 0.1048 0.7119 1.0
H H21 8 0.2445 0.6248 0.6231 1.0
C C22 8 0.1128 0.1190 0.1155 1.0
C C23 8 0.1304 0.0515 0.7068 1.0
C C24 8 0.1489 0.0612 0.1620 1.0
C C25 8 0.1627 0.0693 0.6186 1.0
C C26 8 0.2009 0.0123 0.5718 1.0
N N27 8 0.1171 0.0441 0.0742 1.0
N N28 8 0.1686 0.5051 0.1605 1.0
O O29 8 0.0381 0.2031 0.2612 0.462
O O30 8 0.0533 0.7435 0.7103 0.538
O O31 8 0.0659 0.1680 0.9962 1.0
O O32 8 0.0715 0.1610 0.3500 0.462
O O33 8 0.1071 0.6760 0.9630 1.0
O O34 8 0.1166 0.1549 0.8199 0.462
O O35 8 0.1215 0.1469 0.3494 0.538
O O36 8 0.1393 0.1127 0.9116 1.0
O O37 8 0.1518 0.1942 0.4372 1.0
O O38 8 0.1565 0.7045 0.2997 0.462
O O39 8 0.2374 0.1729 0.8279 0.538
O O40 8 0.2477 0.6778 0.2703 0.538
]
|
[0.288,0.221,0.285,0.254,0.569,0.212,0.3,0.156,0.405,0.429,0.479,0.212,0.61,0.237,0.401,0.283,0.462,0.333,0.586,0.277,1.0,0.94,0.638,0.507,0.444,0.425,0.355,0.322,0.222,0.212,0.173,0.155,0.152,0.133,0.132,0.132,0.129,0.127,0.119,0.112]
|
COD
|
2238254
|
C14H17N3O4
|
data_[H68C56N12O16]
loop_
_atom_type_symbol
_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 [7.6534]
_cell_length_b [16.3503]
_cell_length_c [13.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C14N3O4]
_chemical_formula_sum '[H68 C56 N12 O16]'
_cell_volume [1427.2637]
_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 0.0384 0.0582 0.7474 1.0
H H1 4 0.0932 0.5842 0.8592 1.0
H H2 4 0.1595 0.5603 0.1292 1.0
H H3 4 0.1639 0.6519 0.2627 1.0
H H4 4 0.1808 0.5879 0.6747 1.0
H H5 4 0.1890 0.7093 0.7342 1.0
H H6 4 0.1904 0.0421 0.2182 1.0
H H7 4 0.2073 0.7345 0.9423 1.0
H H8 4 0.2257 0.1809 0.2886 1.0
H H9 4 0.2744 0.1822 0.7766 1.0
H H10 4 0.2818 0.0842 0.4747 1.0
H H11 4 0.2941 0.5174 0.4051 1.0
H H12 4 0.3274 0.1372 0.0194 1.0
H H13 4 0.3719 0.2247 0.5048 1.0
H H14 4 0.4063 0.0147 0.5625 1.0
H H15 4 0.4100 0.0210 0.8660 1.0
H H16 4 0.4896 0.5965 0.9408 1.0
C C17 4 0.1692 0.6157 0.1167 1.0
C C18 4 0.1723 0.6702 0.1976 1.0
C C19 4 0.1882 0.7474 0.6810 1.0
C C20 4 0.1975 0.7179 0.0077 1.0
C C21 4 0.2027 0.7224 0.5840 1.0
C C22 4 0.2339 0.0575 0.1656 1.0
C C23 4 0.2354 0.6366 0.5577 1.0
C C24 4 0.2553 0.1997 0.2313 1.0
C C25 4 0.2701 0.1433 0.1549 1.0
C C26 4 0.2833 0.2183 0.7241 1.0
C C27 4 0.3152 0.1733 0.0707 1.0
C C28 4 0.3252 0.1895 0.6385 1.0
C C29 4 0.3423 0.2439 0.5619 1.0
C C30 4 0.3899 0.0728 0.5515 1.0
N N31 4 0.1793 0.6379 0.0210 1.0
N N32 4 0.2174 0.5770 0.6232 1.0
N N33 4 0.2600 0.0026 0.1052 1.0
O O34 4 0.0799 0.5713 0.7954 1.0
O O35 4 0.2775 0.6225 0.4802 1.0
O O36 4 0.2970 0.0171 0.8592 1.0
O O37 4 0.3473 0.1066 0.6368 1.0
]
|
[0.287,0.223,0.291,0.143,0.233,0.321,0.502,0.353,0.301,0.407,0.298,0.236,0.722,0.587,0.398,0.628,0.511,0.291,0.259,0.318,1.0,0.622,0.298,0.225,0.149,0.126,0.115,0.099,0.095,0.066,0.064,0.061,0.055,0.054,0.048,0.047,0.044,0.043,0.042,0.042]
|
COD
|
2223088
|
C15H13N5
|
data_[H104C120N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3445]
_cell_length_b [30.7180]
_cell_length_c [11.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13(C3N)5]
_chemical_formula_sum '[H104 C120 N40]'
_cell_volume [2591.8790]
_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 0.0208 0.1529 0.9022 1.0
H H1 8 0.0521 0.0053 0.8835 1.0
H H2 8 0.0932 0.2234 0.2920 1.0
H H3 8 0.0993 0.2056 0.7391 1.0
H H4 8 0.1221 0.0348 0.4651 1.0
H H5 8 0.1441 0.7324 0.4543 1.0
H H6 8 0.1443 0.6951 0.9951 1.0
H H7 8 0.1451 0.5184 0.1332 1.0
H H8 8 0.1491 0.1507 0.2400 1.0
H H9 8 0.1665 0.0734 0.2001 1.0
H H10 8 0.2172 0.5446 0.8053 1.0
H H11 8 0.2313 0.6203 0.8133 1.0
H H12 8 0.2442 0.1448 0.5140 1.0
C C13 8 0.0285 0.1227 0.8969 1.0
C C14 8 0.0451 0.0355 0.8867 1.0
C C15 8 0.0468 0.0568 0.4371 1.0
C C16 8 0.0906 0.1006 0.4523 1.0
C C17 8 0.1096 0.5965 0.5583 1.0
C C18 8 0.1128 0.5473 0.1212 1.0
C C19 8 0.1489 0.2315 0.2226 1.0
C C20 8 0.1533 0.2258 0.6897 1.0
C C21 8 0.1700 0.6226 0.1438 1.0
C C22 8 0.1758 0.1034 0.8448 1.0
C C23 8 0.1843 0.0586 0.8398 1.0
C C24 8 0.1955 0.7147 0.0474 1.0
C C25 8 0.1978 0.7414 0.5235 1.0
C C26 8 0.2251 0.5798 0.1620 1.0
C C27 8 0.2288 0.2002 0.1512 1.0
N N28 8 0.0142 0.6328 0.0910 1.0
N N29 8 0.1024 0.5532 0.5627 1.0
N N30 8 0.2253 0.1570 0.1858 1.0
N N31 8 0.2294 0.2108 0.5914 1.0
N N32 8 0.2420 0.1169 0.5087 1.0
]
|
[0.299,0.422,0.192,0.283,0.389,0.171,0.183,0.269,0.29,0.285,0.89,0.322,0.729,0.56,0.555,0.438,0.128,0.643,0.691,0.625,1.0,0.975,0.851,0.784,0.528,0.495,0.466,0.315,0.259,0.253,0.25,0.198,0.186,0.167,0.163,0.154,0.117,0.105,0.105,0.1]
|
COD
|
2011912
|
C23H26Cl2O4
|
data_[H104C92Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9360]
_cell_length_b [12.9690]
_cell_length_c [16.2040]
_cell_angle_alpha [105.5000]
_cell_angle_beta [90.1600]
_cell_angle_gamma [114.5000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C23(ClO2)2]
_chemical_formula_sum '[H104 C92 Cl8 O16]'
_cell_volume [2180.9441]
_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 0.0174 0.1066 0.2136 1.0
H H1 2 0.0386 0.8702 0.4673 1.0
H H2 2 0.0391 0.4268 0.5790 1.0
H H3 2 0.0651 0.6417 0.8714 1.0
H H4 2 0.0699 0.6824 0.2447 1.0
H H5 2 0.0727 0.5507 0.5603 1.0
H H6 2 0.0774 0.2364 0.8556 1.0
H H7 2 0.0831 0.8481 0.9234 1.0
H H8 2 0.0894 0.7900 0.3286 1.0
H H9 2 0.0983 0.0144 0.3938 1.0
H H10 2 0.1100 0.3540 0.4392 1.0
H H11 2 0.1131 0.2097 0.9907 1.0
H H12 2 0.1256 0.3125 0.2372 1.0
H H13 2 0.1268 0.9911 0.1854 1.0
H H14 2 0.1294 0.8156 0.2393 1.0
H H15 2 0.1310 0.5482 0.6484 1.0
H H16 2 0.1333 0.6591 0.9627 1.0
H H17 2 0.1436 0.4779 0.4205 1.0
H H18 2 0.1528 0.8681 0.0148 1.0
H H19 2 0.1588 0.4153 0.9961 1.0
H H20 2 0.1684 0.7731 0.7839 1.0
H H21 2 0.1811 0.3343 0.8204 1.0
H H22 2 0.1863 0.6183 0.8754 1.0
H H23 2 0.1868 0.6157 0.3265 1.0
H H24 2 0.1952 0.3528 0.5835 1.0
H H25 2 0.2023 0.1511 0.9492 1.0
H H26 2 0.2079 0.7237 0.4104 1.0
H H27 2 0.2162 0.9576 0.9593 1.0
H H28 2 0.2468 0.4291 0.4198 1.0
H H29 2 0.2504 0.2565 0.0380 1.0
H H30 2 0.2612 0.6516 0.1947 1.0
H H31 2 0.2719 0.4899 0.9520 1.0
H H32 2 0.2791 0.1898 0.4486 1.0
H H33 2 0.2860 0.8974 0.8256 1.0
H H34 2 0.2876 0.7737 0.1755 1.0
H H35 2 0.2878 0.6713 0.5360 1.0
H H36 2 0.2986 0.0309 0.7180 1.0
H H37 2 0.2987 0.4638 0.0393 1.0
H H38 2 0.3222 0.9597 0.3239 1.0
H H39 2 0.3226 0.9232 0.4103 1.0
H H40 2 0.3244 0.7045 0.3737 1.0
H H41 2 0.3255 0.4106 0.5487 1.0
H H42 2 0.3405 0.8194 0.0170 1.0
H H43 2 0.3458 0.2718 0.7388 1.0
H H44 2 0.3814 0.6120 0.5126 1.0
H H45 2 0.3987 0.9248 0.9744 1.0
H H46 2 0.4107 0.1666 0.9266 1.0
H H47 2 0.4155 0.4156 0.8936 1.0
H H48 2 0.4338 0.3647 0.9697 1.0
H H49 2 0.4808 0.6191 0.8078 1.0
H H50 2 0.4825 0.8395 0.6300 1.0
H H51 2 0.4999 0.5999 0.6522 1.0
C C52 2 0.1046 0.1423 0.2124 1.0
C C53 2 0.1046 0.5067 0.5866 1.0
C C54 2 0.1093 0.9437 0.4905 1.0
C C55 2 0.1239 0.7653 0.2761 1.0
C C56 2 0.1455 0.0285 0.4463 1.0
C C57 2 0.1457 0.6675 0.9046 1.0
C C58 2 0.1642 0.8748 0.9563 1.0
C C59 2 0.1652 0.2679 0.8448 1.0
C C60 2 0.1686 0.2639 0.2268 1.0
C C61 2 0.1697 0.0745 0.1963 1.0
C C62 2 0.1753 0.4341 0.4471 1.0
C C63 2 0.1761 0.9666 0.5675 1.0
C C64 2 0.1841 0.1720 0.7793 1.0
C C65 2 0.1992 0.2251 0.9819 1.0
C C66 2 0.2152 0.4983 0.5433 1.0
C C67 2 0.2275 0.7973 0.9113 1.0
C C68 2 0.2420 0.6982 0.3579 1.0
C C69 2 0.2441 0.4318 0.9845 1.0
C C70 2 0.2488 0.3161 0.9312 1.0
C C71 2 0.2492 0.8120 0.8212 1.0
C C72 2 0.2503 0.1330 0.4796 1.0
C C73 2 0.2526 0.7773 0.3006 1.0
C C74 2 0.2648 0.4289 0.5839 1.0
C C75 2 0.2781 0.0746 0.6079 1.0
C C76 2 0.2942 0.3126 0.2259 1.0
C C77 2 0.2965 0.1263 0.1958 1.0
C C78 2 0.3053 0.7390 0.2186 1.0
C C79 2 0.3132 0.1546 0.5583 1.0
C C80 2 0.3180 0.2031 0.7630 1.0
C C81 2 0.3227 0.6220 0.5535 1.0
C C82 2 0.3257 0.4965 0.6747 1.0
C C83 2 0.3335 0.7594 0.7800 1.0
C C84 2 0.3396 0.1037 0.6989 1.0
C C85 2 0.3413 0.9071 0.3500 1.0
C C86 2 0.3535 0.8376 0.9613 1.0
C C87 2 0.3669 0.2494 0.2131 1.0
C C88 2 0.3829 0.3447 0.9144 1.0
C C89 2 0.3957 0.6899 0.6425 1.0
C C90 2 0.3979 0.2445 0.8492 1.0
C C91 2 0.4188 0.7454 0.8236 1.0
C C92 2 0.4337 0.7832 0.9164 1.0
C C93 2 0.4349 0.6158 0.6848 1.0
C C94 2 0.4408 0.7733 0.2298 1.0
C C95 2 0.4774 0.1352 0.7046 1.0
C C96 2 0.4778 0.9409 0.3520 1.0
C C97 2 0.4942 0.6826 0.7797 1.0
Cl Cl98 2 0.1285 0.8509 0.6145 1.0
Cl Cl99 2 0.3649 0.0279 0.1713 1.0
Cl Cl100 2 0.3664 0.4661 0.2421 1.0
Cl Cl101 2 0.4443 0.2892 0.5968 1.0
O O102 2 0.0997 0.0784 0.7402 1.0
O O103 2 0.2924 0.4601 0.7358 1.0
O O104 2 0.3118 0.7288 0.6931 1.0
O O105 2 0.3734 0.1452 0.8767 1.0
O O106 2 0.4482 0.9610 0.5996 1.0
O O107 2 0.4726 0.7055 0.1643 1.0
O O108 2 0.4866 0.2267 0.0421 1.0
O O109 2 0.4976 0.2107 0.3587 1.0
]
|
[0.422,0.464,0.378,0.201,0.091,0.293,0.339,0.203,0.608,0.38,0.422,0.32,0.303,0.326,0.222,0.262,0.238,0.174,0.226,0.319,1.0,0.993,0.874,0.854,0.799,0.721,0.704,0.634,0.622,0.56,0.542,0.523,0.49,0.432,0.425,0.421,0.418,0.416,0.41,0.405]
|
COD
|
2235540
|
C34H26F2N2O2S
|
data_[H104C136S4N8O8F8]
loop_
_atom_type_symbol
_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 [11.1783]
_cell_length_b [16.1033]
_cell_length_c [15.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C34SN2(OF)2]
_chemical_formula_sum '[H104 C136 S4 N8 O8 F8]'
_cell_volume [2735.7250]
_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 0.0018 0.1026 0.0340 1.0
H H1 4 0.0220 0.0570 0.3310 1.0
H H2 4 0.0528 0.6144 0.9211 1.0
H H3 4 0.0620 0.5566 0.0050 1.0
H H4 4 0.0932 0.0407 0.7462 1.0
H H5 4 0.1012 0.6834 0.2917 1.0
H H6 4 0.1065 0.5553 0.7419 1.0
H H7 4 0.1270 0.1906 0.6113 1.0
H H8 4 0.1363 0.5899 0.3077 1.0
H H9 4 0.1885 0.6767 0.6847 1.0
H H10 4 0.1967 0.2248 0.5322 1.0
H H11 4 0.2245 0.5416 0.1079 1.0
H H12 4 0.2343 0.1839 0.1676 1.0
H H13 4 0.2471 0.5272 0.9529 1.0
H H14 4 0.2816 0.7112 0.0865 1.0
H H15 4 0.2938 0.7210 0.2701 1.0
H H16 4 0.3095 0.1040 0.7792 1.0
H H17 4 0.3099 0.6559 0.3474 1.0
H H18 4 0.3302 0.1692 0.3901 1.0
H H19 4 0.3509 0.5494 0.5166 1.0
H H20 4 0.3668 0.0066 0.3385 1.0
H H21 4 0.4165 0.1226 0.2019 1.0
H H22 4 0.4201 0.2123 0.8333 1.0
H H23 4 0.4429 0.2001 0.6169 1.0
H H24 4 0.4743 0.0063 0.1285 1.0
H H25 4 0.4788 0.0797 0.6954 1.0
C C26 4 0.0313 0.7354 0.6636 1.0
C C27 4 0.0322 0.2213 0.0408 1.0
C C28 4 0.0411 0.6118 0.9837 1.0
C C29 4 0.0551 0.6801 0.1236 1.0
C C30 4 0.0559 0.5984 0.7234 1.0
C C31 4 0.0629 0.1407 0.0461 1.0
C C32 4 0.0638 0.0892 0.7702 1.0
C C33 4 0.0766 0.1442 0.4005 1.0
C C34 4 0.0927 0.2247 0.8322 1.0
C C35 4 0.0951 0.7395 0.4862 1.0
C C36 4 0.1061 0.6718 0.6894 1.0
C C37 4 0.1161 0.6791 0.0341 1.0
C C38 4 0.1188 0.2065 0.5498 1.0
C C39 4 0.1446 0.1517 0.7990 1.0
C C40 4 0.1523 0.6388 0.2730 1.0
C C41 4 0.1609 0.2087 0.3670 1.0
C C42 4 0.1819 0.1061 0.0686 1.0
C C43 4 0.2208 0.0364 0.0259 1.0
C C44 4 0.2358 0.5970 0.1336 1.0
C C45 4 0.2472 0.6607 0.0598 1.0
C C46 4 0.2575 0.1374 0.1363 1.0
C C47 4 0.2708 0.1503 0.8008 1.0
C C48 4 0.2821 0.6635 0.2865 1.0
C C49 4 0.2834 0.2128 0.3677 1.0
C C50 4 0.3088 0.5628 0.9388 1.0
C C51 4 0.3265 0.6352 0.9867 1.0
C C52 4 0.3281 0.5021 0.5467 1.0
C C53 4 0.3370 0.2152 0.8335 1.0
C C54 4 0.3663 0.1003 0.1574 1.0
C C55 4 0.3809 0.5420 0.8704 1.0
C C56 4 0.4010 0.0311 0.1134 1.0
C C57 4 0.4208 0.6845 0.9633 1.0
C C58 4 0.4727 0.5936 0.8503 1.0
C C59 4 0.4943 0.6652 0.8965 1.0
S S60 4 0.3597 0.5946 0.2150 1.0
N N61 4 0.0827 0.1327 0.4972 1.0
N N62 4 0.1271 0.6211 0.1788 1.0
O O63 4 0.0913 0.0664 0.3608 1.0
O O64 4 0.1765 0.6919 0.4727 1.0
F F65 4 0.1504 0.0056 0.9596 1.0
F F66 4 0.4430 0.7439 0.5086 1.0
]
|
[0.268,0.239,0.088,0.254,0.233,0.247,0.243,0.166,0.268,0.288,0.204,0.215,0.26,0.371,0.356,0.129,0.171,0.165,0.212,0.453,1.0,0.848,0.789,0.788,0.603,0.535,0.443,0.439,0.422,0.408,0.38,0.38,0.378,0.376,0.355,0.353,0.295,0.278,0.272,0.271]
|
COD
|
2243151
|
C22H15Cl2NOS
|
data_[H60C88S4N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0373]
_cell_length_b [16.6798]
_cell_length_c [12.5110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C22SNCl2O]
_chemical_formula_sum '[H60 C88 S4 N4 Cl8 O4]'
_cell_volume [1875.6432]
_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 0.0190 0.6979 0.5242 1.0
H H1 4 0.0270 0.6305 0.8729 1.0
H H2 4 0.1260 0.6646 0.7125 1.0
H H3 4 0.1300 0.6698 0.3694 1.0
H H4 4 0.1520 0.5194 0.6845 1.0
H H5 4 0.1650 0.6497 0.0383 1.0
H H6 4 0.2413 0.0621 0.4526 1.0
H H7 4 0.2472 0.0817 0.8553 1.0
H H8 4 0.3717 0.2229 0.5550 1.0
H H9 4 0.3717 0.7201 0.7207 1.0
H H10 4 0.4070 0.7057 0.0487 1.0
H H11 4 0.4187 0.5323 0.9058 1.0
H H12 4 0.4210 0.0001 0.7220 1.0
H H13 4 0.4342 0.1915 0.0694 1.0
H H14 4 0.4345 0.6230 0.3079 1.0
C C15 4 0.0020 0.0722 0.1713 1.0
C C16 4 0.0192 0.1562 0.0191 1.0
C C17 4 0.0478 0.6377 0.3892 1.0
C C18 4 0.1176 0.0249 0.1427 1.0
C C19 4 0.1240 0.6526 0.8760 1.0
C C20 4 0.1361 0.1104 0.9857 1.0
C C21 4 0.1820 0.0442 0.0507 1.0
C C22 4 0.1850 0.6730 0.7829 1.0
C C23 4 0.2059 0.1267 0.8877 1.0
C C24 4 0.2059 0.6648 0.9743 1.0
C C25 4 0.2230 0.1969 0.8373 1.0
C C26 4 0.2923 0.1462 0.3422 1.0
C C27 4 0.2973 0.1943 0.7357 1.0
C C28 4 0.3071 0.0731 0.3967 1.0
C C29 4 0.3274 0.7055 0.7874 1.0
C C30 4 0.3476 0.6976 0.9794 1.0
C C31 4 0.3851 0.1653 0.2630 1.0
C C32 4 0.4100 0.7188 0.8859 1.0
C C33 4 0.4126 0.0178 0.3714 1.0
C C34 4 0.4351 0.2454 0.1029 1.0
C C35 4 0.4922 0.5372 0.2047 1.0
C C36 4 0.4957 0.1105 0.2424 1.0
S S37 4 0.1510 0.2111 0.3753 1.0
N N38 4 0.3667 0.2378 0.2036 1.0
Cl Cl39 4 0.0838 0.5464 0.2155 1.0
Cl Cl40 4 0.3272 0.5160 0.5178 1.0
O O41 4 0.2968 0.1326 0.6826 1.0
]
|
[0.309,0.291,0.234,0.269,0.298,0.375,0.324,0.194,0.313,0.161,0.61,0.369,0.41,0.73,0.227,0.549,0.502,0.245,0.494,0.413,1.0,0.534,0.479,0.431,0.386,0.385,0.383,0.376,0.368,0.306,0.297,0.275,0.262,0.252,0.251,0.239,0.237,0.228,0.221,0.207]
|
COD
|
2234438
|
C13H12O2
|
data_[H48C52O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6540]
_cell_length_b [6.9670]
_cell_length_c [20.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13O2]
_chemical_formula_sum '[H48 C52 O8]'
_cell_volume [1091.4167]
_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 0.0883 0.6385 0.6634 1.0
H H1 4 0.0979 0.6049 0.7753 1.0
H H2 4 0.1145 0.1558 0.5615 1.0
H H3 4 0.2281 0.6788 0.9264 1.0
H H4 4 0.2464 0.1477 0.3284 1.0
H H5 4 0.2764 0.6661 0.0917 1.0
H H6 4 0.3434 0.6731 0.3934 1.0
H H7 4 0.3727 0.1575 0.6585 1.0
H H8 4 0.3861 0.1315 0.7703 1.0
H H9 4 0.4265 0.7080 0.9540 1.0
H H10 4 0.4326 0.7029 0.6215 1.0
H H11 4 0.4441 0.6879 0.0558 1.0
C C12 4 0.1397 0.2384 0.9709 1.0
C C13 4 0.1478 0.5353 0.6846 1.0
C C14 4 0.1532 0.2375 0.0402 1.0
C C15 4 0.1541 0.5154 0.7516 1.0
C C16 4 0.2207 0.0862 0.0764 1.0
C C17 4 0.2300 0.0984 0.1490 1.0
C C18 4 0.2425 0.1353 0.2833 1.0
C C19 4 0.2706 0.5760 0.4785 1.0
C C20 4 0.2838 0.5790 0.5443 1.0
C C21 4 0.3180 0.2493 0.6817 1.0
C C22 4 0.3217 0.7292 0.4341 1.0
C C23 4 0.3249 0.2329 0.7487 1.0
C C24 4 0.3667 0.7471 0.5817 1.0
O O25 4 0.0821 0.1353 0.4339 1.0
O O26 4 0.2011 0.0775 0.9427 1.0
]
|
[0.284,0.333,0.319,0.144,0.389,0.333,0.313,0.29,0.491,0.192,0.202,0.192,0.239,0.345,0.202,0.171,0.486,0.513,0.652,0.222,1.0,0.645,0.542,0.273,0.272,0.221,0.214,0.193,0.191,0.191,0.179,0.179,0.17,0.161,0.141,0.137,0.133,0.104,0.095,0.093]
|
COD
|
2013106
|
La5O17Ti5
|
data_[La20Ti20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8580]
_cell_length_b [5.5281]
_cell_length_c [31.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La5Ti5O17]
_chemical_formula_sum '[La20 Ti20 O68]'
_cell_volume [1355.4675]
_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
[
La La0 4 0.1438 0.0857 0.2847 1.0
La La1 4 0.2069 0.5017 0.4129 1.0
La La2 4 0.2517 0.0005 0.5027 1.0
La La3 4 0.2969 0.5042 0.5928 1.0
La La4 4 0.3551 0.5477 0.2053 1.0
Ti Ti5 4 0.0473 0.5070 0.0927 1.0
Ti Ti6 4 0.0870 0.0359 0.1775 1.0
Ti Ti7 4 0.4097 0.5394 0.3213 1.0
Ti Ti8 4 0.4547 0.0057 0.4068 1.0
Ti Ti9 2 0.0000 0.0000 0.0000 1.0
Ti Ti10 2 0.5000 0.0000 0.0000 1.0
O O11 4 0.0135 0.7205 0.9625 1.0
O O12 4 0.0445 0.7252 0.5500 1.0
O O13 4 0.0476 0.1963 0.1209 1.0
O O14 4 0.0914 0.2008 0.7123 1.0
O O15 4 0.1136 0.7135 0.1370 1.0
O O16 4 0.1230 0.6847 0.7217 1.0
O O17 4 0.1650 0.0361 0.8305 1.0
O O18 4 0.2056 0.0414 0.4104 1.0
O O19 4 0.2501 0.0512 0.0010 1.0
O O20 4 0.2904 0.0568 0.5815 1.0
O O21 4 0.3366 0.0700 0.1723 1.0
O O22 4 0.3792 0.6894 0.7910 1.0
O O23 4 0.3987 0.1776 0.7752 1.0
O O24 4 0.4275 0.6943 0.3792 1.0
O O25 4 0.4492 0.7190 0.9628 1.0
O O26 4 0.4760 0.2083 0.3618 1.0
O O27 4 0.4940 0.2235 0.9496 1.0
]
|
[0.937,0.903,0.797,0.94,0.588,0.883,0.865,0.422,0.969,0.831,0.648,0.763,0.87,0.676,0.958,0.903,0.879,0.806,0.683,0.901,1.0,0.835,0.65,0.596,0.515,0.475,0.442,0.434,0.372,0.368,0.368,0.367,0.353,0.339,0.316,0.31,0.31,0.307,0.304,0.289]
|
COD
|
2203878
|
C15H12N2
|
data_[H96C120N16]
loop_
_atom_type_symbol
_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 [13.3716]
_cell_length_b [13.0984]
_cell_length_c [16.0637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15N2]
_chemical_formula_sum '[H96 C120 N16]'
_cell_volume [2412.5745]
_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 0.0130 0.7280 0.0880 1.0
H H1 4 0.0150 0.1490 0.0280 1.0
H H2 4 0.0151 0.0140 0.7101 1.0
H H3 4 0.0270 0.5420 0.6700 1.0
H H4 4 0.0639 0.0641 0.4678 1.0
H H5 4 0.1120 0.5010 0.4940 1.0
H H6 4 0.1130 0.1860 0.1930 1.0
H H7 4 0.1645 0.6980 0.8825 1.0
H H8 4 0.1916 0.1500 0.4106 1.0
H H9 4 0.1990 0.1540 0.7460 1.0
H H10 4 0.2300 0.5470 0.0460 1.0
H H11 4 0.2520 0.1830 0.9610 1.0
H H12 4 0.2600 0.7090 0.7929 1.0
H H13 4 0.2820 0.5790 0.5270 1.0
H H14 4 0.3006 0.7080 0.1226 1.0
H H15 4 0.3230 0.0840 0.2260 1.0
H H16 4 0.3242 0.6100 0.4032 1.0
H H17 4 0.4250 0.1800 0.7510 1.0
H H18 4 0.4360 0.0190 0.8360 1.0
H H19 4 0.4370 0.1040 0.1550 1.0
H H20 4 0.4370 0.1260 0.9860 1.0
H H21 4 0.4430 0.7420 0.5280 1.0
H H22 4 0.4620 0.6960 0.8210 1.0
H H23 4 0.4991 0.5850 0.0681 1.0
C C24 4 0.0322 0.2133 0.4830 1.0
C C25 4 0.0456 0.2144 0.0490 1.0
C C26 4 0.0474 0.0128 0.8479 1.0
C C27 4 0.0700 0.5067 0.2750 1.0
C C28 4 0.0774 0.1171 0.5139 1.0
C C29 4 0.1078 0.2364 0.1473 1.0
C C30 4 0.1266 0.5138 0.4421 1.0
C C31 4 0.1392 0.0928 0.6120 1.0
C C32 4 0.1549 0.1681 0.6785 1.0
C C33 4 0.1744 0.5519 0.2958 1.0
C C34 4 0.1864 0.5108 0.1442 1.0
C C35 4 0.2030 0.5708 0.2200 1.0
C C36 4 0.2119 0.6447 0.8767 1.0
C C37 4 0.2282 0.5618 0.4633 1.0
C C38 4 0.2520 0.5801 0.3908 1.0
C C39 4 0.2666 0.1729 0.4249 1.0
C C40 4 0.2682 0.6553 0.1436 1.0
C C41 4 0.2973 0.5031 0.8852 1.0
C C42 4 0.3024 0.2272 0.9519 1.0
C C43 4 0.3179 0.5673 0.8281 1.0
C C44 4 0.3378 0.1027 0.4160 1.0
C C45 4 0.3785 0.0334 0.2301 1.0
C C46 4 0.3849 0.5558 0.7794 1.0
C C47 4 0.4095 0.1962 0.9693 1.0
C C48 4 0.4468 0.1352 0.4358 1.0
C C49 4 0.4472 0.0446 0.1890 1.0
C C50 4 0.4591 0.6329 0.7846 1.0
C C51 4 0.4752 0.1209 0.7589 1.0
C C52 4 0.4810 0.0329 0.8058 1.0
C C53 4 0.4812 0.2353 0.4610 1.0
N N54 4 0.2284 0.5670 0.0961 1.0
N N55 4 0.2297 0.5530 0.9154 1.0
N N56 4 0.2551 0.6617 0.2190 1.0
N N57 4 0.2626 0.6574 0.8244 1.0
]
|
[0.208,0.341,0.28,0.265,0.228,0.218,0.194,0.383,0.228,0.157,0.247,0.426,0.421,0.15,0.237,0.324,0.208,0.44,0.463,0.123,1.0,0.957,0.751,0.696,0.688,0.68,0.661,0.643,0.617,0.571,0.522,0.465,0.45,0.415,0.386,0.381,0.359,0.323,0.27,0.253]
|
COD
|
1544243
|
C20H10Cl3N5O
|
data_[H80C160N40Cl24O8]
loop_
_atom_type_symbol
_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 [19.5521]
_cell_length_b [15.1072]
_cell_length_c [15.5543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C20N5Cl3O]
_chemical_formula_sum '[H80 C160 N40 Cl24 O8]'
_cell_volume [3714.2512]
_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 0.0091 0.2884 0.0783 1.0
H H1 8 0.0353 0.4149 0.9046 1.0
H H2 8 0.0442 0.1782 0.3469 1.0
H H3 8 0.0994 0.1157 0.5131 1.0
H H4 8 0.1029 0.0222 0.8545 1.0
H H5 8 0.1064 0.3752 0.2231 1.0
H H6 8 0.1082 0.2705 0.9572 1.0
H H7 8 0.1405 0.4946 0.0521 1.0
H H8 8 0.1673 0.4090 0.4225 1.0
H H9 8 0.2401 0.0722 0.6251 1.0
C C10 8 0.0024 0.3491 0.4196 1.0
C C11 8 0.0270 0.5235 0.4077 1.0
C C12 8 0.0555 0.4020 0.1661 1.0
C C13 8 0.0772 0.3870 0.5017 1.0
C C14 8 0.0900 0.4769 0.4964 1.0
C C15 8 0.1007 0.1426 0.9123 1.0
C C16 8 0.1019 0.1610 0.3928 1.0
C C17 8 0.1129 0.0837 0.8545 1.0
C C18 8 0.1165 0.2315 0.9161 1.0
C C19 8 0.1350 0.1239 0.4908 1.0
C C20 8 0.1402 0.1172 0.7964 1.0
C C21 8 0.1416 0.3326 0.5938 1.0
C C22 8 0.1449 0.2631 0.8583 1.0
C C23 8 0.1551 0.2065 0.7958 1.0
C C24 8 0.1568 0.1723 0.3636 1.0
C C25 8 0.2123 0.2130 0.2867 1.0
C C26 8 0.2198 0.9020 0.0583 1.0
C C27 8 0.2249 0.3914 0.4688 1.0
C C28 8 0.2328 0.2591 0.2215 1.0
C C29 8 0.2419 0.1464 0.4322 1.0
N N30 8 0.0447 0.4873 0.1738 1.0
N N31 8 0.1203 0.2917 0.6472 1.0
N N32 8 0.1395 0.2131 0.2726 1.0
N N33 8 0.1822 0.2425 0.7350 1.0
N N34 8 0.2230 0.3281 0.6206 1.0
Cl Cl35 8 0.0675 0.1021 0.9868 1.0
Cl Cl36 8 0.1580 0.0430 0.7267 1.0
Cl Cl37 8 0.1715 0.3731 0.8680 1.0
O O38 8 0.1817 0.2990 0.1400 1.0
]
|
[0.292,0.456,0.51,0.373,0.304,0.668,0.372,0.404,0.306,0.43,0.51,0.513,0.422,0.43,0.401,0.738,0.332,0.512,0.325,0.556,1.0,0.851,0.796,0.779,0.683,0.646,0.588,0.508,0.502,0.485,0.483,0.452,0.438,0.41,0.381,0.364,0.285,0.283,0.259,0.258]
|
COD
|
2200290
|
C18H20N2O6
|
data_[H80C72N8O24]
loop_
_atom_type_symbol
_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 [9.0770]
_cell_length_b [11.0650]
_cell_length_c [17.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C9NO3]
_chemical_formula_sum '[H80 C72 N8 O24]'
_cell_volume [1718.0754]
_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 0.7060 0.8353 1.0
H H1 4 0.0370 0.9230 0.8791 1.0
H H2 4 0.0430 0.8550 0.3544 1.0
H H3 4 0.0470 0.3168 0.0683 1.0
H H4 4 0.0510 0.9204 0.6425 1.0
H H5 4 0.0760 0.2480 0.8053 1.0
H H6 4 0.0800 0.1852 0.3904 1.0
H H7 4 0.0950 0.3630 0.5975 1.0
H H8 4 0.1060 0.7930 0.7831 1.0
H H9 4 0.1400 0.2421 0.2059 1.0
H H10 4 0.1460 0.6460 0.5888 1.0
H H11 4 0.1470 0.6681 0.0488 1.0
H H12 4 0.1632 0.0611 0.3878 1.0
H H13 4 0.1720 0.1640 0.1314 1.0
H H14 4 0.1850 0.9550 0.2527 1.0
H H15 4 0.1940 0.9880 0.5440 1.0
H H16 4 0.2000 0.4057 0.4467 1.0
H H17 4 0.2200 0.4688 0.3027 1.0
H H18 4 0.2209 0.1652 0.4419 1.0
H H19 4 0.2240 0.7496 0.4157 1.0
C C20 4 0.0025 0.7877 0.3864 1.0
C C21 4 0.0065 0.6076 0.3091 1.0
C C22 4 0.0084 0.9636 0.6035 1.0
C C23 4 0.0087 0.7798 0.8084 1.0
C C24 4 0.0348 0.3856 0.6406 1.0
C C25 4 0.0396 0.0813 0.4863 1.0
C C26 4 0.0915 0.6427 0.4868 1.0
C C27 4 0.0951 0.2048 0.1622 1.0
C C28 4 0.0956 0.0069 0.5435 1.0
C C29 4 0.1090 0.6120 0.0095 1.0
C C30 4 0.1108 0.2772 0.7558 1.0
C C31 4 0.1198 0.4668 0.6944 1.0
C C32 4 0.1328 0.7058 0.4102 1.0
C C33 4 0.1345 0.1274 0.4207 1.0
C C34 4 0.1399 0.4936 0.8923 1.0
C C35 4 0.1967 0.5693 0.9494 1.0
C C36 4 0.2380 0.4583 0.8238 1.0
C C37 4 0.2383 0.1967 0.7305 1.0
N N38 4 0.1389 0.6194 0.3454 1.0
N N39 4 0.1547 0.4041 0.7594 1.0
O O40 4 0.0035 0.0675 0.0094 1.0
O O41 4 0.0205 0.0290 0.2390 1.0
O O42 4 0.1529 0.5733 0.6833 1.0
O O43 4 0.1677 0.7720 0.1855 1.0
O O44 4 0.1678 0.6835 0.5465 1.0
O O45 4 0.2303 0.0885 0.7629 1.0
]
|
[0.272,0.223,0.397,0.272,0.209,0.223,0.32,0.442,0.356,0.239,0.231,0.14,0.239,0.288,0.322,0.187,0.407,0.322,0.379,0.242,1.0,0.967,0.94,0.939,0.936,0.908,0.885,0.879,0.836,0.795,0.786,0.768,0.725,0.675,0.661,0.644,0.643,0.635,0.631,0.63]
|
COD
|
2242015
|
C27H20O3S2
|
data_[H80C108S8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1263]
_cell_length_b [11.8009]
_cell_length_c [16.0657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C27S2O3]
_chemical_formula_sum '[H80 C108 S8 O12]'
_cell_volume [2262.8221]
_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 0.0365 0.5554 0.1159 0.368
H H1 4 0.0376 0.6191 0.1000 0.632
H H2 4 0.0381 0.5235 0.8174 0.632
H H3 4 0.0705 0.7031 0.4555 1.0
H H4 4 0.0732 0.1968 0.9171 0.632
H H5 4 0.0785 0.6781 0.9134 1.0
H H6 4 0.0913 0.6771 0.3204 1.0
H H7 4 0.0996 0.5234 0.8049 0.368
H H8 4 0.1060 0.6204 0.6662 0.528
H H9 4 0.1191 0.0486 0.0697 0.528
H H10 4 0.1375 0.6419 0.6746 0.472
H H11 4 0.1431 0.2226 0.6918 1.0
H H12 4 0.1493 0.1276 0.5681 1.0
H H13 4 0.1825 0.7277 0.9744 1.0
H H14 4 0.1985 0.7458 0.8343 1.0
H H15 4 0.2639 0.1020 0.2868 0.368
H H16 4 0.2703 0.5143 0.0612 1.0
H H17 4 0.2870 0.7091 0.6888 0.528
H H18 4 0.3217 0.7169 0.6766 0.472
H H19 4 0.3924 0.0169 0.8047 1.0
H H20 4 0.3935 0.5689 0.1775 1.0
H H21 4 0.4024 0.1501 0.1544 1.0
H H22 4 0.4034 0.5934 0.8941 1.0
H H23 4 0.4179 0.5924 0.5791 0.472
H H24 4 0.4686 0.6143 0.0371 1.0
H H25 4 0.4687 0.7112 0.7994 1.0
C C26 4 0.0270 0.0912 0.3722 0.368
C C27 4 0.0276 0.1299 0.3781 0.632
C C28 4 0.0705 0.0467 0.3322 0.632
C C29 4 0.0925 0.2382 0.3903 0.632
C C30 4 0.1072 0.0500 0.3272 0.368
C C31 4 0.1187 0.7461 0.9320 1.0
C C32 4 0.1558 0.7004 0.3615 1.0
C C33 4 0.1677 0.5985 0.6430 0.528
C C34 4 0.1754 0.5013 0.3822 1.0
C C35 4 0.1776 0.5023 0.5856 0.528
C C36 4 0.1870 0.2232 0.3538 1.0
C C37 4 0.1870 0.6091 0.6435 0.472
C C38 4 0.1938 0.1637 0.6903 1.0
C C39 4 0.1984 0.1067 0.6170 1.0
C C40 4 0.2050 0.1210 0.3144 0.368
C C41 4 0.2556 0.0911 0.9157 1.0
C C42 4 0.2693 0.1300 0.7647 1.0
C C43 4 0.2704 0.0222 0.6125 1.0
C C44 4 0.2705 0.6467 0.6535 0.528
C C45 4 0.2726 0.1828 0.8524 1.0
C C46 4 0.2772 0.0081 0.0570 1.0
C C47 4 0.2913 0.6540 0.6462 0.472
C C48 4 0.3052 0.0938 0.9972 1.0
C C49 4 0.3427 0.0411 0.7572 1.0
C C50 4 0.3431 0.5107 0.1815 1.0
C C51 4 0.3461 0.5804 0.5903 0.472
C C52 4 0.3853 0.2446 0.8805 1.0
C C53 4 0.3862 0.1836 0.0293 1.0
C C54 4 0.4255 0.2440 0.4722 1.0
C C55 4 0.4275 0.1974 0.1154 1.0
C C56 4 0.4560 0.6491 0.9134 1.0
C C57 4 0.4950 0.7196 0.8570 1.0
C C58 4 0.4953 0.6615 0.9987 1.0
S S59 4 0.0761 0.2245 0.4001 0.368
S S60 4 0.1484 0.0068 0.0827 0.472
S S61 4 0.1943 0.0957 0.3072 0.632
S S62 4 0.3692 0.5925 0.6018 0.528
O O63 4 0.0797 0.0142 0.8514 1.0
O O64 4 0.2252 0.6019 0.3892 1.0
O O65 4 0.4343 0.2135 0.3286 1.0
]
|
[0.208,0.284,0.369,0.264,0.167,0.251,0.235,0.443,0.201,0.457,0.117,0.299,0.239,0.395,0.316,0.204,0.339,0.366,0.251,0.334,1.0,0.927,0.771,0.718,0.635,0.632,0.595,0.534,0.505,0.475,0.454,0.437,0.426,0.419,0.387,0.365,0.364,0.34,0.336,0.333]
|
COD
|
2233399
|
C57H82O3PRh
|
data_[P2H164Rh2C114O6]
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
Rh 2.2800 1.3500 0.7450
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 [11.1212]
_cell_length_b [12.5865]
_cell_length_c [20.0690]
_cell_angle_alpha [106.8910]
_cell_angle_beta [102.3440]
_cell_angle_gamma [94.4830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH82Rh(C19O)3]
_chemical_formula_sum '[P2 H164 Rh2 C114 O6]'
_cell_volume [2596.1274]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.3170 0.4594 0.1855 1.0
H H1 2 0.0039 0.0219 0.1425 1.0
H H2 2 0.0116 0.4616 0.6774 0.81
H H3 2 0.0129 0.5666 0.3345 0.19
H H4 2 0.0163 0.3424 0.4898 1.0
H H5 2 0.0174 0.2685 0.8050 1.0
H H6 2 0.0189 0.5176 0.8683 1.0
H H7 2 0.0213 0.5850 0.5630 1.0
H H8 2 0.0257 0.2879 0.0722 1.0
H H9 2 0.0313 0.8515 0.2549 1.0
H H10 2 0.0458 0.0219 0.2239 1.0
H H11 2 0.0458 0.0596 0.5745 0.19
H H12 2 0.0495 0.8192 0.9195 1.0
H H13 2 0.0782 0.3577 0.9203 1.0
H H14 2 0.0894 0.9171 0.4624 0.81
H H15 2 0.0951 0.1615 0.4466 1.0
H H16 2 0.0988 0.0021 0.8166 1.0
H H17 2 0.1040 0.7346 0.7429 1.0
H H18 2 0.1091 0.0617 0.6364 0.81
H H19 2 0.1096 0.8667 0.6802 1.0
H H20 2 0.1135 0.1836 0.7849 1.0
H H21 2 0.1145 0.1195 0.3669 1.0
H H22 2 0.1189 0.7498 0.9674 1.0
H H23 2 0.1196 0.8278 0.5985 1.0
H H24 2 0.1219 0.5035 0.8229 1.0
H H25 2 0.1222 0.4082 0.4675 1.0
H H26 2 0.1292 0.7660 0.1243 1.0
H H27 2 0.1367 0.8785 0.1025 1.0
H H28 2 0.1417 0.8828 0.4696 0.19
H H29 2 0.1578 0.3393 0.6869 0.81
H H30 2 0.1600 0.0623 0.9432 1.0
H H31 2 0.1611 0.0888 0.5738 0.81
H H32 2 0.1621 0.7526 0.6488 1.0
H H33 2 0.1632 0.5573 0.9085 1.0
H H34 2 0.1746 0.3758 0.7096 0.19
H H35 2 0.1850 0.6055 0.4020 0.81
H H36 2 0.1852 0.8844 0.1847 1.0
H H37 2 0.2009 0.1322 0.1335 1.0
H H38 2 0.2039 0.1889 0.6640 0.19
H H39 2 0.2044 0.2259 0.4260 1.0
H H40 2 0.2097 0.6014 0.4116 0.19
H H41 2 0.2115 0.9746 0.0205 1.0
H H42 2 0.2151 0.7957 0.8541 1.0
H H43 2 0.2175 0.4516 0.0305 1.0
H H44 2 0.2190 0.1639 0.6557 0.81
H H45 2 0.2238 0.6950 0.4876 0.19
H H46 2 0.2318 0.6511 0.2639 1.0
H H47 2 0.2355 0.7948 0.4719 0.81
H H48 2 0.2396 0.5633 0.6614 1.0
H H49 2 0.2436 0.6731 0.8159 1.0
H H50 2 0.2485 0.3554 0.3783 1.0
H H51 2 0.2781 0.7231 0.9017 1.0
H H52 2 0.2834 0.8301 0.3484 1.0
H H53 2 0.2836 0.7242 0.4281 0.19
H H54 2 0.2915 0.0113 0.4014 1.0
H H55 2 0.3045 0.3616 0.5814 1.0
H H56 2 0.3138 0.5132 0.5625 1.0
H H57 2 0.3169 0.0738 0.2971 1.0
H H58 2 0.3231 0.9879 0.9833 1.0
H H59 2 0.3254 0.0885 0.1647 1.0
H H60 2 0.3258 0.2194 0.1747 1.0
H H61 2 0.3437 0.6224 0.0557 1.0
H H62 2 0.3444 0.6472 0.5873 1.0
H H63 2 0.3467 0.1505 0.8233 1.0
H H64 2 0.3489 0.9598 0.0574 1.0
H H65 2 0.3497 0.6659 0.7029 1.0
H H66 2 0.3520 0.7507 0.0574 1.0
H H67 2 0.3600 0.3486 0.8198 1.0
H H68 2 0.3649 0.5186 0.4138 1.0
H H69 2 0.3678 0.2601 0.5993 1.0
H H70 2 0.3701 0.9746 0.6473 1.0
H H71 2 0.3762 0.1948 0.9092 1.0
H H72 2 0.3792 0.3849 0.9051 1.0
H H73 2 0.3903 0.0249 0.5852 1.0
H H74 2 0.3905 0.8937 0.5740 1.0
H H75 2 0.4039 0.9672 0.4450 1.0
H H76 2 0.4091 0.0984 0.4550 1.0
H H77 2 0.4208 0.1691 0.3566 1.0
H H78 2 0.4230 0.5468 0.7627 1.0
H H79 2 0.4367 0.3352 0.5100 1.0
H H80 2 0.4400 0.6717 0.0192 1.0
H H81 2 0.4424 0.3598 0.3779 1.0
H H82 2 0.4534 0.0944 0.2852 1.0
H H83 2 0.4592 0.6955 0.4332 1.0
H H84 2 0.4605 0.1125 0.8701 1.0
H H85 2 0.4700 0.3759 0.7144 1.0
H H86 2 0.4763 0.4395 0.8714 1.0
H H87 2 0.4773 0.0860 0.7591 1.0
H H88 2 0.4855 0.8831 0.8886 1.0
H H89 2 0.4915 0.2419 0.1142 1.0
H H90 2 0.4921 0.1514 0.0394 1.0
Rh Rh91 2 0.4076 0.4661 0.2947 1.0
C C92 2 0.0010 0.6424 0.3530 0.19
C C93 2 0.0079 0.1385 0.8489 1.0
C C94 2 0.0089 0.6153 0.3510 0.81
C C95 2 0.0097 0.3386 0.2105 1.0
C C96 2 0.0149 0.0129 0.8224 1.0
C C97 2 0.0204 0.7020 0.7361 1.0
C C98 2 0.0288 0.1894 0.7907 1.0
C C99 2 0.0302 0.2632 0.3860 1.0
C C100 2 0.0339 0.1355 0.5929 0.19
C C101 2 0.0375 0.3665 0.4509 1.0
C C102 2 0.0479 0.1996 0.6131 0.81
C C103 2 0.0548 0.7442 0.9241 1.0
C C104 2 0.0664 0.3031 0.3265 1.0
C C105 2 0.0689 0.8402 0.4340 0.81
C C106 2 0.0775 0.8303 0.4333 0.19
C C107 2 0.0780 0.3121 0.6547 0.81
C C108 2 0.0888 0.6684 0.8579 1.0
C C109 2 0.0949 0.7193 0.4062 0.19
C C110 2 0.0991 0.5511 0.8650 1.0
C C111 2 0.1022 0.8018 0.6375 1.0
C C112 2 0.1037 0.1993 0.9202 1.0
C C113 2 0.1104 0.3233 0.6732 0.19
C C114 2 0.1191 0.1855 0.4084 1.0
C C115 2 0.1224 0.3160 0.9472 1.0
C C116 2 0.1226 0.8462 0.1396 1.0
C C117 2 0.1257 0.6551 0.3981 0.81
C C118 2 0.1278 0.2123 0.6462 0.19
C C119 2 0.1341 0.3849 0.2239 1.0
C C120 2 0.1426 0.1217 0.6204 0.81
C C121 2 0.1557 0.7676 0.4397 0.81
C C122 2 0.1717 0.1420 0.9614 1.0
C C123 2 0.1887 0.3513 0.3357 1.0
C C124 2 0.2049 0.3718 0.0128 1.0
C C125 2 0.2132 0.6818 0.4359 0.19
C C126 2 0.2180 0.7197 0.8573 1.0
C C127 2 0.2279 0.3941 0.2854 1.0
C C128 2 0.2563 0.1948 0.0282 1.0
C C129 2 0.2690 0.3117 0.0529 1.0
C C130 2 0.2919 0.1432 0.1424 1.0
C C131 2 0.2928 0.7045 0.2599 1.0
C C132 2 0.3005 0.0009 0.0293 1.0
C C133 2 0.3231 0.8112 0.3099 1.0
C C134 2 0.3286 0.1267 0.0711 1.0
C C135 2 0.3305 0.5867 0.6716 1.0
C C136 2 0.3509 0.6759 0.2043 1.0
C C137 2 0.3649 0.5798 0.6008 1.0
C C138 2 0.3819 0.0226 0.4207 1.0
C C139 2 0.3837 0.3406 0.6035 1.0
C C140 2 0.3967 0.5153 0.7118 1.0
C C141 2 0.3998 0.6890 0.0593 1.0
C C142 2 0.4058 0.0942 0.3210 1.0
C C143 2 0.4105 0.8901 0.3042 1.0
C C144 2 0.4130 0.1743 0.8678 1.0
C C145 2 0.4137 0.9692 0.6091 1.0
C C146 2 0.4218 0.3709 0.8661 1.0
C C147 2 0.4232 0.4090 0.6825 1.0
C C148 2 0.4378 0.7529 0.1941 1.0
C C149 2 0.4469 0.0086 0.3586 1.0
C C150 2 0.4511 0.5255 0.4150 1.0
C C151 2 0.4643 0.8592 0.2458 1.0
C C152 2 0.4694 0.1625 0.0853 1.0
C C153 2 0.4796 0.3564 0.5616 1.0
C C154 2 0.4989 0.4281 0.3954 1.0
C C155 2 0.4998 0.7237 0.1308 1.0
O O156 2 0.1687 0.4263 0.1711 1.0
O O157 2 0.3227 0.5665 0.1563 1.0
O O158 2 0.3511 0.3696 0.1201 1.0
]
|
[0.178,0.193,0.177,0.217,0.244,0.406,0.295,0.204,0.218,0.157,0.221,0.409,0.082,0.094,0.27,0.201,0.252,0.452,0.258,0.212,1.0,0.89,0.887,0.717,0.711,0.708,0.703,0.687,0.685,0.666,0.634,0.557,0.553,0.501,0.495,0.48,0.468,0.467,0.458,0.43]
|
COD
|
2217013
|
C7H11N5S3Zn
|
data_[Zn4H44C28S12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8975]
_cell_length_b [11.0467]
_cell_length_c [7.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH11C7S3N5]
_chemical_formula_sum '[Zn4 H44 C28 S12 N20]'
_cell_volume [1364.4404]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0267 0.2500 0.9107 1.0
H H1 8 0.0697 0.0702 0.2063 1.0
H H2 8 0.0956 0.1412 0.3822 1.0
H H3 8 0.1833 0.1323 0.0534 1.0
H H4 8 0.2079 0.0682 0.2366 1.0
H H5 4 0.0077 0.2500 0.2430 1.0
H H6 4 0.2271 0.7500 0.6964 1.0
H H7 4 0.2285 0.2500 0.3670 1.0
C C8 8 0.0871 0.0210 0.7200 1.0
C C9 8 0.0968 0.1421 0.2496 1.0
C C10 8 0.1817 0.1387 0.1857 1.0
C C11 4 0.1538 0.7500 0.1416 1.0
S S12 8 0.1092 0.5964 0.5942 1.0
S S13 4 0.2479 0.7500 0.1884 1.0
N N14 8 0.0695 0.1044 0.8015 1.0
N N15 4 0.0549 0.2500 0.1831 1.0
N N16 4 0.0875 0.7500 0.1112 1.0
N N17 4 0.2239 0.2500 0.2443 1.0
]
|
[0.178,0.586,0.878,0.675,0.55,0.231,0.322,0.199,0.872,0.275,0.557,0.116,0.71,0.39,0.178,0.779,0.331,0.414,0.424,0.882,1.0,0.876,0.73,0.711,0.703,0.655,0.652,0.512,0.481,0.466,0.45,0.449,0.435,0.416,0.388,0.307,0.292,0.289,0.26,0.26]
|
COD
|
4120338
|
C40H64N2O
|
data_[H128C80N4O2]
loop_
_atom_type_symbol
_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 [10.7940]
_cell_length_b [11.8710]
_cell_length_c [14.7000]
_cell_angle_alpha [79.7450]
_cell_angle_beta [86.6490]
_cell_angle_gamma [78.0060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H64C40N2O]
_chemical_formula_sum '[H128 C80 N4 O2]'
_cell_volume [1812.5892]
_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 0.0073 0.3518 0.9397 1.0
H H1 2 0.0095 0.4349 0.6740 1.0
H H2 2 0.0184 0.3139 0.4746 1.0
H H3 2 0.0255 0.1061 0.8675 1.0
H H4 2 0.0273 0.7572 0.5955 1.0
H H5 2 0.0284 0.6844 0.7628 1.0
H H6 2 0.0316 0.4265 0.1941 1.0
H H7 2 0.0468 0.9829 0.2491 1.0
H H8 2 0.0491 0.5045 0.4250 1.0
H H9 2 0.0797 0.1489 0.7664 1.0
H H10 2 0.1024 0.5557 0.7520 1.0
H H11 2 0.1045 0.8752 0.6848 1.0
H H12 2 0.1072 0.1478 0.2944 1.0
H H13 2 0.1107 0.6337 0.5798 1.0
H H14 2 0.1179 0.6640 0.2172 1.0
H H15 2 0.1347 0.9750 0.4049 1.0
H H16 2 0.1350 0.0031 0.6549 1.0
H H17 2 0.1587 0.4539 0.9550 1.0
H H18 2 0.1601 0.5417 0.1814 1.0
H H19 2 0.1684 0.0538 0.8387 1.0
H H20 2 0.1703 0.4425 0.0644 1.0
H H21 2 0.1824 0.8973 0.1411 1.0
H H22 2 0.1835 0.0656 0.4558 1.0
H H23 2 0.1846 0.7065 0.0254 1.0
H H24 2 0.1865 0.6799 0.3725 1.0
H H25 2 0.2009 0.8556 0.9016 1.0
H H26 2 0.2084 0.2615 0.3952 1.0
H H27 2 0.2158 0.9112 0.7335 1.0
H H28 2 0.2261 0.2274 0.6315 1.0
H H29 2 0.2317 0.3789 0.5055 1.0
H H30 2 0.2339 0.2821 0.8775 1.0
H H31 2 0.2392 0.9680 0.0510 1.0
H H32 2 0.2409 0.5652 0.4450 1.0
H H33 2 0.2554 0.8873 0.2903 1.0
H H34 2 0.2636 0.9352 0.4609 1.0
H H35 2 0.2649 0.6109 0.2018 1.0
H H36 2 0.2700 0.4224 0.6486 1.0
H H37 2 0.2757 0.7562 0.5586 1.0
H H38 2 0.2778 0.1711 0.5421 1.0
H H39 2 0.2911 0.2488 0.0696 1.0
H H40 2 0.2944 0.4399 0.9990 1.0
H H41 2 0.2960 0.1582 0.9362 1.0
H H42 2 0.3147 0.6815 0.7139 1.0
H H43 2 0.3262 0.8552 0.1087 1.0
H H44 2 0.3270 0.6077 0.3586 1.0
H H45 2 0.3588 0.4844 0.5734 1.0
H H46 2 0.3653 0.6799 0.8596 1.0
H H47 2 0.3726 0.2623 0.9182 1.0
H H48 2 0.3744 0.1772 0.6188 1.0
H H49 2 0.3809 0.4269 0.1853 1.0
H H50 2 0.3844 0.1305 0.4012 1.0
H H51 2 0.3921 0.4813 0.8235 1.0
H H52 2 0.4022 0.8965 0.2855 1.0
H H53 2 0.4163 0.0662 0.0663 1.0
H H54 2 0.4176 0.3660 0.6406 1.0
H H55 2 0.4422 0.7451 0.4505 1.0
H H56 2 0.4500 0.1027 0.3050 1.0
H H57 2 0.4526 0.0856 0.1656 1.0
H H58 2 0.4607 0.0014 0.3937 1.0
H H59 2 0.4740 0.5839 0.2125 1.0
H H60 2 0.4803 0.6400 0.9298 1.0
H H61 2 0.4807 0.7473 0.8467 1.0
H H62 2 0.4926 0.9590 0.1367 1.0
H H63 2 0.4927 0.5655 0.1070 1.0
C C64 2 0.0010 0.2920 0.9911 1.0
C C65 2 0.0187 0.6068 0.7542 1.0
C C66 2 0.0187 0.8854 0.8596 1.0
C C67 2 0.0243 0.6791 0.5838 1.0
C C68 2 0.0368 0.9837 0.7807 1.0
C C69 2 0.0491 0.3829 0.3370 1.0
C C70 2 0.0584 0.5039 0.3577 1.0
C C71 2 0.0817 0.0820 0.8166 1.0
C C72 2 0.0975 0.1525 0.1207 1.0
C C73 2 0.1075 0.2415 0.0445 1.0
C C74 2 0.1129 0.7429 0.9888 1.0
C C75 2 0.1223 0.8313 0.9149 1.0
C C76 2 0.1316 0.9393 0.7068 1.0
C C77 2 0.1824 0.5918 0.2215 1.0
C C78 2 0.1889 0.5271 0.3223 1.0
C C79 2 0.1912 0.3178 0.3359 1.0
C C80 2 0.1963 0.1413 0.2697 1.0
C C81 2 0.2098 0.0003 0.4218 1.0
C C82 2 0.2117 0.4170 0.0084 1.0
C C83 2 0.2302 0.2843 0.0187 1.0
C C84 2 0.2404 0.6016 0.3797 1.0
C C85 2 0.2584 0.9234 0.1130 1.0
C C86 2 0.2841 0.0396 0.3340 1.0
C C87 2 0.2884 0.2430 0.9296 1.0
C C88 2 0.2964 0.2175 0.5865 1.0
C C89 2 0.3011 0.0005 0.1725 1.0
C C90 2 0.3137 0.3378 0.5351 1.0
C C91 2 0.3148 0.9415 0.2743 1.0
C C92 2 0.3426 0.4091 0.6058 1.0
C C93 2 0.3597 0.7226 0.5780 1.0
C C94 2 0.3835 0.6795 0.6705 1.0
C C95 2 0.3922 0.3705 0.3641 1.0
C C96 2 0.4057 0.0714 0.3609 1.0
C C97 2 0.4165 0.3306 0.4592 1.0
C C98 2 0.4270 0.0306 0.1316 1.0
C C99 2 0.4570 0.6710 0.8654 1.0
C C100 2 0.4592 0.7165 0.5141 1.0
C C101 2 0.4736 0.4133 0.1968 1.0
C C102 2 0.4841 0.4690 0.8292 1.0
C C103 2 0.4939 0.3666 0.2990 1.0
N N104 2 0.2029 0.1062 0.1808 1.0
N N105 2 0.2648 0.4063 0.3323 1.0
O O106 2 0.2303 0.2555 0.2592 1.0
]
|
[0.116,0.116,0.116,0.118,0.116,0.118,0.116,0.118,0.116,0.118,0.116,0.201,0.201,0.118,0.118,0.118,0.201,0.201,0.201,0.201,1.0,1.0,0.949,0.91,0.899,0.879,0.869,0.848,0.846,0.837,0.834,0.779,0.778,0.772,0.755,0.744,0.736,0.707,0.695,0.678]
|
COD
|
2015478
|
C15H15Cl2N3O2Pt
|
data_[H44Pt4C60N12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9085]
_cell_length_b [17.0822]
_cell_length_c [14.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11PtC15N3(ClO)2]
_chemical_formula_sum '[H44 Pt4 C60 N12 Cl8 O8]'
_cell_volume [1615.0102]
_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 0.0165 0.6702 0.7253 1.0
H H1 4 0.0209 0.1878 0.2011 1.0
H H2 4 0.0842 0.0622 0.2731 1.0
H H3 4 0.0925 0.7007 0.8941 1.0
H H4 4 0.1525 0.5656 0.8327 1.0
H H5 4 0.1805 0.1457 0.9324 1.0
H H6 4 0.2883 0.0843 0.5880 1.0
H H7 4 0.2977 0.7094 0.0601 1.0
H H8 4 0.3424 0.2182 0.6190 1.0
H H9 4 0.4118 0.5061 0.2165 1.0
H H10 4 0.4786 0.7392 0.2201 1.0
Pt Pt11 4 0.3312 0.5058 0.5618 1.0
C C12 4 0.0096 0.1177 0.7969 1.0
C C13 4 0.0317 0.0189 0.2311 1.0
C C14 4 0.0661 0.6835 0.3649 1.0
C C15 4 0.0716 0.5561 0.7666 1.0
C C16 4 0.0804 0.5309 0.3621 1.0
C C17 4 0.1251 0.1030 0.8898 1.0
C C18 4 0.1318 0.7492 0.4225 1.0
C C19 4 0.1321 0.6106 0.4073 1.0
C C20 4 0.2550 0.7447 0.5217 1.0
C C21 4 0.3108 0.6719 0.5607 1.0
C C22 4 0.3600 0.1022 0.6524 1.0
C C23 4 0.3917 0.1814 0.6706 1.0
C C24 4 0.4337 0.0483 0.7291 1.0
C C25 4 0.4363 0.6522 0.6629 1.0
C C26 4 0.4970 0.2066 0.7656 1.0
N N27 4 0.1663 0.0272 0.9257 1.0
N N28 4 0.2486 0.6074 0.5036 1.0
N N29 4 0.4663 0.5731 0.6810 1.0
Cl Cl30 4 0.1822 0.1926 0.3990 1.0
Cl Cl31 4 0.4236 0.1152 0.1329 1.0
O O32 4 0.0899 0.5648 0.0542 1.0
O O33 4 0.4674 0.5685 0.0411 1.0
]
|
[0.29,0.29,0.29,0.144,0.144,0.092,0.294,0.315,0.144,0.294,0.092,0.315,0.315,0.294,0.092,0.092,0.092,0.519,0.519,0.519,1.0,0.962,0.921,0.541,0.535,0.532,0.53,0.529,0.529,0.52,0.511,0.506,0.501,0.5,0.499,0.483,0.465,0.46,0.459,0.458]
|
COD
|
2208025
|
C16H11BrN2O2S
|
data_[H22C32S2Br2N4O4]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [8.2689]
_cell_length_b [8.9841]
_cell_length_c [11.8050]
_cell_angle_alpha [77.7220]
_cell_angle_beta [86.7030]
_cell_angle_gamma [64.7950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C16SBr(NO)2]
_chemical_formula_sum '[H22 C32 S2 Br2 N4 O4]'
_cell_volume [774.7892]
_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 0.0956 0.2143 0.0168 1.0
H H1 2 0.1012 0.3677 0.4499 1.0
H H2 2 0.1441 0.6892 0.3525 1.0
H H3 2 0.2417 0.6502 0.4727 1.0
H H4 2 0.2560 0.4281 0.2260 1.0
H H5 2 0.2763 0.2552 0.6195 1.0
H H6 2 0.3531 0.1689 0.9153 1.0
H H7 2 0.3888 0.7857 0.5918 1.0
H H8 2 0.4170 0.9720 0.6893 1.0
H H9 2 0.4348 0.7582 0.0266 1.0
H H10 2 0.4851 0.6248 0.8750 1.0
C C11 2 0.0129 0.0121 0.7957 1.0
C C12 2 0.0683 0.0112 0.2983 1.0
C C13 2 0.1396 0.1397 0.4193 1.0
C C14 2 0.1536 0.3225 0.1322 1.0
C C15 2 0.1575 0.2520 0.4777 1.0
C C16 2 0.1785 0.8874 0.3828 1.0
C C17 2 0.1802 0.2464 0.0389 1.0
C C18 2 0.2259 0.9655 0.4611 1.0
C C19 2 0.2333 0.7055 0.3918 1.0
C C20 2 0.2625 0.1834 0.5786 1.0
C C21 2 0.2769 0.3736 0.1644 1.0
C C22 2 0.3310 0.9011 0.5632 1.0
C C23 2 0.3337 0.2189 0.9792 1.0
C C24 2 0.3475 0.0127 0.6209 1.0
C C25 2 0.4302 0.3426 0.1038 1.0
C C26 2 0.4595 0.2645 0.0129 1.0
S S27 2 0.0344 0.6527 0.7851 1.0
Br Br28 2 0.4651 0.6056 0.3215 1.0
N N29 2 0.0376 0.1694 0.3189 1.0
N N30 2 0.0686 0.0477 0.8654 1.0
O O31 2 0.0758 0.5208 0.7247 1.0
O O32 2 0.1675 0.6611 0.8506 1.0
]
|
[0.331,0.231,0.26,0.31,0.225,0.15,0.364,0.57,0.294,0.244,0.273,0.235,0.409,0.382,0.325,0.443,0.35,0.347,0.216,0.221,1.0,0.946,0.92,0.88,0.854,0.576,0.542,0.452,0.45,0.387,0.386,0.378,0.327,0.326,0.324,0.301,0.258,0.256,0.253,0.251]
|
COD
|
2231370
|
C13H13N5S
|
data_[H26C26S2N10]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [7.5450]
_cell_length_b [7.8790]
_cell_length_c [11.9900]
_cell_angle_alpha [76.8490]
_cell_angle_beta [75.2110]
_cell_angle_gamma [81.3710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13SN5]
_chemical_formula_sum '[H26 C26 S2 N10]'
_cell_volume [667.8752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0156 0.9636 0.1809 1.0
H H1 2 0.0315 0.1012 0.3334 1.0
H H2 2 0.0713 0.3014 0.5301 1.0
H H3 2 0.0974 0.1119 0.9875 1.0
H H4 2 0.1330 0.3817 0.2849 1.0
H H5 2 0.2620 0.3875 0.4781 1.0
H H6 2 0.2624 0.1799 0.5219 1.0
H H7 2 0.2650 0.6054 0.1350 1.0
H H8 2 0.2670 0.4840 0.8844 1.0
H H9 2 0.3693 0.6334 0.6922 1.0
H H10 2 0.3894 0.8618 0.0138 1.0
H H11 2 0.4770 0.9051 0.6604 1.0
H H12 2 0.4863 0.0203 0.8243 1.0
C C13 2 0.0564 0.0771 0.1635 1.0
C C14 2 0.0665 0.1585 0.2535 1.0
C C15 2 0.1073 0.1658 0.0486 1.0
C C16 2 0.1275 0.3226 0.2252 1.0
C C17 2 0.1812 0.3996 0.1057 1.0
C C18 2 0.1994 0.2936 0.5364 1.0
C C19 2 0.2031 0.3116 0.6539 1.0
C C20 2 0.3015 0.7341 0.3489 1.0
C C21 2 0.3145 0.6538 0.9644 1.0
C C22 2 0.3721 0.6819 0.7573 1.0
C C23 2 0.3835 0.8168 0.9479 1.0
C C24 2 0.4365 0.8413 0.7382 1.0
C C25 2 0.4419 0.9094 0.8360 1.0
S S26 2 0.2924 0.7974 0.4717 1.0
N N27 2 0.1703 0.3245 0.0190 1.0
N N28 2 0.2039 0.3259 0.7464 1.0
N N29 2 0.2521 0.5615 0.0744 1.0
N N30 2 0.3055 0.6894 0.2620 1.0
N N31 2 0.3118 0.5921 0.8688 1.0
]
|
[0.643,0.902,0.544,0.35,0.542,0.584,0.648,0.416,0.846,0.494,0.894,0.527,0.577,0.544,0.714,0.431,0.419,0.616,0.382,0.597,1.0,0.591,0.589,0.587,0.547,0.519,0.506,0.477,0.432,0.426,0.419,0.418,0.418,0.394,0.364,0.35,0.35,0.343,0.339,0.33]
|
COD
|
2222961
|
C21H16ClCuN5O4S
|
data_[Cu4H64C84S4N20Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1510]
_cell_length_b [8.9518]
_cell_length_c [19.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C21SN5ClO4]
_chemical_formula_sum '[Cu4 H64 C84 S4 N20 Cl4 O16]'
_cell_volume [2229.5764]
_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 0.2830 0.5248 0.5854 1.0
H H1 4 0.0365 0.1616 0.4092 1.0
H H2 4 0.0374 0.0987 0.2484 1.0
H H3 4 0.0420 0.2133 0.5306 1.0
H H4 4 0.0424 0.2049 0.1400 1.0
H H5 4 0.0970 0.7473 0.2107 1.0
H H6 4 0.1007 0.0483 0.7764 1.0
H H7 4 0.2250 0.6206 0.7085 1.0
H H8 4 0.2310 0.0783 0.9067 1.0
H H9 4 0.3021 0.6441 0.1471 1.0
H H10 4 0.3494 0.2416 0.5375 1.0
H H11 4 0.3652 0.6945 0.4125 1.0
H H12 4 0.3722 0.0439 0.8700 1.0
H H13 4 0.3969 0.2247 0.3463 1.0
H H14 4 0.4209 0.0440 0.6911 1.0
H H15 4 0.4268 0.5050 0.8059 1.0
H H16 4 0.4918 0.1535 0.5381 1.0
C C17 4 0.0122 0.7471 0.0185 1.0
C C18 4 0.0126 0.6453 0.3689 1.0
C C19 4 0.0156 0.5828 0.3046 1.0
C C20 4 0.0157 0.7166 0.0909 1.0
C C21 4 0.0909 0.6708 0.5202 1.0
C C22 4 0.0910 0.6196 0.4464 1.0
C C23 4 0.0945 0.7339 0.6616 1.0
C C24 4 0.0976 0.0032 0.8191 1.0
C C25 4 0.1706 0.6553 0.6597 1.0
C C26 4 0.1745 0.0217 0.8972 1.0
C C27 4 0.2448 0.2379 0.6594 1.0
C C28 4 0.3643 0.6615 0.1498 1.0
C C29 4 0.4060 0.1964 0.0556 1.0
C C30 4 0.4246 0.6600 0.4148 1.0
C C31 4 0.4288 0.5186 0.3897 1.0
C C32 4 0.4346 0.5474 0.1753 1.0
C C33 4 0.4573 0.2074 0.3461 1.0
C C34 4 0.4705 0.6823 0.6308 1.0
C C35 4 0.4754 0.0706 0.3228 1.0
C C36 4 0.4828 0.5312 0.6062 1.0
C C37 4 0.4912 0.2495 0.5565 1.0
S S38 4 0.2121 0.0925 0.6902 1.0
N N39 4 0.1701 0.6262 0.5907 1.0
N N40 4 0.1728 0.5378 0.4610 1.0
N N41 4 0.2680 0.1571 0.1365 1.0
N N42 4 0.3811 0.7044 0.6288 1.0
N N43 4 0.4011 0.0585 0.0796 1.0
Cl Cl44 4 0.2443 0.5127 0.9022 1.0
O O45 4 0.1870 0.5219 0.9423 0.34
O O46 4 0.2143 0.6183 0.8404 0.34
O O47 4 0.2356 0.1359 0.3709 0.34
O O48 4 0.3518 0.5307 0.9598 0.34
O O49 4 0.1768 0.6330 0.8661 0.66
O O50 4 0.1951 0.1109 0.4087 0.66
O O51 4 0.2788 0.0206 0.3457 0.66
O O52 4 0.3286 0.5549 0.9777 0.66
]
|
[0.24,0.397,0.239,0.305,0.26,0.239,0.277,0.349,0.447,0.137,0.513,0.328,0.33,0.264,0.556,0.119,0.292,0.251,0.43,0.61,1.0,0.531,0.509,0.444,0.426,0.364,0.32,0.263,0.256,0.255,0.209,0.199,0.195,0.182,0.181,0.164,0.159,0.15,0.15,0.149]
|
COD
|
2233118
|
C28H18O10
|
data_[H72C112O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [21.5817]
_cell_length_b [11.2676]
_cell_length_c [9.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H9C14O5]
_chemical_formula_sum '[H72 C112 O40]'
_cell_volume [2310.7606]
_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 0.0064 0.0406 0.5537 1.0
H H1 4 0.0189 0.7688 0.0023 1.0
H H2 4 0.0531 0.2950 0.3082 1.0
H H3 4 0.0536 0.1653 0.1227 1.0
H H4 4 0.0665 0.6738 0.2248 1.0
H H5 4 0.0767 0.8007 0.4142 1.0
H H6 4 0.1037 0.4001 0.4749 1.0
H H7 4 0.1119 0.5529 0.0571 1.0
H H8 4 0.1130 0.5279 0.6641 1.0
H H9 4 0.1135 0.4217 0.8724 1.0
H H10 4 0.1475 0.9863 0.3267 1.0
H H11 4 0.1926 0.1929 0.9767 1.0
H H12 4 0.1990 0.2236 0.2444 1.0
H H13 4 0.2081 0.3020 0.4667 1.0
H H14 4 0.2140 0.6980 0.6061 1.0
H H15 4 0.2202 0.6080 0.3824 1.0
H H16 4 0.2241 0.5177 0.1646 1.0
H H17 4 0.2388 0.9218 0.2496 1.0
C C18 4 0.0654 0.3221 0.2200 1.0
C C19 4 0.0657 0.2437 0.1092 1.0
C C20 4 0.0724 0.1151 0.6051 1.0
C C21 4 0.0764 0.6432 0.3129 1.0
C C22 4 0.0819 0.8386 0.9287 1.0
C C23 4 0.0822 0.7195 0.4266 1.0
C C24 4 0.0825 0.4389 0.2056 1.0
C C25 4 0.0838 0.2812 0.9798 1.0
C C26 4 0.0853 0.5225 0.3286 1.0
C C27 4 0.0958 0.6761 0.5552 1.0
C C28 4 0.0984 0.4812 0.4611 1.0
C C29 4 0.1003 0.4744 0.0721 1.0
C C30 4 0.1010 0.3959 0.9610 1.0
C C31 4 0.1039 0.5575 0.5751 1.0
C C32 4 0.1330 0.1045 0.6821 1.0
C C33 4 0.1359 0.1571 0.8145 1.0
C C34 4 0.1465 0.8116 0.8805 1.0
C C35 4 0.1530 0.7629 0.7462 1.0
C C36 4 0.1862 0.0530 0.6252 1.0
C C37 4 0.1876 0.0020 0.4809 1.0
C C38 4 0.1908 0.1577 0.8882 1.0
C C39 4 0.1959 0.8782 0.1071 1.0
C C40 4 0.1991 0.8259 0.9624 1.0
C C41 4 0.2103 0.7302 0.6958 1.0
C C42 4 0.2378 0.2454 0.2786 1.0
C C43 4 0.2406 0.0534 0.7014 1.0
C C44 4 0.2428 0.1067 0.8322 1.0
C C45 4 0.2431 0.2924 0.4110 1.0
O O46 4 0.0380 0.0243 0.5978 1.0
O O47 4 0.0538 0.7493 0.9775 1.0
O O48 4 0.0585 0.2116 0.5561 1.0
O O49 4 0.0602 0.9384 0.9219 1.0
O O50 4 0.0814 0.2034 0.8652 1.0
O O51 4 0.0992 0.7559 0.6684 1.0
O O52 4 0.1414 0.0180 0.4031 1.0
O O53 4 0.1446 0.9066 0.1566 1.0
O O54 4 0.2352 0.9490 0.4416 1.0
O O55 4 0.2459 0.8930 0.1720 1.0
]
|
[0.647,0.267,0.267,0.539,0.208,0.208,0.182,0.287,0.287,0.42,0.444,0.444,0.276,0.276,0.34,0.34,0.297,0.297,0.353,0.328,1.0,0.313,0.308,0.29,0.236,0.234,0.186,0.172,0.171,0.171,0.164,0.163,0.162,0.155,0.118,0.118,0.106,0.104,0.101,0.095]
|
COD
|
2224290
|
C23H16Cl3N3O2
|
data_[H32C46N6Cl6O4]
loop_
_atom_type_symbol
_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 [8.8777]
_cell_length_b [10.7064]
_cell_length_c [11.9807]
_cell_angle_alpha [112.5318]
_cell_angle_beta [91.6382]
_cell_angle_gamma [97.4362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C23N3Cl3O2]
_chemical_formula_sum '[H32 C46 N6 Cl6 O4]'
_cell_volume [1039.1673]
_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 0.0070 0.3490 0.5830 1.0
H H1 2 0.0173 0.0709 0.2469 1.0
H H2 2 0.0792 0.6055 0.8957 1.0
H H3 2 0.1226 0.2996 0.7393 1.0
H H4 2 0.1612 0.4468 0.9654 1.0
H H5 2 0.1815 0.6754 0.5550 1.0
H H6 2 0.2070 0.1203 0.4012 1.0
H H7 2 0.2526 0.1564 0.1535 1.0
H H8 2 0.2923 0.7111 0.7755 1.0
H H9 2 0.3327 0.5197 0.1375 1.0
H H10 2 0.3481 0.9131 0.1687 1.0
H H11 2 0.3580 0.1499 0.5448 1.0
H H12 2 0.3619 0.8710 0.6269 1.0
H H13 2 0.4091 0.5382 0.4019 1.0
H H14 2 0.4928 0.6992 0.3052 1.0
H H15 2 0.4959 0.8825 0.8817 1.0
C C16 2 0.0291 0.0063 0.2819 1.0
C C17 2 0.0558 0.2149 0.7100 1.0
C C18 2 0.0570 0.8158 0.3852 1.0
C C19 2 0.0678 0.1204 0.7600 1.0
C C20 2 0.1406 0.0354 0.3736 1.0
C C21 2 0.1499 0.6349 0.9650 1.0
C C22 2 0.1584 0.9410 0.4281 1.0
C C23 2 0.1764 0.7434 0.5229 1.0
C C24 2 0.1985 0.5415 0.0069 1.0
C C25 2 0.2072 0.7720 0.0270 1.0
C C26 2 0.2724 0.9650 0.5250 1.0
C C27 2 0.2826 0.8607 0.5677 1.0
C C28 2 0.2900 0.4540 0.6173 1.0
C C29 2 0.3012 0.5847 0.1092 1.0
C C30 2 0.3100 0.3500 0.2816 1.0
C C31 2 0.3103 0.8184 0.1282 1.0
C C32 2 0.3357 0.2254 0.1967 1.0
C C33 2 0.3580 0.7234 0.1700 1.0
C C34 2 0.3942 0.6949 0.7615 1.0
C C35 2 0.4216 0.5688 0.6783 1.0
C C36 2 0.4291 0.4533 0.3442 1.0
C C37 2 0.4679 0.7655 0.2760 1.0
C C38 2 0.4848 0.2028 0.1756 1.0
N N39 2 0.0669 0.7217 0.4361 1.0
N N40 2 0.3644 0.0865 0.5738 1.0
N N41 2 0.4690 0.1101 0.6701 1.0
Cl Cl42 2 0.1227 0.3785 0.3084 1.0
Cl Cl43 2 0.1495 0.8907 0.9742 1.0
Cl Cl44 2 0.2063 0.1568 0.8778 1.0
O O45 2 0.1574 0.4868 0.6314 1.0
O O46 2 0.3206 0.3363 0.5615 1.0
]
|
[0.371,0.386,0.266,0.186,0.247,0.59,0.301,0.415,0.331,0.561,0.456,0.249,0.541,0.317,0.276,0.337,0.583,0.288,0.898,0.281,1.0,0.954,0.77,0.763,0.649,0.639,0.632,0.624,0.581,0.54,0.528,0.524,0.461,0.457,0.446,0.397,0.383,0.376,0.348,0.336]
|
COD
|
2211652
|
FeHO2
|
data_[Fe4H4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9510]
_cell_length_b [3.0178]
_cell_length_c [4.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe4 H4 O8]'
_cell_volume [138.0755]
_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 0.1463 0.7500 0.9511 1.0
H H1 4 0.0820 0.2500 0.3790 1.0
O O2 4 0.0530 0.2500 0.1987 1.0
O O3 4 0.1991 0.2500 0.7057 1.0
]
|
[0.198,0.844,0.762,0.408,0.935,0.447,0.395,0.795,0.966,0.401,0.943,0.906,0.731,0.445,0.501,0.535,0.682,0.564,0.435,0.716,1.0,0.633,0.551,0.545,0.442,0.297,0.245,0.244,0.212,0.208,0.177,0.176,0.168,0.165,0.129,0.111,0.097,0.094,0.083,0.08]
|
COD
|
2223663
|
C32H30N6O4Zn
|
data_[Zn2H60C64N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7020]
_cell_length_b [13.0520]
_cell_length_c [13.2930]
_cell_angle_alpha [109.1140]
_cell_angle_beta [109.4620]
_cell_angle_gamma [93.3020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH30C32(N3O2)2]
_chemical_formula_sum '[Zn2 H60 C64 N12 O8]'
_cell_volume [1473.1337]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0047 0.3871 0.6213 1.0
H H1 2 0.0040 0.9910 0.6028 1.0
H H2 2 0.0432 0.5772 0.6165 1.0
H H3 2 0.0545 0.2705 0.9122 1.0
H H4 2 0.0753 0.1343 0.1488 1.0
H H5 2 0.1020 0.4094 0.8301 1.0
H H6 2 0.1024 0.5833 0.8443 1.0
H H7 2 0.1104 0.8803 0.0208 1.0
H H8 2 0.1288 0.4476 0.0470 1.0
H H9 2 0.1437 0.9370 0.2961 1.0
H H10 2 0.1548 0.5213 0.5810 1.0
H H11 2 0.1812 0.1334 0.9450 1.0
H H12 2 0.2261 0.6670 0.7725 1.0
H H13 2 0.2288 0.4002 0.7933 1.0
H H14 2 0.2329 0.9217 0.7286 1.0
H H15 2 0.2703 0.5784 0.9025 1.0
H H16 2 0.3081 0.1553 0.6189 1.0
H H17 2 0.3148 0.1767 0.7994 1.0
H H18 2 0.3172 0.5723 0.7501 1.0
H H19 2 0.3190 0.2506 0.3726 1.0
H H20 2 0.3562 0.9137 0.0433 1.0
H H21 2 0.3623 0.8850 0.2866 1.0
H H22 2 0.3807 0.1741 0.1151 1.0
H H23 2 0.3943 0.5391 0.0701 1.0
H H24 2 0.4166 0.9367 0.8982 1.0
H H25 2 0.4349 0.9839 0.6709 1.0
H H26 2 0.4522 0.2837 0.5936 1.0
H H27 2 0.4527 0.3499 0.2528 1.0
H H28 2 0.4578 0.8011 0.6295 1.0
H H29 2 0.4636 0.3294 0.9549 1.0
H H30 2 0.4894 0.5154 0.4032 1.0
C C31 2 0.0009 0.1545 0.5060 1.0
C C32 2 0.0239 0.8797 0.8599 1.0
C C33 2 0.0588 0.8917 0.7714 1.0
C C34 2 0.0629 0.1303 0.3462 1.0
C C35 2 0.0734 0.2537 0.4182 1.0
C C36 2 0.1353 0.8884 0.9616 1.0
C C37 2 0.1354 0.2864 0.9804 1.0
C C38 2 0.1796 0.3926 0.0618 1.0
C C39 2 0.1855 0.5518 0.8304 1.0
C C40 2 0.2070 0.9131 0.7872 1.0
C C41 2 0.2089 0.5866 0.2636 1.0
C C42 2 0.2101 0.1006 0.3392 1.0
C C43 2 0.2103 0.2046 0.9999 1.0
C C44 2 0.2203 0.5878 0.7493 1.0
C C45 2 0.2238 0.9900 0.3114 1.0
C C46 2 0.2816 0.9088 0.9754 1.0
C C47 2 0.2992 0.4187 0.1657 1.0
C C48 2 0.3111 0.5615 0.4289 1.0
C C49 2 0.3172 0.9218 0.8887 1.0
C C50 2 0.3285 0.1772 0.3580 1.0
C C51 2 0.3292 0.2292 0.1016 1.0
C C52 2 0.3484 0.5354 0.2586 1.0
C C53 2 0.3546 0.9591 0.3062 1.0
C C54 2 0.3689 0.2163 0.6819 1.0
C C55 2 0.3722 0.2292 0.7893 1.0
C C56 2 0.3729 0.3350 0.1842 1.0
C C57 2 0.4527 0.6011 0.1331 1.0
C C58 2 0.4530 0.6143 0.2406 1.0
C C59 2 0.4554 0.2935 0.6669 1.0
C C60 2 0.4610 0.3203 0.8819 1.0
C C61 2 0.4618 0.1461 0.3553 1.0
C C62 2 0.4754 0.0372 0.3301 1.0
N N63 2 0.0141 0.0791 0.4140 1.0
N N64 2 0.0279 0.2595 0.5050 1.0
N N65 2 0.1098 0.5338 0.6320 1.0
N N66 2 0.1472 0.4306 0.7891 1.0
N N67 2 0.1898 0.5927 0.3621 1.0
N N68 2 0.4053 0.5330 0.3737 1.0
O O69 2 0.0303 0.8639 0.4187 1.0
O O70 2 0.1104 0.3307 0.3939 1.0
O O71 2 0.1300 0.6147 0.1876 1.0
O O72 2 0.3310 0.5620 0.5255 1.0
]
|
[0.269,0.209,0.188,0.249,0.203,0.225,0.287,0.234,0.327,0.263,0.161,0.186,0.153,0.484,0.321,0.336,0.299,0.366,0.218,0.437,1.0,0.885,0.876,0.744,0.74,0.685,0.654,0.585,0.548,0.539,0.518,0.482,0.474,0.464,0.454,0.448,0.438,0.438,0.412,0.395]
|
COD
|
2203221
|
C30H26Cl2N4Ni
|
data_[Ni4H104C120N16Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1464]
_cell_length_b [18.6955]
_cell_length_c [17.9864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH26C30(N2Cl)2]
_chemical_formula_sum '[Ni4 H104 C120 N16 Cl8]'
_cell_volume [2796.7788]
_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 0.4851 0.6598 0.7088 1.0
H H1 4 0.0026 0.1455 0.2437 1.0
H H2 4 0.0179 0.0380 0.4428 1.0
H H3 4 0.0260 0.0125 0.8520 1.0
H H4 4 0.0345 0.6913 0.0483 1.0
H H5 4 0.0614 0.1717 0.0192 1.0
H H6 4 0.0636 0.7213 0.9741 1.0
H H7 4 0.0676 0.0414 0.9421 1.0
H H8 4 0.0754 0.5776 0.9201 1.0
H H9 4 0.0834 0.6867 0.5651 1.0
H H10 4 0.0899 0.6485 0.7326 1.0
H H11 4 0.0930 0.2017 0.9458 1.0
H H12 4 0.1259 0.7325 0.2143 1.0
H H13 4 0.1297 0.5778 0.4458 0.6
H H14 4 0.1304 0.5774 0.4472 0.4
H H15 4 0.1613 0.1799 0.1773 1.0
H H16 4 0.1863 0.5993 0.1592 1.0
H H17 4 0.1996 0.1672 0.4099 1.0
H H18 4 0.2402 0.5603 0.4019 0.4
H H19 4 0.2427 0.5596 0.4026 0.6
H H20 4 0.2839 0.5312 0.4910 0.6
H H21 4 0.2857 0.5309 0.4903 0.4
H H22 4 0.3158 0.5479 0.2872 1.0
H H23 4 0.3420 0.0734 0.0766 1.0
H H24 4 0.3613 0.7366 0.3973 1.0
H H25 4 0.3767 0.5693 0.9733 1.0
H H26 4 0.3802 0.5879 0.8474 1.0
H H27 4 0.3989 0.7297 0.5322 1.0
H H28 4 0.4165 0.1077 0.4074 1.0
H H29 4 0.4886 0.6600 0.3451 1.0
C C30 4 0.0040 0.0523 0.6218 1.0
C C31 4 0.0094 0.2222 0.4993 1.0
C C32 4 0.0155 0.1936 0.2348 1.0
C C33 4 0.0212 0.2027 0.9724 1.0
C C34 4 0.0386 0.6827 0.7508 1.0
C C35 4 0.0391 0.5166 0.1078 1.0
C C36 4 0.0582 0.1611 0.7111 1.0
C C37 4 0.0597 0.7458 0.2396 1.0
C C38 4 0.0863 0.0850 0.6983 1.0
C C39 4 0.1101 0.0192 0.9065 1.0
C C40 4 0.1108 0.2144 0.1956 1.0
C C41 4 0.1311 0.2144 0.6836 1.0
C C42 4 0.1585 0.5535 0.1689 1.0
C C43 4 0.1984 0.5420 0.4390 1.0
C C44 4 0.2021 0.0465 0.7599 1.0
C C45 4 0.2255 0.1914 0.6388 1.0
C C46 4 0.2375 0.5221 0.2452 1.0
C C47 4 0.2802 0.1627 0.5345 1.0
C C48 4 0.2828 0.1514 0.4579 1.0
C C49 4 0.2905 0.0782 0.8405 1.0
C C50 4 0.3675 0.1014 0.9722 1.0
C C51 4 0.3925 0.1048 0.0547 1.0
C C52 4 0.4037 0.1406 0.6064 1.0
C C53 4 0.4112 0.1165 0.4568 1.0
C C54 4 0.4299 0.7021 0.4312 1.0
C C55 4 0.4436 0.1466 0.9398 1.0
C C56 4 0.4519 0.6985 0.5114 1.0
C C57 4 0.4633 0.5931 0.9703 1.0
C C58 4 0.4637 0.6040 0.8951 1.0
C C59 4 0.4930 0.1558 0.1002 1.0
N N60 4 0.1677 0.1943 0.5563 1.0
N N61 4 0.2693 0.0586 0.9076 1.0
N N62 4 0.3678 0.1600 0.6717 1.0
N N63 4 0.3950 0.1309 0.8575 1.0
Cl Cl64 4 0.3164 0.5673 0.6800 1.0
Cl Cl65 4 0.4150 0.7248 0.1849 1.0
]
|
[0.26,0.131,0.274,0.241,0.286,0.26,0.29,0.297,0.204,0.28,0.191,0.314,0.331,0.295,0.17,0.316,0.483,0.129,0.241,0.523,1.0,0.865,0.797,0.754,0.731,0.572,0.55,0.548,0.536,0.49,0.436,0.392,0.391,0.387,0.322,0.317,0.312,0.31,0.303,0.289]
|
COD
|
2241972
|
C16H10BrCl2NO
|
data_[H40C64Br4.0N4Cl8O4]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2155]
_cell_length_b [11.3645]
_cell_length_c [15.2936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C16BrNCl2O]
_chemical_formula_sum '[H40 C64 Br4.0 N4 Cl8 O4]'
_cell_volume [1540.6044]
_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 0.0044 0.0574 0.1994 1.0
H H1 4 0.0133 0.5914 0.8133 1.0
H H2 4 0.1115 0.1949 0.9292 1.0
H H3 4 0.1761 0.7474 0.3453 1.0
H H4 4 0.2270 0.2342 0.2839 0.61
H H5 4 0.2387 0.2375 0.7933 0.39
H H6 4 0.2499 0.6754 0.0389 0.39
H H7 4 0.2514 0.7113 0.0314 0.61
H H8 4 0.2567 0.2434 0.5287 1.0
H H9 4 0.3174 0.7400 0.2624 1.0
H H10 4 0.3232 0.0833 0.3751 0.39
H H11 4 0.3417 0.0794 0.3891 0.61
H H12 4 0.3991 0.5648 0.0198 0.61
H H13 4 0.4212 0.5397 0.0411 0.39
C C14 4 0.0632 0.5090 0.7131 1.0
C C15 4 0.0743 0.5968 0.7781 1.0
C C16 4 0.0938 0.1688 0.0555 1.0
C C17 4 0.1368 0.2397 0.9902 1.0
C C18 4 0.1492 0.5177 0.6648 1.0
C C19 4 0.1687 0.6936 0.7974 1.0
C C20 4 0.1690 0.0558 0.0945 1.0
C C21 4 0.2424 0.6164 0.6856 1.0
C C22 4 0.2553 0.7045 0.7519 1.0
C C23 4 0.2696 0.5039 0.5760 1.0
C C24 4 0.3316 0.2300 0.3216 0.61
C C25 4 0.3413 0.2451 0.3270 0.39
C C26 4 0.3523 0.6928 0.0725 0.39
C C27 4 0.3560 0.7168 0.0683 0.61
C C28 4 0.3918 0.1377 0.3759 0.39
C C29 4 0.4003 0.1383 0.3834 0.61
C C30 4 0.4029 0.6998 0.6215 0.39
C C31 4 0.4221 0.1809 0.8156 0.61
C C32 4 0.4226 0.6890 0.6292 0.61
C C33 4 0.4438 0.1737 0.8282 0.39
C C34 4 0.4441 0.6295 0.0614 0.61
C C35 4 0.4550 0.6116 0.0738 0.39
Br Br36 4 0.3372 0.0427 0.7389 0.61
Br Br37 4 0.3579 0.0496 0.7351 0.39
N N38 4 0.3155 0.6063 0.6296 1.0
Cl Cl39 4 0.0473 0.1210 0.4579 1.0
Cl Cl40 4 0.3371 0.0280 0.9969 1.0
O O41 4 0.0005 0.7036 0.4243 1.0
]
|
[0.282,0.336,0.283,0.308,0.134,0.314,0.24,0.298,0.215,0.397,0.242,0.338,0.32,0.591,0.398,0.365,0.284,0.694,0.188,0.534,1.0,0.774,0.711,0.55,0.45,0.431,0.391,0.383,0.331,0.309,0.307,0.294,0.29,0.287,0.273,0.262,0.262,0.257,0.256,0.254]
|
COD
|
2233686
|
C25H30N2O3
|
data_[H60C50N4O6]
loop_
_atom_type_symbol
_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 [4.8276]
_cell_length_b [14.9398]
_cell_length_c [15.4574]
_cell_angle_alpha [76.9490]
_cell_angle_beta [89.2960]
_cell_angle_gamma [88.2670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30C25N2O3]
_chemical_formula_sum '[H60 C50 N4 O6]'
_cell_volume [1085.5292]
_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 0.8038 0.1887 1.0
H H1 2 0.0194 0.0168 0.5700 1.0
H H2 2 0.0408 0.3243 0.0584 1.0
H H3 2 0.0749 0.5474 0.8119 1.0
H H4 2 0.0822 0.2904 0.8333 1.0
H H5 2 0.0991 0.8936 0.0488 1.0
H H6 2 0.1187 0.6933 0.5388 1.0
H H7 2 0.1242 0.8452 0.3989 1.0
H H8 2 0.1260 0.0137 0.6682 1.0
H H9 2 0.1376 0.4956 0.6795 1.0
H H10 2 0.1497 0.9693 0.8684 1.0
H H11 2 0.1542 0.5281 0.1550 1.0
H H12 2 0.1571 0.3997 0.9766 1.0
H H13 2 0.1703 0.1814 0.4524 1.0
H H14 2 0.1878 0.8321 0.7790 1.0
H H15 2 0.1999 0.4131 0.7633 1.0
H H16 2 0.2147 0.4453 0.2389 1.0
H H17 2 0.2536 0.0787 0.2715 1.0
H H18 2 0.2995 0.3842 0.0719 1.0
H H19 2 0.3350 0.1822 0.1175 1.0
H H20 2 0.3572 0.1464 0.7151 1.0
H H21 2 0.3619 0.0752 0.3697 1.0
H H22 2 0.3628 0.0115 0.9259 1.0
H H23 2 0.3996 0.9041 0.3934 1.0
H H24 2 0.4280 0.4163 0.5353 1.0
H H25 2 0.4567 0.6402 0.6472 1.0
H H26 2 0.4670 0.6407 0.1124 1.0
H H27 2 0.4735 0.9697 0.8449 1.0
H H28 2 0.4838 0.7088 0.7688 1.0
H H29 2 0.5000 0.1551 0.8055 1.0
C C30 2 0.0166 0.1599 0.3368 1.0
C C31 2 0.0366 0.2032 0.4074 1.0
C C32 2 0.0417 0.9860 0.3681 1.0
C C33 2 0.0516 0.4542 0.7313 1.0
C C34 2 0.0717 0.4877 0.2071 1.0
C C35 2 0.0796 0.7445 0.1779 1.0
C C36 2 0.1361 0.7223 0.5871 1.0
C C37 2 0.1581 0.6035 0.3016 1.0
C C38 2 0.1760 0.8051 0.7291 1.0
C C39 2 0.1936 0.0755 0.3336 1.0
C C40 2 0.2081 0.3539 0.0305 1.0
C C41 2 0.2175 0.9009 0.3657 1.0
C C42 2 0.2187 0.6915 0.2618 1.0
C C43 2 0.2259 0.8489 0.0348 1.0
C C44 2 0.2569 0.7645 0.0940 1.0
C C45 2 0.2987 0.5592 0.3834 1.0
C C46 2 0.3344 0.6899 0.6518 1.0
C C47 2 0.3370 0.9634 0.8932 1.0
C C48 2 0.3515 0.7312 0.7235 1.0
C C49 2 0.3753 0.8704 0.9552 1.0
C C50 2 0.4038 0.2821 0.0065 1.0
C C51 2 0.4397 0.1959 0.0640 1.0
C C52 2 0.4437 0.3001 0.6236 1.0
C C53 2 0.4438 0.6989 0.0725 1.0
C C54 2 0.4702 0.8368 0.2592 1.0
N N55 2 0.4166 0.7393 0.2981 1.0
N N56 2 0.4879 0.6115 0.4149 1.0
O O57 2 0.2541 0.8969 0.2738 1.0
O O58 2 0.2592 0.4794 0.4240 1.0
O O59 2 0.2715 0.2597 0.5908 1.0
]
|
[0.196,0.267,0.26,0.246,0.299,0.292,0.259,0.291,0.259,0.242,0.364,0.266,0.135,0.214,0.338,0.472,0.354,0.335,0.409,0.532,1.0,0.826,0.814,0.724,0.698,0.672,0.633,0.59,0.578,0.494,0.433,0.422,0.417,0.404,0.371,0.367,0.365,0.362,0.349,0.334]
|
COD
|
2233878
|
C12H30BaCl2O9
|
data_[Ba4H120C48Cl8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [14.9620]
_cell_length_b [13.4160]
_cell_length_c [10.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH30C12Cl2O9]
_chemical_formula_sum '[Ba4 H120 C48 Cl8 O36]'
_cell_volume [2076.9553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1694 0.7500 0.9194 1.0
H H1 8 0.0010 0.5819 0.7142 1.0
H H2 8 0.0375 0.0120 0.9042 1.0
H H3 8 0.0538 0.6633 0.5291 1.0
H H4 8 0.0677 0.5140 0.6365 1.0
H H5 8 0.1026 0.6581 0.2792 1.0
H H6 8 0.1074 0.0760 0.8266 1.0
H H7 8 0.1351 0.1514 0.5136 1.0
H H8 8 0.1453 0.1510 0.3846 1.0
H H9 8 0.1490 0.0747 0.0419 1.0
H H10 8 0.1517 0.6556 0.5836 1.0
H H11 8 0.1815 0.5126 0.2315 1.0
H H12 8 0.1988 0.6635 0.3398 1.0
H H13 8 0.2215 0.0162 0.9621 1.0
H H14 8 0.2437 0.0760 0.6631 1.0
H H15 4 0.0090 0.2500 0.9222 1.0
H H16 4 0.0557 0.2500 0.0394 1.0
C C17 8 0.0627 0.5747 0.6869 1.0
C C18 8 0.0892 0.6612 0.6076 1.0
C C19 8 0.0993 0.0152 0.8759 1.0
C C20 8 0.1597 0.0156 0.9902 1.0
C C21 8 0.1658 0.6618 0.2592 1.0
C C22 8 0.1929 0.5729 0.1825 1.0
Cl Cl23 4 0.0710 0.2500 0.6808 1.0
Cl Cl24 4 0.1770 0.2500 0.1927 1.0
O O25 8 0.1195 0.5692 0.7971 1.0
O O26 8 0.1423 0.5719 0.0651 1.0
O O27 8 0.1653 0.1303 0.4533 1.0
O O28 4 0.0076 0.2500 0.0014 1.0
O O29 4 0.0753 0.7500 0.6809 1.0
O O30 4 0.1838 0.7500 0.1863 1.0
]
|
[0.385,0.295,0.448,0.59,0.294,0.211,0.147,0.281,0.421,0.391,0.297,0.318,0.204,0.757,0.388,0.313,0.461,0.608,0.447,0.533,1.0,0.902,0.88,0.631,0.621,0.574,0.572,0.503,0.502,0.502,0.492,0.476,0.476,0.441,0.428,0.427,0.387,0.367,0.36,0.355]
|
COD
|
2201388
|
C14H18ClN3O4
|
data_[H36C28N6Cl2O8.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [7.4093]
_cell_length_b [9.0987]
_cell_length_c [12.1610]
_cell_angle_alpha [88.4770]
_cell_angle_beta [82.9860]
_cell_angle_gamma [80.0790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C14N3ClO4]
_chemical_formula_sum '[H36 C28 N6 Cl2 O8.0]'
_cell_volume [801.5177]
_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 0.0961 0.6329 0.1468 1.0
H H1 2 0.1444 0.7422 0.9777 1.0
H H2 2 0.1545 0.1660 0.3707 1.0
H H3 2 0.1549 0.6337 0.6443 1.0
H H4 2 0.1552 0.1526 0.1607 1.0
H H5 2 0.1602 0.7762 0.4846 1.0
H H6 2 0.2428 0.3769 0.6307 1.0
H H7 2 0.2576 0.6613 0.3179 1.0
H H8 2 0.3054 0.5979 0.8316 1.0
H H9 2 0.3194 0.0315 0.3634 1.0
H H10 2 0.3205 0.0187 0.1566 1.0
H H11 2 0.3269 0.2917 0.2456 1.0
H H12 2 0.3347 0.1244 0.9865 1.0
H H13 2 0.3350 0.1573 0.5202 1.0
H H14 2 0.4023 0.3457 0.8595 1.0
H H15 2 0.4823 0.1696 0.2402 1.0
H H16 2 0.4985 0.8126 0.5646 1.0
H H17 2 0.4985 0.8382 0.9586 1.0
C C18 2 0.1593 0.5744 0.0881 1.0
C C19 2 0.1876 0.6411 0.9876 1.0
C C20 2 0.1930 0.5890 0.5755 1.0
C C21 2 0.1968 0.6732 0.4814 1.0
C C22 2 0.2464 0.4364 0.5674 1.0
C C23 2 0.2556 0.6032 0.3820 1.0
C C24 2 0.2817 0.5552 0.9010 1.0
C C25 2 0.2879 0.1394 0.3597 1.0
C C26 2 0.2886 0.1265 0.1538 1.0
C C27 2 0.3050 0.3729 0.4653 1.0
C C28 2 0.3071 0.3453 0.0219 1.0
C C29 2 0.3405 0.4057 0.9178 1.0
C C30 2 0.3680 0.1814 0.0449 1.0
C C31 2 0.3680 0.2069 0.4509 1.0
N N32 2 0.2178 0.4278 0.1077 1.0
N N33 2 0.3104 0.4551 0.3721 1.0
N N34 2 0.3583 0.1917 0.2485 1.0
Cl Cl35 2 0.1731 0.0267 0.7561 1.0
O O36 2 0.0242 0.1213 0.8159 0.207
O O37 2 0.0325 0.1147 0.7028 0.203
O O38 2 0.0618 0.0733 0.8560 0.59
O O39 2 0.0719 0.0670 0.6655 0.59
O O40 2 0.1108 0.0130 0.8701 0.203
O O41 2 0.1270 0.9996 0.6498 0.207
O O42 2 0.2110 0.8898 0.8135 0.207
O O43 2 0.2184 0.8835 0.7077 0.203
O O44 2 0.2288 0.8699 0.7583 0.59
O O45 2 0.3317 0.0960 0.7445 1.0
]
|
[0.273,0.304,0.197,0.196,0.276,0.278,0.187,0.246,0.189,0.171,0.266,0.298,0.279,0.22,0.381,0.275,0.258,0.455,0.572,0.347,1.0,0.883,0.678,0.67,0.647,0.452,0.359,0.308,0.265,0.249,0.235,0.234,0.233,0.217,0.2,0.192,0.187,0.186,0.184,0.177]
|
COD
|
2012561
|
C14H42Cl4O7S7U
|
data_[U4H168C56S28Cl16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6350]
_cell_length_b [22.0785]
_cell_length_c [18.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH42C14S7Cl4O7]
_chemical_formula_sum '[U4 H168 C56 S28 Cl16 O28]'
_cell_volume [3300.2125]
_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
[
U U0 4 0.0550 0.5944 0.8065 1.0
H H1 4 0.0165 0.0076 0.0766 1.0
H H2 4 0.0187 0.6454 0.5299 1.0
H H3 4 0.0337 0.5997 0.3509 1.0
H H4 4 0.0489 0.6297 0.0684 1.0
H H5 4 0.0709 0.2022 0.9625 1.0
H H6 4 0.0903 0.1238 0.2414 1.0
H H7 4 0.1070 0.5677 0.0512 1.0
H H8 4 0.1137 0.6848 0.2865 1.0
H H9 4 0.1287 0.1288 0.1668 1.0
H H10 4 0.1293 0.7427 0.6789 1.0
H H11 4 0.1600 0.1585 0.0418 1.0
H H12 4 0.1753 0.5308 0.6194 1.0
H H13 4 0.1787 0.0369 0.0941 1.0
H H14 4 0.1843 0.5927 0.1455 1.0
H H15 4 0.1914 0.0324 0.5418 1.0
H H16 4 0.2166 0.2366 0.7866 1.0
H H17 4 0.2387 0.6828 0.3857 1.0
H H18 4 0.2493 0.0944 0.5246 1.0
H H19 4 0.2589 0.1953 0.5626 1.0
H H20 4 0.2655 0.6945 0.7040 1.0
H H21 4 0.2756 0.7301 0.0076 1.0
H H22 4 0.2913 0.6640 0.3196 1.0
H H23 4 0.2990 0.6865 0.0818 1.0
H H24 4 0.3069 0.7362 0.2123 1.0
H H25 4 0.3139 0.1970 0.9392 1.0
H H26 4 0.3170 0.0335 0.5109 1.0
H H27 4 0.3402 0.2325 0.2663 1.0
H H28 4 0.3565 0.1984 0.7896 1.0
H H29 4 0.3620 0.5278 0.4221 1.0
H H30 4 0.3653 0.2429 0.6335 1.0
H H31 4 0.3815 0.1738 0.6567 1.0
H H32 4 0.3838 0.0352 0.6985 1.0
H H33 4 0.3843 0.1240 0.3665 1.0
H H34 4 0.3907 0.1367 0.9305 1.0
H H35 4 0.4028 0.1532 0.0183 1.0
H H36 4 0.4382 0.0643 0.4212 1.0
H H37 4 0.4459 0.7232 0.0906 1.0
H H38 4 0.4685 0.5870 0.1238 1.0
H H39 4 0.4867 0.0199 0.9268 1.0
H H40 4 0.4909 0.0094 0.2319 1.0
H H41 4 0.4956 0.5474 0.4018 1.0
H H42 4 0.4991 0.0579 0.7929 1.0
C C43 4 0.0786 0.1044 0.1908 1.0
C C44 4 0.0832 0.1608 0.9811 1.0
C C45 4 0.0865 0.5898 0.0906 1.0
C C46 4 0.1310 0.0088 0.1154 1.0
C C47 4 0.2239 0.0531 0.5062 1.0
C C48 4 0.2246 0.6909 0.3299 1.0
C C49 4 0.2409 0.7336 0.7178 1.0
C C50 4 0.2819 0.2309 0.7609 1.0
C C51 4 0.3079 0.2053 0.6226 1.0
C C52 4 0.3360 0.1553 0.9567 1.0
C C53 4 0.3483 0.7024 0.0511 1.0
C C54 4 0.4245 0.5152 0.3970 1.0
C C55 4 0.4379 0.0240 0.7583 1.0
C C56 4 0.4750 0.0995 0.4048 1.0
S S57 4 0.0633 0.0510 0.3966 1.0
S S58 4 0.1526 0.1168 0.9237 1.0
S S59 4 0.1565 0.2128 0.6503 1.0
S S60 4 0.1721 0.0323 0.2188 1.0
S S61 4 0.2798 0.7330 0.8258 1.0
S S62 4 0.2939 0.0026 0.7868 1.0
S S63 4 0.3933 0.6420 0.0017 1.0
Cl Cl64 4 0.1679 0.1926 0.3953 1.0
Cl Cl65 4 0.2902 0.6141 0.5355 1.0
Cl Cl66 4 0.3521 0.5857 0.8242 1.0
Cl Cl67 4 0.4540 0.1372 0.2001 1.0
O O68 4 0.0092 0.5162 0.8833 1.0
O O69 4 0.0388 0.1354 0.8292 1.0
O O70 4 0.0555 0.5051 0.7355 1.0
O O71 4 0.0999 0.1477 0.6493 1.0
O O72 4 0.1431 0.6968 0.8254 1.0
O O73 4 0.2159 0.0631 0.7876 1.0
O O74 4 0.2395 0.6033 0.9580 1.0
]
|
[0.415,0.189,0.334,0.111,0.522,0.343,0.165,0.262,0.089,0.437,0.34,0.393,0.672,0.84,0.501,0.756,0.134,0.662,0.292,0.403,1.0,0.845,0.828,0.689,0.633,0.596,0.581,0.541,0.503,0.492,0.49,0.484,0.47,0.456,0.444,0.435,0.432,0.431,0.416,0.416]
|
COD
|
2214332
|
C16H13BrO2
|
data_[H52C64Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0641]
_cell_length_b [15.2080]
_cell_length_c [15.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16BrO2]
_chemical_formula_sum '[H52 C64 Br4 O8]'
_cell_volume [1399.7519]
_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 0.0260 0.5282 0.7701 1.0
H H1 4 0.0408 0.5940 0.4961 1.0
H H2 4 0.0415 0.6885 0.1766 1.0
H H3 4 0.0482 0.7294 0.4221 1.0
H H4 4 0.1139 0.6649 0.7056 1.0
H H5 4 0.1527 0.0239 0.6578 1.0
H H6 4 0.1630 0.0340 0.4617 1.0
H H7 4 0.2210 0.0091 0.7572 1.0
H H8 4 0.2811 0.1232 0.2729 1.0
H H9 4 0.3322 0.2254 0.4782 1.0
H H10 4 0.3391 0.1404 0.9027 1.0
H H11 4 0.4762 0.7059 0.3106 1.0
H H12 4 0.4826 0.5631 0.8376 1.0
C C13 4 0.0196 0.1906 0.7739 1.0
C C14 4 0.0607 0.2225 0.2906 1.0
C C15 4 0.1247 0.0411 0.7172 1.0
C C16 4 0.1657 0.1378 0.7278 1.0
C C17 4 0.1680 0.6314 0.5017 1.0
C C18 4 0.1737 0.7111 0.4578 1.0
C C19 4 0.2132 0.5810 0.9583 1.0
C C20 4 0.2498 0.1839 0.2603 1.0
C C21 4 0.3499 0.6066 0.5541 1.0
C C22 4 0.3544 0.1783 0.6944 1.0
C C23 4 0.3587 0.7349 0.9647 1.0
C C24 4 0.3640 0.6473 0.9216 1.0
C C25 4 0.3943 0.2333 0.2116 1.0
C C26 4 0.4609 0.2379 0.9832 1.0
C C27 4 0.4643 0.1588 0.9385 1.0
C C28 4 0.4923 0.6237 0.8552 1.0
Br Br29 4 0.3423 0.0019 0.1154 1.0
O O30 4 0.0639 0.6023 0.0070 1.0
O O31 4 0.2513 0.0014 0.4368 1.0
]
|
[0.436,0.532,0.413,0.503,0.333,0.353,0.519,0.533,0.621,0.276,0.338,0.427,0.477,0.332,0.58,0.528,0.394,0.373,0.597,0.391,1.0,0.952,0.945,0.935,0.904,0.893,0.851,0.82,0.8,0.795,0.757,0.757,0.755,0.726,0.712,0.707,0.702,0.625,0.612,0.6]
|
COD
|
2223638
|
C34H53Cl6N3O2RuSSi
|
data_[Si4H204Ru4C132S4N12Cl16O8]
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
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9130]
_cell_length_b [18.4350]
_cell_length_c [22.4130]
_cell_angle_alpha [82.0390]
_cell_angle_beta [76.2120]
_cell_angle_gamma [89.1480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH51RuC33SN3(Cl2O)2]
_chemical_formula_sum '[Si4 H204 Ru4 C132 S4 N12 Cl16 O8]'
_cell_volume [4336.1658]
_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 0.2156 0.3866 0.6267 1.0
Si Si1 2 0.4934 0.1114 0.3370 1.0
H H2 2 0.0014 0.2001 0.5412 1.0
H H3 2 0.0062 0.3869 0.7350 1.0
H H4 2 0.0114 0.1374 0.4976 1.0
H H5 2 0.0215 0.3443 0.6136 1.0
H H6 2 0.0355 0.1676 0.6496 1.0
H H7 2 0.0374 0.7970 0.7389 0.693
H H8 2 0.0375 0.7450 0.8901 1.0
H H9 2 0.0396 0.0719 0.0623 1.0
H H10 2 0.0397 0.0053 0.3213 1.0
H H11 2 0.0439 0.8565 0.9432 1.0
H H12 2 0.0519 0.5248 0.8245 1.0
H H13 2 0.0711 0.3187 0.3092 0.307
H H14 2 0.0736 0.6682 0.4983 1.0
H H15 2 0.0747 0.2754 0.1398 1.0
H H16 2 0.0757 0.3676 0.4311 1.0
H H17 2 0.0967 0.0169 0.1986 1.0
Ru Ru18 2 0.0968 0.6357 0.1159 1.0
H H19 2 0.0994 0.3891 0.5499 1.0
H H20 2 0.1002 0.1449 0.0185 1.0
H H21 2 0.1002 0.2347 0.2571 0.693
H H22 2 0.1013 0.5032 0.7563 1.0
H H23 2 0.1015 0.2717 0.0669 1.0
H H24 2 0.1022 0.0177 0.5274 1.0
H H25 2 0.1053 0.0927 0.6643 1.0
H H26 2 0.1067 0.2647 0.2580 0.307
H H27 2 0.1105 0.7051 0.5523 1.0
H H28 2 0.1197 0.5755 0.9888 1.0
H H29 2 0.1268 0.9969 0.5952 1.0
H H30 2 0.1343 0.5448 0.4807 1.0
H H31 2 0.1357 0.8826 0.1286 1.0
H H32 2 0.1359 0.3066 0.5705 1.0
H H33 2 0.1360 0.2915 0.9255 1.0
H H34 2 0.1368 0.1719 0.5083 1.0
H H35 2 0.1382 0.4499 0.2061 1.0
H H36 2 0.1443 0.6099 0.2470 1.0
H H37 2 0.1471 0.3059 0.7201 1.0
H H38 2 0.1617 0.1056 0.2589 1.0
H H39 2 0.1765 0.1557 0.6115 1.0
H H40 2 0.1837 0.8642 0.4377 1.0
H H41 2 0.1853 0.8737 0.0222 1.0
H H42 2 0.1869 0.9507 0.2136 1.0
H H43 2 0.1956 0.4701 0.9468 1.0
H H44 2 0.2043 0.8894 0.8411 1.0
H H45 2 0.2166 0.6929 0.4918 1.0
H H46 2 0.2174 0.0553 0.5453 1.0
H H47 2 0.2208 0.4982 0.5198 1.0
H H48 2 0.2376 0.3805 0.1166 1.0
H H49 2 0.2427 0.5145 0.1827 1.0
H H50 2 0.2462 0.7917 0.9128 1.0
H H51 2 0.2501 0.3005 0.4126 1.0
H H52 2 0.2504 0.6391 0.6140 1.0
H H53 2 0.2510 0.5110 0.2866 1.0
H H54 2 0.2582 0.3716 0.0104 1.0
H H55 2 0.2667 0.2728 0.6766 1.0
H H56 2 0.2764 0.3604 0.4536 1.0
H H57 2 0.2791 0.5681 0.4711 1.0
H H58 2 0.2860 0.3367 0.7152 1.0
H H59 2 0.2900 0.9197 0.6925 1.0
Ru Ru60 2 0.2938 0.1356 0.1156 1.0
H H61 2 0.2939 0.5575 0.6036 1.0
H H62 2 0.2988 0.7771 0.1245 1.0
H H63 2 0.2999 0.1481 0.3972 1.0
H H64 2 0.3019 0.9679 0.9537 1.0
H H65 2 0.3071 0.8610 0.6450 1.0
H H66 2 0.3077 0.1153 0.2572 1.0
H H67 2 0.3078 0.3278 0.2986 1.0
H H68 2 0.3181 0.4766 0.7694 1.0
H H69 2 0.3259 0.7705 0.0520 1.0
H H70 2 0.3321 0.8205 0.4776 1.0
H H71 2 0.3437 0.9453 0.6198 1.0
H H72 2 0.3490 0.6251 0.5515 1.0
H H73 2 0.3541 0.2989 0.8931 1.0
H H74 2 0.3552 0.0716 0.9888 1.0
H H75 2 0.3609 0.7900 0.4123 1.0
H H76 2 0.3622 0.0872 0.4383 1.0
H H77 2 0.3628 0.9781 0.7951 1.0
H H78 2 0.3640 0.4070 0.2656 1.0
H H79 2 0.3745 0.6436 0.0062 1.0
H H80 2 0.3771 0.4330 0.5390 1.0
H H81 2 0.3815 0.4740 0.4061 1.0
H H82 2 0.3867 0.6620 0.8997 1.0
H H83 2 0.3919 0.3204 0.4133 1.0
H H84 2 0.3926 0.1379 0.6355 1.0
H H85 2 0.3981 0.9429 0.4864 1.0
H H86 2 0.4005 0.5707 0.0489 1.0
H H87 2 0.4065 0.9759 0.1573 1.0
H H88 2 0.4101 0.4983 0.3326 1.0
H H89 2 0.4122 0.9874 0.2262 1.0
H H90 2 0.4136 0.1701 0.4253 1.0
H H91 2 0.4190 0.3566 0.5710 1.0
H H92 2 0.4221 0.2067 0.2732 1.0
H H93 2 0.4252 0.0602 0.6691 1.0
H H94 2 0.4279 0.4299 0.6007 1.0
H H95 2 0.4363 0.7559 0.0879 1.0
H H96 2 0.4413 0.7866 0.9371 1.0
H H97 2 0.4454 0.8217 0.7630 1.0
H H98 2 0.4485 0.3508 0.2988 1.0
H H99 2 0.4485 0.3945 0.8148 1.0
H H100 2 0.4497 0.7685 0.7120 1.0
H H101 2 0.4603 0.0843 0.5352 1.0
H H102 2 0.4712 0.7949 0.4476 1.0
H H103 2 0.4759 0.6755 0.8312 1.0
H H104 2 0.4862 0.1337 0.6810 1.0
H H105 2 0.4893 0.6417 0.0395 1.0
H H106 2 0.4914 0.4355 0.3609 1.0
H H107 2 0.4961 0.9900 0.4304 1.0
C C108 2 0.0112 0.2334 0.2809 0.693
C C109 2 0.0407 0.1256 0.0575 1.0
C C110 2 0.0426 0.2746 0.2952 0.307
C C111 2 0.0437 0.0989 0.5838 1.0
C C112 2 0.0451 0.5629 0.6010 1.0
C C113 2 0.0486 0.5016 0.6467 1.0
C C114 2 0.0488 0.1573 0.5277 1.0
C C115 2 0.0529 0.2500 0.1080 1.0
C C116 2 0.0617 0.5227 0.3090 1.0
C C117 2 0.0641 0.4833 0.8002 1.0
C C118 2 0.0659 0.5802 0.2544 1.0
C C119 2 0.0722 0.4081 0.4004 1.0
C C120 2 0.0890 0.9324 0.3876 1.0
C C121 2 0.0947 0.1316 0.6315 1.0
C C122 2 0.1051 0.3527 0.5853 1.0
C C123 2 0.1088 0.9885 0.3380 1.0
C C124 2 0.1305 0.0365 0.5608 1.0
C C125 2 0.1391 0.6726 0.5209 1.0
C C126 2 0.1459 0.5359 0.0146 1.0
C C127 2 0.1535 0.4313 0.8229 1.0
C C128 2 0.1608 0.4966 0.1781 1.0
C C129 2 0.1653 0.5965 0.5527 1.0
C C130 2 0.1715 0.4846 0.1120 1.0
C C131 2 0.1740 0.3296 0.8936 1.0
C C132 2 0.1757 0.4917 0.3149 1.0
C C133 2 0.1794 0.9216 0.0994 1.0
C C134 2 0.1828 0.9976 0.1866 1.0
C C135 2 0.1847 0.4341 0.3601 1.0
C C136 2 0.1902 0.4731 0.9893 1.0
C C137 2 0.1948 0.9056 0.4064 1.0
C C138 2 0.2033 0.5475 0.5015 1.0
C C139 2 0.2101 0.9157 0.0369 1.0
C C140 2 0.2133 0.9854 0.1192 1.0
C C141 2 0.2153 0.4203 0.0897 1.0
C C142 2 0.2263 0.4147 0.0269 1.0
C C143 2 0.2280 0.0210 0.3121 1.0
C C144 2 0.2306 0.3174 0.6923 1.0
C C145 2 0.2423 0.0793 0.2559 1.0
C C146 2 0.2744 0.6053 0.5832 1.0
C C147 2 0.2771 0.9717 0.9967 1.0
C C148 2 0.2821 0.4386 0.8018 1.0
C C149 2 0.2840 0.8861 0.8514 1.0
C C150 2 0.3037 0.3336 0.8748 1.0
C C151 2 0.3074 0.3400 0.4148 1.0
C C152 2 0.3086 0.8286 0.8939 1.0
C C153 2 0.3088 0.0334 0.0179 1.0
C C154 2 0.3134 0.3992 0.3607 1.0
C C155 2 0.3174 0.9351 0.3827 1.0
C C156 2 0.3303 0.9969 0.3377 1.0
C C157 2 0.3423 0.9057 0.6540 1.0
C C158 2 0.3455 0.7505 0.0915 1.0
C C159 2 0.3592 0.3897 0.8283 1.0
C C160 2 0.3627 0.3685 0.3007 1.0
C C161 2 0.3773 0.9384 0.8243 1.0
C C162 2 0.3788 0.1316 0.4077 1.0
C C163 2 0.3792 0.4035 0.5787 1.0
C C164 2 0.3952 0.8184 0.4386 1.0
C C165 2 0.4028 0.6244 0.0436 1.0
C C166 2 0.4031 0.0129 0.1856 1.0
C C167 2 0.4075 0.4569 0.3655 1.0
C C168 2 0.4109 0.6421 0.8598 1.0
C C169 2 0.4246 0.8258 0.9081 1.0
C C170 2 0.4293 0.8972 0.4046 1.0
C C171 2 0.4587 0.1092 0.6502 1.0
C C172 2 0.4694 0.9403 0.4507 1.0
C C173 2 0.4921 0.9323 0.8404 1.0
C C174 2 0.4934 0.8087 0.7232 1.0
S S175 2 0.0890 0.1555 0.1212 1.0
S S176 2 0.3009 0.6556 0.1097 1.0
N N177 2 0.0615 0.5517 0.1950 1.0
N N178 2 0.0989 0.3770 0.8691 1.0
N N179 2 0.1388 0.5427 0.0748 1.0
N N180 2 0.2767 0.0418 0.0777 1.0
N N181 2 0.2778 0.0513 0.1938 1.0
N N182 2 0.4846 0.1227 0.1180 1.0
Cl Cl183 2 0.0030 0.1918 0.3562 0.693
Cl Cl184 2 0.0350 0.2007 0.3534 0.307
Cl Cl185 2 0.0460 0.6780 0.7244 0.693
Cl Cl186 2 0.0466 0.7405 0.1717 1.0
Cl Cl187 2 0.0996 0.7068 0.7253 0.307
Cl Cl188 2 0.1168 0.7149 0.0183 1.0
Cl Cl189 2 0.2793 0.6410 0.8289 1.0
Cl Cl190 2 0.3058 0.2425 0.1671 1.0
Cl Cl191 2 0.3417 0.2148 0.0166 1.0
Cl Cl192 2 0.4759 0.5563 0.8723 1.0
O O193 2 0.0055 0.8755 0.8212 1.0
O O194 2 0.1606 0.4661 0.6501 1.0
O O195 2 0.3538 0.6266 0.1634 1.0
O O196 2 0.4449 0.0357 0.3156 1.0
]
|
[0.183,0.239,0.131,0.263,0.151,0.302,0.472,0.186,0.594,0.373,0.383,0.364,0.55,0.385,0.452,0.239,0.319,0.58,0.446,0.308,1.0,0.761,0.745,0.681,0.533,0.426,0.41,0.398,0.392,0.38,0.366,0.31,0.304,0.303,0.296,0.294,0.291,0.29,0.284,0.274]
|
COD
|
2229473
|
C25H22DyF12NO8
|
data_[Dy4H88C100N4O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [10.6190]
_cell_length_b [19.7990]
_cell_length_c [15.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyH22C25N(O2F3)4]
_chemical_formula_sum '[Dy4 H88 C100 N4 O32 F48]'
_cell_volume [3217.8164]
_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
[
Dy Dy0 4 0.4565 0.6551 0.2257 1.0
H H1 4 0.0012 0.2146 0.8963 0.64
H H2 4 0.0301 0.7312 0.7038 0.64
H H3 4 0.0464 0.6735 0.0517 1.0
H H4 4 0.0825 0.1092 0.3180 1.0
H H5 4 0.0927 0.5496 0.9854 0.36
H H6 4 0.1063 0.6739 0.6683 0.64
H H7 4 0.1438 0.0530 0.1968 1.0
H H8 4 0.1491 0.5975 0.9239 0.36
H H9 4 0.1608 0.5817 0.3865 1.0
H H10 4 0.1652 0.0631 0.3908 1.0
H H11 4 0.1822 0.6727 0.4781 1.0
H H12 4 0.1886 0.1413 0.3930 1.0
H H13 4 0.2086 0.1971 0.7860 1.0
H H14 4 0.2131 0.7402 0.4348 1.0
H H15 4 0.2375 0.5425 0.9794 0.36
H H16 4 0.2835 0.1741 0.9360 1.0
H H17 4 0.3211 0.7041 0.5045 1.0
H H18 4 0.4037 0.6565 0.7355 1.0
H H19 4 0.4076 0.7141 0.8576 1.0
H H20 4 0.4141 0.2047 0.9889 1.0
H H21 4 0.4147 0.1386 0.9339 1.0
H H22 4 0.4224 0.0080 0.6162 1.0
H H23 4 0.4341 0.0684 0.4943 1.0
H H24 4 0.4871 0.6741 0.9924 1.0
H H25 4 0.4928 0.5505 0.7490 1.0
C C26 4 0.0755 0.7218 0.6565 1.0
C C27 4 0.1335 0.6759 0.0794 1.0
C C28 4 0.1642 0.5834 0.9809 1.0
C C29 4 0.1664 0.1026 0.3557 1.0
C C30 4 0.1707 0.0080 0.7705 1.0
C C31 4 0.1722 0.7252 0.1431 1.0
C C32 4 0.1851 0.2332 0.6261 1.0
C C33 4 0.2162 0.6309 0.0553 1.0
C C34 4 0.2219 0.5965 0.3566 1.0
C C35 4 0.2294 0.0660 0.2176 1.0
C C36 4 0.2409 0.5577 0.2888 1.0
C C37 4 0.2472 0.6973 0.4573 1.0
C C38 4 0.2647 0.0938 0.3014 1.0
C C39 4 0.2692 0.0137 0.0779 1.0
C C40 4 0.2847 0.2192 0.7828 1.0
C C41 4 0.2870 0.6571 0.3849 1.0
C C42 4 0.2930 0.2457 0.7051 1.0
C C43 4 0.3145 0.0569 0.1642 1.0
C C44 4 0.3730 0.1814 0.9363 1.0
C C45 4 0.3834 0.2228 0.8590 1.0
C C46 4 0.4390 0.6385 0.7904 1.0
C C47 4 0.4599 0.0507 0.6219 1.0
C C48 4 0.4647 0.0870 0.5494 1.0
C C49 4 0.4876 0.6484 0.9429 1.0
C C50 4 0.4911 0.5759 0.7985 1.0
N N51 4 0.4392 0.6739 0.8625 1.0
O O52 4 0.2829 0.7319 0.1909 1.0
O O53 4 0.3120 0.5700 0.2377 1.0
O O54 4 0.3380 0.6262 0.0853 1.0
O O55 4 0.3742 0.6812 0.3514 1.0
O O56 4 0.3793 0.1120 0.3346 1.0
O O57 4 0.3848 0.2201 0.1874 1.0
O O58 4 0.4291 0.0745 0.1777 1.0
O O59 4 0.4836 0.2430 0.3649 1.0
F F60 4 0.0364 0.2282 0.8858 0.36
F F61 4 0.0760 0.7219 0.7404 0.36
F F62 4 0.1210 0.6610 0.6481 0.36
F F63 4 0.0379 0.5751 0.9639 0.64
F F64 4 0.0817 0.2040 0.6425 1.0
F F65 4 0.0870 0.0209 0.8183 1.0
F F66 4 0.1061 0.0126 0.6927 1.0
F F67 4 0.1395 0.2116 0.0866 1.0
F F68 4 0.1486 0.5078 0.5698 0.56
F F69 4 0.1580 0.0463 0.0364 0.44
F F70 4 0.1841 0.6056 0.9085 0.64
F F71 4 0.2093 0.5241 0.9975 0.64
F F72 4 0.2181 0.1959 0.5687 1.0
F F73 4 0.2370 0.5437 0.5915 0.44
F F74 4 0.2484 0.0582 0.7849 1.0
F F75 4 0.2652 0.0495 0.0147 0.56
F F76 4 0.3418 0.5434 0.5845 0.56
F F77 4 0.3444 0.0219 0.0223 0.44
]
|
[0.137,0.099,0.095,0.254,0.138,0.312,0.15,0.488,0.295,0.232,0.215,0.344,0.369,0.287,0.289,0.197,0.494,0.446,0.273,0.295,1.0,0.851,0.774,0.722,0.711,0.681,0.573,0.537,0.525,0.491,0.451,0.416,0.411,0.379,0.346,0.343,0.332,0.331,0.326,0.321]
|
COD
|
2104350
|
C9H8O2
|
data_[H32C36O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5504]
_cell_length_b [17.5427]
_cell_length_c [8.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [746.7775]
_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 0.0349 0.6842 0.4295 1.0
H H1 4 0.0743 0.7357 0.6922 1.0
H H2 4 0.0970 0.1381 0.4988 1.0
H H3 4 0.1376 0.0850 0.7643 1.0
H H4 4 0.1784 0.0541 0.9985 1.0
H H5 4 0.2146 0.6136 0.2856 1.0
H H6 4 0.3002 0.5272 0.9748 1.0
H H7 4 0.4932 0.2128 0.5181 1.0
C C8 4 0.2272 0.6740 0.5531 1.0
C C9 4 0.2484 0.7033 0.7034 1.0
C C10 4 0.2864 0.1484 0.6238 1.0
C C11 4 0.3070 0.1192 0.7737 1.0
C C12 4 0.3834 0.0648 0.1130 1.0
C C13 4 0.4178 0.6022 0.4010 1.0
C C14 4 0.4328 0.0382 0.2816 1.0
C C15 4 0.4487 0.6316 0.5623 1.0
C C16 4 0.4916 0.6903 0.8656 1.0
O O17 4 0.2392 0.0068 0.2899 1.0
O O18 4 0.3143 0.5497 0.0824 1.0
]
|
[0.72,0.579,0.187,0.53,0.246,0.873,0.378,0.556,0.187,0.378,0.258,0.731,0.453,0.643,0.394,0.246,0.567,0.915,0.449,0.373,1.0,0.954,0.949,0.785,0.571,0.211,0.203,0.188,0.185,0.183,0.169,0.161,0.16,0.148,0.147,0.14,0.134,0.131,0.125,0.112]
|
COD
|
2202356
|
C4H22Mo5N4O23P2
|
data_[Mo20P8H88C16N16O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6993]
_cell_length_b [10.0639]
_cell_length_c [13.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo5P2H22C4N4O23]
_chemical_formula_sum '[Mo20 P8 H88 C16 N16 O92]'
_cell_volume [2433.1074]
_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
[
Mo Mo0 8 0.1047 0.1031 0.2583 1.0
Mo Mo1 8 0.1564 0.2193 0.7928 1.0
Mo Mo2 4 0.0000 0.4159 0.7500 1.0
P P3 8 0.0075 0.1286 0.6143 1.0
H H4 8 0.0273 0.1333 0.0286 1.0
H H5 8 0.1070 0.4273 0.0763 1.0
H H6 8 0.1103 0.3913 0.9746 1.0
H H7 8 0.1222 0.3841 0.4907 1.0
H H8 8 0.1761 0.3695 0.0472 1.0
H H9 8 0.1788 0.0098 0.5886 1.0
H H10 8 0.1844 0.0499 0.4883 1.0
H H11 8 0.1926 0.4071 0.5695 1.0
H H12 8 0.1943 0.4838 0.3722 1.0
H H13 8 0.2127 0.0794 0.0231 1.0
H H14 8 0.2245 0.3447 0.4107 1.0
C C15 8 0.1654 0.4418 0.5094 1.0
C C16 8 0.2180 0.4365 0.4294 1.0
N N17 8 0.1368 0.4230 0.0288 1.0
N N18 8 0.2072 0.0052 0.5396 1.0
O O19 8 0.0138 0.1918 0.9888 1.0
O O20 8 0.0365 0.4808 0.1695 1.0
O O21 8 0.0516 0.2373 0.6747 1.0
O O22 8 0.0557 0.0049 0.6089 1.0
O O23 8 0.0663 0.0903 0.8435 1.0
O O24 8 0.0895 0.3589 0.8326 1.0
O O25 8 0.1370 0.2162 0.1815 1.0
O O26 8 0.1393 0.1600 0.3724 1.0
O O27 8 0.1725 0.0450 0.7429 1.0
O O28 8 0.2071 0.3077 0.7181 1.0
O O29 8 0.2142 0.2147 0.9027 1.0
O O30 4 0.0000 0.1450 0.2500 1.0
]
|
[0.144,0.556,0.638,0.474,0.353,0.795,0.629,0.333,0.45,0.75,0.29,0.906,0.546,0.436,0.664,0.713,0.823,0.575,0.71,0.261,1.0,0.619,0.616,0.465,0.455,0.419,0.417,0.4,0.384,0.37,0.351,0.347,0.338,0.318,0.308,0.29,0.25,0.249,0.24,0.236]
|
COD
|
2011854
|
CdO6PtSr3
|
data_[Sr18Cd6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6413]
_cell_length_b [9.6413]
_cell_length_c [11.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CdPtO6]
_chemical_formula_sum '[Sr18 Cd6 Pt6 O36]'
_cell_volume [933.2895]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3637 0.2500 1.0
Cd Cd1 6 0.0000 0.0000 0.2500 1.0
Pt Pt2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0230 0.1789 0.3938 1.0
]
|
[0.443,0.956,0.683,0.838,0.838,0.326,0.909,0.64,0.956,0.785,0.56,0.835,0.675,0.683,0.942,0.329,0.64,0.942,0.56,0.934,1.0,0.643,0.456,0.424,0.249,0.248,0.237,0.205,0.176,0.161,0.151,0.103,0.097,0.076,0.071,0.069,0.064,0.018,0.015,0.011]
|
COD
|
2219297
|
C14H11ClN2O2
|
data_[H88C112N16Cl8O16]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.7860]
_cell_length_b [26.2510]
_cell_length_c [12.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C14N2ClO2]
_chemical_formula_sum '[H88 C112 N16 Cl8 O16]'
_cell_volume [2529.5342]
_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 0.0004 0.7372 0.2727 1.0
H H1 8 0.0013 0.5628 0.7488 1.0
H H2 8 0.0022 0.6147 0.5214 1.0
H H3 8 0.0979 0.6822 0.7370 1.0
H H4 8 0.1331 0.5134 0.2933 1.0
H H5 8 0.1582 0.1824 0.0435 1.0
H H6 8 0.1720 0.6010 0.2830 1.0
H H7 8 0.1771 0.0210 0.9934 1.0
H H8 8 0.1827 0.0536 0.4502 1.0
H H9 8 0.2116 0.6636 0.3853 1.0
H H10 8 0.2449 0.7366 0.5075 1.0
C C11 8 0.0239 0.1740 0.9058 1.0
C C12 8 0.0258 0.6985 0.6881 1.0
C C13 8 0.0315 0.2468 0.7913 1.0
C C14 8 0.0619 0.0454 0.6992 1.0
C C15 8 0.0767 0.0644 0.5965 1.0
C C16 8 0.1270 0.1986 0.9795 1.0
C C17 8 0.1367 0.2276 0.3643 1.0
C C18 8 0.1430 0.0000 0.7240 1.0
C C19 8 0.1679 0.0739 0.1686 1.0
C C20 8 0.1731 0.0400 0.5193 1.0
C C21 8 0.1837 0.2472 0.9580 1.0
C C22 8 0.2030 0.1771 0.3413 1.0
C C23 8 0.2385 0.5259 0.1472 1.0
C C24 8 0.2446 0.0048 0.0449 1.0
N N25 8 0.1470 0.1510 0.2626 1.0
N N26 8 0.2291 0.1046 0.2460 1.0
Cl Cl27 8 0.0297 0.6199 0.9386 1.0
O O28 8 0.0356 0.0847 0.1175 1.0
O O29 8 0.0358 0.6256 0.5798 1.0
]
|
[0.351,0.55,0.419,0.855,0.277,0.147,0.524,0.303,0.4,0.733,0.664,0.578,0.481,0.94,0.075,0.814,0.15,0.494,0.487,0.329,1.0,0.983,0.81,0.782,0.698,0.635,0.618,0.536,0.405,0.386,0.37,0.33,0.289,0.279,0.211,0.169,0.159,0.156,0.155,0.147]
|
COD
|
2223987
|
C33H28N2O6Zn
|
data_[Zn2H56C66N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9740]
_cell_length_b [12.5460]
_cell_length_c [12.7980]
_cell_angle_alpha [96.6310]
_cell_angle_beta [97.0160]
_cell_angle_gamma [105.0600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH28C33(NO3)2]
_chemical_formula_sum '[Zn2 H56 C66 N4 O12]'
_cell_volume [1516.6655]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.4155 0.2224 0.1524 1.0
H H1 2 0.0049 0.8733 0.1009 1.0
H H2 2 0.0062 0.8674 0.4358 1.0
H H3 2 0.0320 0.4318 0.0763 1.0
H H4 2 0.0324 0.6668 0.3120 1.0
H H5 2 0.0452 0.0241 0.2431 1.0
H H6 2 0.0517 0.2549 0.4434 1.0
H H7 2 0.0622 0.7955 0.9476 1.0
H H8 2 0.0654 0.4369 0.8504 1.0
H H9 2 0.1232 0.1421 0.2192 1.0
H H10 2 0.1245 0.7118 0.6735 1.0
H H11 2 0.2067 0.0747 0.2840 1.0
H H12 2 0.2383 0.6463 0.4003 1.0
H H13 2 0.2401 0.9564 0.4319 1.0
H H14 2 0.2461 0.8960 0.8741 1.0
H H15 2 0.2520 0.3287 0.9225 1.0
H H16 2 0.2955 0.1380 0.6308 1.0
H H17 2 0.3038 0.5612 0.0060 1.0
H H18 2 0.3049 0.7018 0.1492 1.0
H H19 2 0.3056 0.6154 0.9015 1.0
H H20 2 0.3070 0.4564 0.7167 1.0
H H21 2 0.3346 0.5114 0.3277 1.0
H H22 2 0.3653 0.1771 0.4720 1.0
H H23 2 0.3660 0.4941 0.5508 1.0
H H24 2 0.3910 0.3533 0.4291 1.0
H H25 2 0.4003 0.8764 0.2440 1.0
H H26 2 0.4163 0.9231 0.5487 1.0
H H27 2 0.4218 0.9980 0.8168 1.0
H H28 2 0.4370 0.5800 0.9493 1.0
C C29 2 0.0151 0.5522 0.1864 1.0
C C30 2 0.0421 0.7808 0.5550 1.0
C C31 2 0.0726 0.4730 0.1430 1.0
C C32 2 0.0740 0.6148 0.2822 1.0
C C33 2 0.0768 0.8540 0.4826 1.0
C C34 2 0.0820 0.9120 0.0732 1.0
C C35 2 0.1145 0.8665 0.9811 1.0
C C36 2 0.1317 0.0689 0.2271 1.0
C C37 2 0.1477 0.7608 0.6250 1.0
C C38 2 0.1631 0.0156 0.1256 1.0
C C39 2 0.1893 0.4536 0.1966 1.0
C C40 2 0.1952 0.6015 0.3357 1.0
C C41 2 0.2169 0.9074 0.4803 1.0
C C42 2 0.2243 0.9253 0.9379 1.0
C C43 2 0.2506 0.3676 0.1480 1.0
C C44 2 0.2524 0.5206 0.2920 1.0
C C45 2 0.2525 0.2627 0.7920 1.0
C C46 2 0.2878 0.8141 0.6227 1.0
C C47 2 0.2973 0.2925 0.6902 1.0
C C48 2 0.3021 0.0296 0.9913 1.0
C C49 2 0.3122 0.2107 0.6159 1.0
C C50 2 0.3171 0.3999 0.6671 1.0
C C51 2 0.3225 0.8874 0.5503 1.0
C C52 2 0.3510 0.2331 0.5199 1.0
C C53 2 0.3528 0.4224 0.5677 1.0
C C54 2 0.3614 0.6098 0.9662 1.0
C C55 2 0.3684 0.3383 0.4953 1.0
C C56 2 0.3750 0.7529 0.1248 1.0
C C57 2 0.4001 0.8013 0.6956 1.0
C C58 2 0.4195 0.1021 0.9481 1.0
C C59 2 0.4202 0.7226 0.0311 1.0
C C60 2 0.4318 0.8559 0.1813 1.0
C C61 2 0.4627 0.0693 0.8549 1.0
N N62 2 0.2722 0.0734 0.0835 1.0
N N63 2 0.4792 0.2028 0.0057 1.0
O O64 2 0.1962 0.1688 0.8042 1.0
O O65 2 0.2026 0.3185 0.0566 1.0
O O66 2 0.2806 0.3497 0.8688 1.0
O O67 2 0.3506 0.3454 0.2070 1.0
O O68 2 0.3764 0.7379 0.7640 1.0
O O69 2 0.4751 0.1472 0.2994 1.0
]
|
[0.28,0.242,0.218,0.285,0.316,0.236,0.254,0.189,0.154,0.289,0.326,0.335,0.31,0.103,0.295,0.3,0.334,0.078,0.566,0.244,1.0,0.744,0.698,0.657,0.609,0.521,0.516,0.504,0.502,0.452,0.394,0.39,0.357,0.352,0.35,0.332,0.329,0.327,0.323,0.323]
|
COD
|
2217822
|
C29H46O4
|
data_[H184C116O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [23.5680]
_cell_length_b [7.8420]
_cell_length_c [14.7840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H46C29O4]
_chemical_formula_sum '[H184 C116 O16]'
_cell_volume [2681.7617]
_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 0.0090 0.4898 0.1807 1.0
H H1 4 0.0131 0.5071 0.9258 1.0
H H2 4 0.0269 0.1725 0.8325 1.0
H H3 4 0.0286 0.9211 0.7626 1.0
H H4 4 0.0345 0.6871 0.3672 1.0
H H5 4 0.0363 0.6307 0.8579 1.0
H H6 4 0.0379 0.9380 0.4476 1.0
H H7 4 0.0384 0.5637 0.4516 1.0
H H8 4 0.0398 0.2161 0.9376 1.0
H H9 4 0.0411 0.3573 0.7183 0.591
H H10 4 0.0627 0.0414 0.7072 1.0
H H11 4 0.0627 0.5064 0.3648 1.0
H H12 4 0.0732 0.8440 0.7076 1.0
H H13 4 0.0752 0.7613 0.1562 1.0
H H14 4 0.0756 0.0557 0.5214 1.0
H H15 4 0.0765 0.8826 0.2925 1.0
H H16 4 0.0792 0.9162 0.0907 1.0
H H17 4 0.0797 0.5204 0.7378 0.591
H H18 4 0.0817 0.1413 0.3693 1.0
H H19 4 0.0865 0.7638 0.5598 1.0
H H20 4 0.0895 0.1577 0.1822 1.0
H H21 4 0.0920 0.4136 0.9232 0.409
H H22 4 0.1026 0.4613 0.6918 0.409
H H23 4 0.1060 0.7397 0.0719 1.0
H H24 4 0.1084 0.4267 0.8997 0.591
H H25 4 0.1216 0.5837 0.2660 1.0
H H26 4 0.1304 0.4756 0.5381 1.0
H H27 4 0.1312 0.5503 0.8387 0.409
H H28 4 0.1386 0.2543 0.2511 1.0
H H29 4 0.1429 0.0971 0.4272 1.0
H H30 4 0.1473 0.3792 0.7154 0.591
H H31 4 0.1515 0.3560 0.8456 0.409
H H32 4 0.1600 0.4463 0.4533 1.0
H H33 4 0.1606 0.9450 0.6264 1.0
H H34 4 0.1731 0.7348 0.7353 1.0
H H35 4 0.1801 0.8454 0.0049 1.0
H H36 4 0.1817 0.5388 0.3270 1.0
H H37 4 0.1845 0.7972 0.4027 1.0
H H38 4 0.1877 0.0116 0.2939 1.0
H H39 4 0.1907 0.9271 0.5413 1.0
H H40 4 0.1913 0.6283 0.1773 1.0
H H41 4 0.1982 0.2499 0.1500 1.0
H H42 4 0.2239 0.4374 0.9816 1.0
H H43 4 0.2278 0.7435 0.2538 1.0
H H44 4 0.2297 0.4853 0.5870 1.0
H H45 4 0.2332 0.9851 0.1590 1.0
H H46 4 0.2351 0.6283 0.5149 1.0
H H47 4 0.2410 0.0234 0.9292 1.0
H H48 4 0.2420 0.7618 0.6547 1.0
H H49 4 0.2426 0.6291 0.9795 1.0
C C50 4 0.0237 0.5164 0.8665 1.0
C C51 4 0.0567 0.2122 0.8828 1.0
C C52 4 0.0575 0.6014 0.4034 1.0
C C53 4 0.0649 0.9394 0.7436 1.0
C C54 4 0.0729 0.3916 0.8609 1.0
C C55 4 0.0768 0.4015 0.7544 0.591
C C56 4 0.0773 0.9707 0.4743 1.0
C C57 4 0.0988 0.8167 0.1189 1.0
C C58 4 0.1048 0.0813 0.8984 1.0
C C59 4 0.1058 0.0492 0.3991 1.0
C C60 4 0.1100 0.8145 0.5189 1.0
C C61 4 0.1125 0.9580 0.8280 1.0
C C62 4 0.1145 0.9176 0.3265 1.0
C C63 4 0.1172 0.6769 0.4465 1.0
C C64 4 0.1192 0.4329 0.8265 0.409
C C65 4 0.1304 0.1583 0.2092 1.0
C C66 4 0.1405 0.0804 0.9818 1.0
C C67 4 0.1465 0.7576 0.3708 1.0
C C68 4 0.1488 0.9910 0.2583 1.0
C C69 4 0.1530 0.5303 0.4980 1.0
C C70 4 0.1570 0.8699 0.1800 1.0
C C71 4 0.1582 0.6317 0.2970 1.0
C C72 4 0.1673 0.1649 0.1348 1.0
C C73 4 0.1681 0.8665 0.5793 1.0
C C74 4 0.1887 0.7120 0.2247 1.0
C C75 4 0.1894 0.9638 0.0232 1.0
C C76 4 0.1926 0.9861 0.1275 1.0
C C77 4 0.2037 0.7195 0.6259 1.0
C C78 4 0.2106 0.5842 0.5554 1.0
C C79 4 0.2463 0.0186 0.9952 1.0
O O80 4 0.1240 0.3110 0.7291 0.591
O O81 4 0.1320 0.1985 0.0445 1.0
O O82 4 0.1556 0.8677 0.8333 1.0
O O83 4 0.1776 0.6390 0.6950 1.0
O O84 4 0.0877 0.4030 0.7268 0.409
]
|
[0.545,0.572,0.388,0.44,0.152,0.573,0.555,0.452,0.2,0.307,0.554,0.892,0.396,0.279,0.732,0.347,0.88,0.761,0.696,0.179,1.0,0.393,0.295,0.261,0.184,0.163,0.162,0.152,0.145,0.139,0.13,0.124,0.117,0.108,0.1,0.096,0.094,0.091,0.09,0.083]
|
COD
|
2020550
|
C19H23NO4
|
data_[H92C76N4O16]
loop_
_atom_type_symbol
_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 [7.4290]
_cell_length_b [14.5350]
_cell_length_c [15.6750]
_cell_angle_alpha [97.5750]
_cell_angle_beta [98.9020]
_cell_angle_gamma [92.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C19NO4]
_chemical_formula_sum '[H92 C76 N4 O16]'
_cell_volume [1654.4804]
_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 0.0015 0.8892 0.7890 1.0
H H1 2 0.0105 0.3801 0.2949 1.0
H H2 2 0.0616 0.2183 0.8710 1.0
H H3 2 0.0771 0.7189 0.3579 1.0
H H4 2 0.0822 0.1655 0.5149 1.0
H H5 2 0.0875 0.1619 0.0049 1.0
H H6 2 0.0889 0.6747 0.0088 1.0
H H7 2 0.0892 0.6711 0.4942 1.0
H H8 2 0.1596 0.7232 0.6516 1.0
H H9 2 0.1741 0.2151 0.1600 1.0
H H10 2 0.1865 0.3829 0.7670 1.0
H H11 2 0.1886 0.4834 0.0263 1.0
H H12 2 0.1887 0.9942 0.5227 1.0
H H13 2 0.2074 0.8592 0.2678 1.0
H H14 2 0.2110 0.5305 0.5219 1.0
H H15 2 0.2220 0.0219 0.0230 1.0
H H16 2 0.2240 0.1130 0.7040 1.0
H H17 2 0.2374 0.3793 0.9947 1.0
H H18 2 0.2438 0.8906 0.4935 1.0
H H19 2 0.2480 0.5960 0.1920 1.0
H H20 2 0.2495 0.4528 0.8552 1.0
H H21 2 0.2668 0.6306 0.6602 1.0
H H22 2 0.2690 0.8160 0.0484 1.0
H H23 2 0.2715 0.2974 0.5605 1.0
H H24 2 0.2765 0.1212 0.1694 1.0
H H25 2 0.3182 0.4360 0.4108 1.0
H H26 2 0.3238 0.9362 0.9052 1.0
H H27 2 0.3391 0.0059 0.2730 1.0
H H28 2 0.3500 0.8757 0.3572 1.0
H H29 2 0.3506 0.5209 0.7474 1.0
H H30 2 0.3627 0.7419 0.2540 1.0
H H31 2 0.3713 0.9122 0.7589 1.0
H H32 2 0.3764 0.7265 0.6560 1.0
H H33 2 0.3770 0.4032 0.2642 1.0
H H34 2 0.3824 0.7258 0.0596 1.0
H H35 2 0.3859 0.2068 0.5667 1.0
H H36 2 0.3913 0.2160 0.1666 1.0
H H37 2 0.4080 0.3004 0.7898 1.0
H H38 2 0.4292 0.9418 0.2021 1.0
H H39 2 0.4323 0.4273 0.7087 1.0
H H40 2 0.4649 0.3829 0.1161 1.0
H H41 2 0.4667 0.8981 0.6163 1.0
H H42 2 0.4851 0.8220 0.0502 1.0
H H43 2 0.4876 0.3049 0.5624 1.0
H H44 2 0.4991 0.9898 0.5725 1.0
H H45 2 0.4992 0.5267 0.9289 1.0
C C46 2 0.0085 0.6320 0.7670 1.0
C C47 2 0.0152 0.1223 0.2729 1.0
C C48 2 0.0653 0.1546 0.4530 1.0
C C49 2 0.0670 0.6646 0.9469 1.0
C C50 2 0.0910 0.3876 0.0968 1.0
C C51 2 0.0912 0.8985 0.5933 1.0
C C52 2 0.1141 0.1606 0.8774 1.0
C C53 2 0.1172 0.9132 0.6832 1.0
C C54 2 0.1222 0.4029 0.1871 1.0
C C55 2 0.1253 0.6610 0.3680 1.0
C C56 2 0.1305 0.1272 0.9573 1.0
C C57 2 0.1333 0.6326 0.4490 1.0
C C58 2 0.1623 0.6833 0.8102 1.0
C C59 2 0.1692 0.1737 0.3178 1.0
C C60 2 0.1740 0.1097 0.8073 1.0
C C61 2 0.1880 0.6049 0.3012 1.0
C C62 2 0.1917 0.7018 0.9020 1.0
C C63 2 0.1944 0.1910 0.4098 1.0
C C64 2 0.2047 0.5490 0.4656 1.0
C C65 2 0.2090 0.0439 0.9681 1.0
C C66 2 0.2292 0.4248 0.0466 1.0
C C67 2 0.2309 0.9365 0.5444 1.0
C C68 2 0.2485 0.0233 0.8165 1.0
C C69 2 0.2551 0.5178 0.3161 1.0
C C70 2 0.2667 0.4927 0.3992 1.0
C C71 2 0.2684 0.9930 0.8978 1.0
C C72 2 0.2730 0.6982 0.6772 1.0
C C73 2 0.2852 0.1888 0.1865 1.0
C C74 2 0.2921 0.9613 0.7377 1.0
C C75 2 0.2941 0.4102 0.8094 1.0
C C76 2 0.2990 0.4514 0.2406 1.0
C C77 2 0.3386 0.8684 0.2929 1.0
C C78 2 0.3725 0.7822 0.0316 1.0
C C79 2 0.3754 0.2652 0.5419 1.0
C C80 2 0.4143 0.9572 0.6030 1.0
C C81 2 0.4146 0.4657 0.7635 1.0
C C82 2 0.4158 0.4427 0.1030 1.0
C C83 2 0.4210 0.9545 0.2650 1.0
N N84 2 0.3946 0.0157 0.6853 1.0
N N85 2 0.4025 0.5025 0.1850 1.0
O O86 2 0.1553 0.1443 0.7296 1.0
O O87 2 0.1844 0.6345 0.2220 1.0
O O88 2 0.2966 0.7189 0.7702 1.0
O O89 2 0.3051 0.2093 0.2795 1.0
O O90 2 0.3448 0.7572 0.9387 1.0
O O91 2 0.3476 0.2457 0.4485 1.0
O O92 2 0.3812 0.3386 0.8480 1.0
O O93 2 0.4333 0.7900 0.2627 1.0
]
|
[0.299,0.246,0.485,0.278,0.248,0.371,0.311,0.27,0.507,0.174,0.165,0.528,0.551,0.344,0.128,0.225,0.32,0.501,0.296,0.2,1.0,0.929,0.409,0.362,0.33,0.33,0.26,0.235,0.228,0.228,0.21,0.198,0.193,0.184,0.172,0.172,0.17,0.161,0.159,0.149]
|
COD
|
2238142
|
C10H8Cl2N2Se2Sn
|
data_[Sn4H32C40Se8N8Cl8]
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
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5174]
_cell_length_b [13.1221]
_cell_length_c [16.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH8C10Se2(NCl)2]
_chemical_formula_sum '[Sn4 H32 C40 Se8 N8 Cl8]'
_cell_volume [1372.5581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1226 0.2500 1.0
H H1 8 0.0337 0.1940 0.0087 1.0
H H2 8 0.1652 0.4350 0.3119 1.0
H H3 8 0.1933 0.4158 0.0101 1.0
H H4 8 0.2115 0.3153 0.4186 1.0
C C5 8 0.0133 0.1456 0.9647 1.0
C C6 8 0.1382 0.0109 0.8892 1.0
Se Se7 8 0.1700 0.4151 0.6401 1.0
C C8 8 0.1751 0.0808 0.9540 1.0
C C9 8 0.1780 0.1402 0.5884 1.0
C C10 8 0.2045 0.0692 0.6514 1.0
N N11 8 0.0494 0.0054 0.6620 1.0
Cl Cl12 8 0.1768 0.2441 0.1772 1.0
]
|
[0.606,0.392,0.347,0.519,0.556,0.589,0.894,0.308,0.365,0.813,0.97,0.754,0.637,0.77,0.943,0.995,0.654,0.312,0.681,0.669,1.0,0.81,0.504,0.466,0.453,0.399,0.384,0.362,0.347,0.344,0.316,0.311,0.304,0.301,0.295,0.279,0.271,0.259,0.246,0.244]
|
COD
|
1542881
|
C7H5BrO3
|
data_[H10C14Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9283]
_cell_length_b [5.9578]
_cell_length_c [15.1246]
_cell_angle_alpha [92.9250]
_cell_angle_beta [90.6200]
_cell_angle_gamma [94.7100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7BrO3]
_chemical_formula_sum '[H10 C14 Br2 O6]'
_cell_volume [352.2815]
_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 0.0548 0.1456 0.5951 1.0
H H1 2 0.0582 0.6248 0.2819 1.0
H H2 2 0.1480 0.4310 0.0770 1.0
H H3 2 0.3300 0.0160 0.9380 1.0
H H4 2 0.4733 0.7098 0.7557 1.0
C C5 2 0.0491 0.2401 0.7258 1.0
C C6 2 0.0619 0.3240 0.8902 1.0
C C7 2 0.1153 0.1055 0.6529 1.0
C C8 2 0.1362 0.1832 0.8118 1.0
C C9 2 0.2746 0.9071 0.6656 1.0
C C10 2 0.3011 0.9835 0.8217 1.0
C C11 2 0.3665 0.8453 0.7487 1.0
Br Br12 2 0.3644 0.7183 0.5660 1.0
O O13 2 0.1112 0.5025 0.1239 1.0
O O14 2 0.1583 0.2807 0.9651 1.0
O O15 2 0.4036 0.9200 0.9016 1.0
]
|
[0.408,0.66,0.206,0.558,0.447,0.367,0.521,0.318,0.44,0.355,0.303,0.251,0.414,0.493,0.335,0.286,0.792,0.338,0.87,0.884,1.0,0.962,0.95,0.878,0.847,0.78,0.772,0.736,0.68,0.66,0.648,0.628,0.6,0.589,0.571,0.542,0.539,0.53,0.528,0.524]
|
COD
|
2022470
|
C21H26ClNO
|
data_[H104C84N4Cl4O4]
loop_
_atom_type_symbol
_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 [17.9412]
_cell_length_b [10.5067]
_cell_length_c [10.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C21NClO]
_chemical_formula_sum '[H104 C84 N4 Cl4 O4]'
_cell_volume [1956.1509]
_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 0.0182 0.5027 0.7701 1.0
H H1 4 0.0212 0.6333 0.4979 1.0
H H2 4 0.1156 0.0877 0.3934 1.0
H H3 4 0.1185 0.7237 0.6213 1.0
H H4 4 0.1470 0.0540 0.1130 1.0
H H5 4 0.1649 0.1406 0.5742 1.0
H H6 4 0.1810 0.6194 0.8450 1.0
H H7 4 0.2219 0.5847 0.9771 1.0
H H8 4 0.2285 0.7226 0.9210 1.0
H H9 4 0.2600 0.6594 0.6482 1.0
H H10 4 0.2771 0.1083 0.7018 1.0
H H11 4 0.3016 0.7359 0.2316 1.0
H H12 4 0.3175 0.0092 0.9094 0.265
H H13 4 0.3218 0.5048 0.3905 0.387
H H14 4 0.3328 0.0842 0.0111 0.387
H H15 4 0.3459 0.0398 0.9999 0.348
H H16 4 0.3471 0.6556 0.6679 1.0
H H17 4 0.3546 0.5263 0.2805 0.265
H H18 4 0.3583 0.5747 0.9979 1.0
H H19 4 0.3653 0.1793 0.0434 0.348
H H20 4 0.3654 0.7102 0.9366 1.0
H H21 4 0.3667 0.5317 0.2796 0.348
H H22 4 0.3781 0.1091 0.3926 1.0
H H23 4 0.3782 0.1909 0.0489 0.265
H H24 4 0.3913 0.0286 0.6972 0.387
H H25 4 0.3939 0.5168 0.4809 0.387
H H26 4 0.3979 0.5495 0.4130 0.265
H H27 4 0.4071 0.5941 0.8782 1.0
H H28 4 0.4174 0.0477 0.6905 0.348
H H29 4 0.4284 0.0760 0.0415 0.348
H H30 4 0.4436 0.2198 0.0277 0.387
H H31 4 0.4476 0.1242 0.6877 0.265
H H32 4 0.4501 0.2444 0.4994 0.265
H H33 4 0.4517 0.1116 0.0386 0.265
H H34 4 0.4528 0.5229 0.3114 0.348
H H35 4 0.4564 0.1281 0.6949 0.387
H H36 4 0.4651 0.0060 0.7810 0.387
H H37 4 0.4750 0.2213 0.4247 0.348
H H38 4 0.4772 0.2220 0.4041 0.387
H H39 4 0.4795 0.2483 0.2769 0.348
H H40 4 0.4860 0.6547 0.6223 0.348
H H41 4 0.4895 0.2198 0.7817 0.265
H H42 4 0.4979 0.6423 0.5480 0.387
H H43 4 0.4979 0.0728 0.8038 0.265
C C44 4 0.0103 0.0714 0.3166 1.0
C C45 4 0.0133 0.7074 0.5444 1.0
C C46 4 0.0568 0.2361 0.4600 1.0
C C47 4 0.0598 0.6279 0.1878 1.0
C C48 4 0.0686 0.1255 0.3905 1.0
C C49 4 0.0716 0.7385 0.1183 1.0
C C50 4 0.1656 0.2276 0.5910 1.0
C C51 4 0.2249 0.6338 0.8996 1.0
C C52 4 0.2261 0.2231 0.1740 1.0
C C53 4 0.2306 0.0931 0.2066 1.0
C C54 4 0.2802 0.1939 0.7242 1.0
C C55 4 0.2881 0.0474 0.2901 1.0
C C56 4 0.2943 0.5933 0.8286 1.0
C C57 4 0.3014 0.6758 0.7078 1.0
C C58 4 0.3381 0.2333 0.8055 1.0
C C59 4 0.3396 0.1373 0.3365 1.0
C C60 4 0.3577 0.0414 0.9437 0.387
C C61 4 0.3627 0.6206 0.9188 1.0
C C62 4 0.3637 0.0058 0.8660 0.265
C C63 4 0.3829 0.1058 0.9991 0.348
C C64 4 0.3975 0.1410 0.8602 1.0
C C65 4 0.4098 0.0224 0.7777 0.348
C C66 4 0.4217 0.1783 -0.0000 0.265
C C67 4 0.4307 0.0692 0.7478 0.387
C C68 4 0.4611 0.2009 0.9438 0.387
C C69 4 0.4643 0.1390 0.7756 0.265
C C70 4 0.4739 0.2135 0.8598 0.348
N N71 4 0.1134 0.2046 0.0397 1.0
Cl Cl72 4 0.1313 0.5592 0.2807 1.0
O O73 4 0.1788 0.0111 0.1555 1.0
]
|
[0.215,0.235,0.218,0.317,0.304,0.338,0.11,0.235,0.526,0.383,0.217,0.406,0.559,0.492,0.458,0.264,0.712,0.742,0.286,0.623,1.0,0.643,0.529,0.508,0.45,0.378,0.305,0.276,0.198,0.178,0.163,0.148,0.132,0.126,0.123,0.119,0.116,0.116,0.114,0.11]
|
COD
|
1552480
|
C16H20N4
|
data_[H80C64N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7319]
_cell_length_b [11.3091]
_cell_length_c [16.1220]
_cell_angle_alpha [69.5990]
_cell_angle_beta [77.1680]
_cell_angle_gamma [81.0420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C4N]
_chemical_formula_sum '[H80 C64 N16]'
_cell_volume [1449.5711]
_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 2 0.0208 0.7346 0.5880 1.0
H H1 2 0.0211 0.8229 0.0941 1.0
H H2 2 0.0489 0.9349 0.4529 1.0
H H3 2 0.0509 0.9288 0.7144 1.0
H H4 2 0.0610 0.4189 0.7182 1.0
H H5 2 0.0688 0.8538 0.1710 1.0
H H6 2 0.0713 0.2523 0.5976 1.0
H H7 2 0.0743 0.3178 0.0990 1.0
H H8 2 0.0779 0.5734 0.2000 1.0
H H9 2 0.0827 0.0552 0.2036 1.0
H H10 2 0.1018 0.5984 0.5858 1.0
H H11 2 0.1067 0.3564 0.1746 1.0
H H12 2 0.1232 0.4607 0.4444 1.0
H H13 2 0.1365 0.5858 0.3577 1.0
H H14 2 0.1373 0.0466 0.3734 1.0
H H15 2 0.1505 0.1148 0.5976 1.0
H H16 2 0.1551 0.6652 0.6463 1.0
H H17 2 0.1816 0.7876 0.3813 1.0
H H18 2 0.1838 0.1741 0.6680 1.0
H H19 2 0.2265 0.2463 0.4239 1.0
H H20 2 0.2718 0.4642 0.2670 1.0
H H21 2 0.2760 0.9783 0.4941 1.0
H H22 2 0.2780 0.8368 0.7665 1.0
H H23 2 0.2902 0.8348 0.4952 1.0
H H24 2 0.2966 0.3614 0.7691 1.0
H H25 2 0.2970 0.2406 0.3246 1.0
H H26 2 0.3136 0.9989 0.2395 1.0
H H27 2 0.3315 0.8585 0.2338 1.0
H H28 2 0.3400 0.5633 0.4415 1.0
H H29 2 0.3891 0.3429 0.4970 1.0
H H30 2 0.4036 0.4770 0.9587 1.0
H H31 2 0.4128 0.5652 0.3408 1.0
H H32 2 0.4393 0.9217 0.9543 1.0
H H33 2 0.4424 0.1053 0.7218 1.0
H H34 2 0.4474 0.0376 0.3552 1.0
H H35 2 0.4498 0.5991 0.5617 1.0
H H36 2 0.4678 0.0822 0.5780 1.0
H H37 2 0.4685 0.7820 0.3562 1.0
H H38 2 0.4847 0.6523 0.6841 1.0
H H39 2 0.4947 0.7771 0.5973 1.0
C C40 2 0.0101 0.4716 0.7561 1.0
C C41 2 0.0126 0.9808 0.7544 1.0
C C42 2 0.0657 0.6525 0.6237 1.0
C C43 2 0.0892 0.5641 0.8621 1.0
C C44 2 0.1048 0.1676 0.6355 1.0
C C45 2 0.1200 0.0459 0.8657 1.0
C C46 2 0.1287 0.4854 0.8068 1.0
C C47 2 0.1380 0.9716 0.8081 1.0
C C48 2 0.1467 0.9550 0.4078 1.0
C C49 2 0.1526 0.6314 0.9781 1.0
C C50 2 0.1667 0.8786 0.3439 1.0
C C51 2 0.1889 0.5012 0.3854 1.0
C C52 2 0.1952 0.5577 0.9189 1.0
C C53 2 0.2024 0.4207 0.3248 1.0
C C54 2 0.2215 0.0962 0.9798 1.0
C C55 2 0.2364 0.0247 0.9198 1.0
C C56 2 0.2658 0.8849 0.8058 1.0
C C57 2 0.2695 0.4120 0.8073 1.0
C C58 2 0.2879 0.2917 0.3646 1.0
C C59 2 0.2880 0.9243 0.4557 1.0
C C60 2 0.3188 0.9078 0.2754 1.0
C C61 2 0.3353 0.4806 0.9194 1.0
C C62 2 0.3519 0.5157 0.3989 1.0
C C63 2 0.3635 0.9350 0.9171 1.0
C C64 2 0.3750 0.4093 0.8627 1.0
C C65 2 0.3796 0.8650 0.8601 1.0
C C66 2 0.4424 0.3878 0.4353 1.0
C C67 2 0.4431 0.9460 0.3889 1.0
C C68 2 0.4519 0.3072 0.3757 1.0
C C69 2 0.4598 0.8741 0.3233 1.0
C C70 2 0.4788 0.6690 0.1377 1.0
C C71 2 0.4931 0.2311 0.1421 1.0
N N72 2 0.0040 0.8686 0.1308 1.0
N N73 2 0.0307 0.8896 0.3004 1.0
N N74 2 0.0457 0.3608 0.1374 1.0
N N75 2 0.0537 0.4078 0.3009 1.0
N N76 2 0.1132 0.6921 0.0240 1.0
N N77 2 0.2095 0.1534 0.0276 1.0
N N78 2 0.3619 0.7293 0.1381 1.0
N N79 2 0.3941 0.3092 0.1444 1.0
]
|
[0.191,0.19,0.344,0.378,0.266,0.286,0.245,0.211,0.456,0.384,0.159,0.318,0.614,0.488,0.186,0.321,0.317,0.656,0.218,0.46,1.0,0.658,0.613,0.566,0.548,0.451,0.448,0.429,0.428,0.417,0.372,0.369,0.368,0.335,0.334,0.285,0.273,0.267,0.255,0.234]
|
COD
|
2205143
|
C17H15NOS
|
data_[H60C68S4N4O4]
loop_
_atom_type_symbol
_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 [9.5998]
_cell_length_b [10.8872]
_cell_length_c [14.4903]
_cell_angle_alpha [79.3030]
_cell_angle_beta [76.2430]
_cell_angle_gamma [80.4670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C17SNO]
_chemical_formula_sum '[H60 C68 S4 N4 O4]'
_cell_volume [1433.6903]
_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 0.0191 0.8069 0.5534 1.0
H H1 2 0.0233 0.1797 0.7524 1.0
H H2 2 0.0306 0.6364 0.3680 1.0
H H3 2 0.0309 0.0441 0.8879 1.0
H H4 2 0.0453 0.0018 0.5826 1.0
H H5 2 0.0473 0.5385 0.8313 1.0
H H6 2 0.1009 0.8776 0.0517 1.0
H H7 2 0.1123 0.7114 0.8241 1.0
H H8 2 0.1429 0.8116 0.1993 1.0
H H9 2 0.1432 0.4774 0.4649 1.0
H H10 2 0.1680 0.1165 0.2921 1.0
H H11 2 0.1868 0.1548 0.1284 1.0
H H12 2 0.2116 0.8958 0.8019 1.0
H H13 2 0.2152 0.6538 0.5341 1.0
H H14 2 0.2277 0.4679 0.1400 1.0
H H15 2 0.2966 0.3153 0.4006 1.0
H H16 2 0.3022 0.9438 0.3617 1.0
H H17 2 0.3391 0.0190 0.0338 1.0
H H18 2 0.3415 0.3115 0.2380 1.0
H H19 2 0.3792 0.5134 0.7032 1.0
H H20 2 0.3952 0.5419 0.9834 1.0
H H21 2 0.4030 0.9027 0.8702 1.0
H H22 2 0.4116 0.6335 0.2470 1.0
H H23 2 0.4292 0.0263 0.6789 1.0
H H24 2 0.4310 0.3485 0.8130 1.0
H H25 2 0.4373 0.6950 0.5442 1.0
H H26 2 0.4643 0.8867 0.5774 1.0
H H27 2 0.4788 0.8491 0.1016 1.0
H H28 2 0.4916 0.5327 0.3778 1.0
H H29 2 0.4942 0.7257 0.9608 1.0
C C30 2 0.0140 0.8715 0.1019 1.0
C C31 2 0.0439 0.3538 0.8673 1.0
C C32 2 0.0491 0.7972 0.1923 1.0
C C33 2 0.0870 0.4671 0.8671 1.0
C C34 2 0.0925 0.5707 0.3415 1.0
C C35 2 0.1091 0.8234 0.5578 1.0
C C36 2 0.1174 0.5671 0.2446 1.0
C C37 2 0.1247 0.9397 0.5760 1.0
C C38 2 0.1603 0.4756 0.3992 1.0
C C39 2 0.1897 0.7135 0.8518 1.0
C C40 2 0.1902 0.4802 0.9193 1.0
C C41 2 0.2105 0.4702 0.2057 1.0
C C42 2 0.2258 0.7322 0.5464 1.0
C C43 2 0.2305 0.0623 0.2536 1.0
C C44 2 0.2413 0.0852 0.1562 1.0
C C45 2 0.2437 0.6058 0.9054 1.0
C C46 2 0.2489 0.8239 0.8385 1.0
C C47 2 0.2520 0.3791 0.3611 1.0
C C48 2 0.2576 0.9649 0.5844 1.0
C C49 2 0.2710 0.0927 0.6039 1.0
C C50 2 0.2780 0.3765 0.2643 1.0
C C51 2 0.3115 0.9596 0.2954 1.0
C C52 2 0.3329 0.0048 0.0999 1.0
C C53 2 0.3578 0.6130 0.9462 1.0
C C54 2 0.3578 0.7567 0.5529 1.0
C C55 2 0.3628 0.8281 0.8793 1.0
C C56 2 0.3741 0.8716 0.5723 1.0
C C57 2 0.3770 0.1006 0.6555 1.0
C C58 2 0.4057 0.2119 0.6724 1.0
C C59 2 0.4062 0.8807 0.2383 1.0
C C60 2 0.4161 0.9028 0.1403 1.0
C C61 2 0.4171 0.7231 0.9330 1.0
C C62 2 0.4323 0.4401 0.6758 1.0
C C63 2 0.4946 0.3473 0.7501 1.0
S S64 2 0.1096 0.2126 0.9310 1.0
S S65 2 0.3126 0.3580 0.6366 1.0
N N66 2 0.0501 0.6655 0.1836 1.0
N N67 2 0.4920 0.7754 0.2804 1.0
O O68 2 0.1885 0.1849 0.5765 1.0
O O69 2 0.2436 0.3902 0.9717 1.0
]
|
[0.258,0.212,0.268,0.25,0.298,0.196,0.2,0.357,0.281,0.401,0.262,0.263,0.281,0.265,0.216,0.213,0.125,0.347,0.284,0.465,1.0,0.436,0.407,0.399,0.374,0.295,0.27,0.256,0.213,0.212,0.203,0.2,0.197,0.185,0.17,0.17,0.165,0.158,0.146,0.141]
|
COD
|
2214210
|
C7H78Co2Mo14N21NaO66
|
data_[Na2Co4Mo28H156C14N42O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
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 [18.8190]
_cell_length_b [10.5810]
_cell_length_c [19.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCo2Mo14H78C7(N7O22)3]
_chemical_formula_sum '[Na2 Co4 Mo28 H156 C14 N42 O132]'
_cell_volume [3871.6561]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0000 0.0000 1.0
Co Co1 4 0.1152 0.5765 0.8978 1.0
Mo Mo2 4 0.1628 0.5837 0.1466 1.0
Mo Mo3 4 0.2126 0.7241 0.2914 1.0
Mo Mo4 4 0.2329 0.0963 0.7902 1.0
Mo Mo5 4 0.2970 0.5847 0.4333 1.0
Mo Mo6 4 0.3321 0.5121 0.1779 1.0
Mo Mo7 4 0.3399 0.2060 0.9389 1.0
Mo Mo8 4 0.4192 0.1200 0.8210 1.0
H H9 4 0.0002 0.5573 0.8611 1.0
H H10 4 0.0015 0.1459 0.2846 1.0
H H11 4 0.0022 0.6812 0.8280 1.0
H H12 4 0.0119 0.6964 0.5891 1.0
H H13 4 0.0256 0.6646 0.5257 1.0
H H14 4 0.0286 0.5673 0.6757 1.0
H H15 4 0.0315 0.6172 0.2830 1.0
H H16 4 0.0616 0.0148 0.9204 1.0
H H17 4 0.0770 0.1195 0.4321 1.0
H H18 4 0.0893 0.0200 0.5008 1.0
H H19 4 0.0918 0.0234 0.3012 1.0
H H20 4 0.0926 0.7055 0.4391 1.0
H H21 4 0.1078 0.6280 0.6779 1.0
H H22 4 0.1108 0.1115 0.1524 1.0
H H23 4 0.1182 0.5098 0.3877 1.0
H H24 4 0.1225 0.1381 0.3452 1.0
H H25 4 0.1233 0.7239 0.9962 1.0
H H26 4 0.1342 0.2450 0.1476 1.0
H H27 4 0.1474 0.5386 0.5818 1.0
H H28 4 0.1951 0.0046 0.0357 1.0
H H29 4 0.2022 0.1996 0.5768 1.0
H H30 4 0.2252 0.5062 0.9934 1.0
H H31 4 0.2273 0.2049 0.0322 1.0
H H32 4 0.2468 0.5318 0.9381 1.0
H H33 4 0.2825 0.0292 0.2233 1.0
H H34 4 0.3054 0.1627 0.2172 1.0
H H35 4 0.3232 0.6286 0.6625 1.0
H H36 4 0.3450 0.6036 0.8749 1.0
H H37 4 0.3648 0.0315 0.3685 1.0
H H38 4 0.3750 0.5977 0.6180 1.0
H H39 4 0.3842 0.2087 0.1475 1.0
H H40 4 0.4026 0.7406 0.3268 1.0
H H41 4 0.4099 0.6289 0.0710 0.5
H H42 4 0.4112 0.1044 0.1095 1.0
H H43 4 0.4377 0.0766 0.5511 1.0
H H44 4 0.4449 0.7232 0.0329 0.5
H H45 4 0.4572 0.0833 0.3146 1.0
H H46 4 0.4638 0.7255 0.7938 1.0
H H47 4 0.4801 0.1389 0.5186 1.0
H H48 4 0.4967 0.5191 0.7865 1.0
C C49 4 0.1687 0.1360 0.0888 1.0
C C50 4 0.3473 0.0494 0.1641 1.0
C C51 4 0.4223 0.5810 0.8290 1.0
C C52 4 0.4765 0.5570 0.0158 0.5
N N53 4 0.1343 0.1675 0.1347 1.0
N N54 4 0.1706 0.0209 0.0664 1.0
N N55 4 0.2033 0.2236 0.0629 1.0
N N56 4 0.3072 0.0844 0.2063 1.0
N N57 4 0.3486 0.5740 0.6460 1.0
N N58 4 0.3716 0.5472 0.8612 1.0
N N59 4 0.3851 0.1298 0.1373 1.0
N N60 4 0.4305 0.7032 0.8149 1.0
N N61 4 0.4383 0.6460 0.0436 0.5
N N62 4 0.4635 0.0043 0.3075 1.0
N N63 4 0.4687 0.0622 0.5260 1.0
O O64 4 0.0030 0.1593 0.2386 1.0
O O65 4 0.0144 0.6041 0.8291 1.0
O O66 4 0.0197 0.1782 0.9569 1.0
O O67 4 0.0675 0.0433 0.4582 1.0
O O68 4 0.0746 0.5775 0.6733 1.0
O O69 4 0.0768 0.5417 0.3912 1.0
O O70 4 0.0851 0.5101 0.1010 1.0
O O71 4 0.0921 0.7267 0.9603 1.0
O O72 4 0.1292 0.6644 0.2197 1.0
O O73 4 0.1321 0.0711 0.3324 1.0
O O74 4 0.1561 0.1071 0.7242 1.0
O O75 4 0.1561 0.7090 0.8388 1.0
O O76 4 0.1733 0.7153 0.0994 1.0
O O77 4 0.2043 0.5356 0.3437 1.0
O O78 4 0.2183 0.5556 0.9619 1.0
O O79 4 0.2293 0.2267 0.8430 1.0
O O80 4 0.2337 0.0242 0.6215 1.0
O O81 4 0.2389 0.6519 0.7483 1.0
O O82 4 0.2396 0.6598 0.4755 1.0
O O83 4 0.2534 0.5821 0.2332 1.0
O O84 4 0.2766 0.0830 0.9667 1.0
O O85 4 0.2994 0.7066 0.3606 1.0
O O86 4 0.3049 0.1576 0.4644 1.0
O O87 4 0.3070 0.1456 0.7460 1.0
O O88 4 0.3355 0.0496 0.8687 1.0
O O89 4 0.3473 0.6553 0.1447 1.0
O O90 4 0.3756 0.0949 0.6354 1.0
O O91 4 0.3843 0.6113 0.4815 1.0
O O92 4 0.3850 0.2345 0.3678 1.0
O O93 4 0.4039 0.5263 0.2629 1.0
O O94 4 0.4182 0.1735 0.0009 1.0
O O95 4 0.4597 0.2172 0.7713 1.0
O O96 4 0.4892 0.0647 0.8844 1.0
]
|
[0.43,0.486,0.32,0.123,0.469,0.52,0.286,0.705,0.186,0.343,0.619,0.863,0.936,0.803,0.615,0.604,0.489,0.42,0.753,0.52,1.0,0.339,0.294,0.257,0.25,0.243,0.215,0.209,0.206,0.197,0.192,0.158,0.151,0.15,0.144,0.142,0.127,0.123,0.113,0.113]
|
COD
|
2013665
|
C5H13ClN2O2
|
data_[H52C20N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1099]
_cell_length_b [8.8472]
_cell_length_c [11.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C5N2ClO2]
_chemical_formula_sum '[H52 C20 N8 Cl4 O8]'
_cell_volume [832.8377]
_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 0.0285 0.7225 0.7375 1.0
H H1 4 0.1013 0.6129 0.9397 1.0
H H2 4 0.1126 0.6100 0.6809 1.0
H H3 4 0.1496 0.7310 0.1681 1.0
H H4 4 0.1769 0.0180 0.3922 1.0
H H5 4 0.1883 0.6432 0.4320 1.0
H H6 4 0.2654 0.1140 0.9519 1.0
H H7 4 0.2745 0.5703 0.0224 1.0
H H8 4 0.3130 0.2410 0.7840 1.0
H H9 4 0.3551 0.6845 0.5031 1.0
H H10 4 0.3733 0.5280 0.8012 1.0
H H11 4 0.4230 0.6933 0.7786 1.0
H H12 4 0.4740 0.6130 0.9184 1.0
C C13 4 0.1218 0.6986 0.7227 1.0
C C14 4 0.1976 0.5734 0.9333 1.0
C C15 4 0.2765 0.6660 0.4224 1.0
C C16 4 0.3272 0.5383 0.3517 1.0
C C17 4 0.3971 0.6253 0.8369 1.0
N N18 4 0.2497 0.6852 0.8529 1.0
N N19 4 0.3087 0.0964 0.8973 1.0
Cl Cl20 4 0.1436 0.1918 0.0940 1.0
O O21 4 0.3691 0.2241 0.8569 1.0
O O22 4 0.3807 0.5575 0.2649 1.0
]
|
[0.426,0.386,0.283,0.457,0.294,0.255,0.645,0.453,0.41,0.512,0.301,0.446,0.389,0.231,0.341,0.745,0.221,0.564,0.656,0.417,1.0,0.84,0.706,0.706,0.695,0.695,0.656,0.655,0.606,0.593,0.548,0.541,0.529,0.496,0.487,0.457,0.456,0.443,0.428,0.36]
|
COD
|
2204868
|
C13H17BrO
|
data_[H68C52Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.2690]
_cell_length_b [16.0850]
_cell_length_c [5.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H17C13BrO]
_chemical_formula_sum '[H68 C52 Br4 O4]'
_cell_volume [1222.4950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0033 0.1353 0.5090 1.0
H H1 4 0.0140 0.6260 0.9190 1.0
H H2 4 0.0277 0.6598 0.4193 1.0
H H3 4 0.0453 0.0753 0.0579 1.0
H H4 4 0.0548 0.3980 0.2937 1.0
H H5 4 0.0760 0.7910 0.4691 1.0
H H6 4 0.0921 0.8787 0.3425 1.0
H H7 4 0.1042 0.5151 0.7779 1.0
H H8 4 0.1180 0.2810 0.0800 1.0
H H9 4 0.1189 0.1443 0.9511 1.0
H H10 4 0.1371 0.1102 0.2102 1.0
H H11 4 0.1582 0.7343 0.1656 1.0
H H12 4 0.1611 0.7171 0.8902 1.0
H H13 4 0.1752 0.8997 0.8537 1.0
H H14 4 0.1858 0.5989 0.4152 1.0
H H15 4 0.1963 0.9952 0.5556 1.0
H H16 4 0.2250 0.4087 0.8119 1.0
C C17 4 0.0119 0.3481 0.2745 1.0
C C18 4 0.0188 0.1919 0.1890 1.0
C C19 4 0.0418 0.8383 0.3955 1.0
C C20 4 0.0595 0.6406 0.0641 1.0
C C21 4 0.0766 0.2727 0.2293 1.0
C C22 4 0.0859 0.1246 0.0938 1.0
C C23 4 0.1159 0.7224 0.0271 1.0
C C24 4 0.1333 0.5702 0.0936 1.0
C C25 4 0.1450 0.5117 0.9138 1.0
C C26 4 0.1935 0.5609 0.2894 1.0
C C27 4 0.2169 0.4480 0.9343 1.0
C C28 4 0.2242 0.9425 0.8678 1.0
C C29 4 0.2367 0.9991 0.6921 1.0
Br Br30 4 0.1716 0.2592 0.4931 1.0
O O31 4 0.0479 0.7896 0.9903 1.0
]
|
[0.36,0.36,0.741,0.122,0.741,0.298,0.192,0.16,0.765,0.42,0.463,0.42,0.415,0.728,0.522,0.522,0.182,0.384,0.384,0.731,1.0,0.984,0.93,0.925,0.918,0.907,0.861,0.784,0.773,0.735,0.713,0.679,0.667,0.65,0.637,0.628,0.595,0.595,0.593,0.486]
|
COD
|
2020053
|
C6H18ClCoN6O4
|
data_[Co4H72C24N24Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7500]
_cell_length_b [11.9500]
_cell_length_c [8.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CoH18C6N6ClO4]
_chemical_formula_sum '[Co4 H72 C24 N24 Cl4 O16]'
_cell_volume [1243.4931]
_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 0.8780 0.7169 1.0
H H1 4 0.0115 0.7114 0.3402 1.0
H H2 4 0.0269 0.2602 0.1510 1.0
H H3 4 0.0278 0.2556 0.6829 1.0
H H4 4 0.0298 0.7090 0.8325 1.0
H H5 4 0.0479 0.8815 0.6351 1.0
H H6 4 0.0487 0.8876 0.8011 1.0
H H7 4 0.0637 0.4294 0.2259 1.0
H H8 4 0.0692 0.4007 0.3874 1.0
H H9 4 0.1098 0.1056 0.2669 1.0
H H10 4 0.1243 0.7896 0.0189 1.0
H H11 4 0.1360 0.1755 0.4180 1.0
H H12 4 0.1503 0.5843 0.7143 1.0
H H13 4 0.1671 0.1781 0.0390 1.0
H H14 4 0.1675 0.6655 0.5714 1.0
H H15 4 0.1854 0.4188 0.0324 1.0
H H16 4 0.1948 0.9550 0.9611 1.0
H H17 4 0.2070 0.6281 0.9468 1.0
H H18 4 0.2385 0.7928 0.1182 1.0
C C19 4 0.0438 0.2669 0.2602 1.0
C C20 4 0.0525 0.7293 0.7284 1.0
C C21 4 0.1312 0.1801 0.3066 1.0
C C22 4 0.1577 0.6634 0.6824 1.0
C C23 4 0.2084 0.7938 0.0139 1.0
C C24 4 0.2453 0.1946 0.0740 1.0
N N25 4 0.0796 0.8521 0.7200 1.0
N N26 4 0.0915 0.3790 0.2935 1.0
N N27 4 0.2279 0.0365 0.6893 1.0
N N28 4 0.2413 0.8703 0.4941 1.0
N N29 4 0.2434 0.2163 0.2418 1.0
N N30 4 0.2437 0.8989 0.9362 1.0
Cl Cl31 2 0.0000 0.0129 0.0000 1.0
Cl Cl32 2 0.0000 0.5029 0.0000 1.0
O O33 4 0.1360 0.0747 0.6474 1.0
O O34 4 0.1508 0.8616 0.4255 1.0
O O35 4 0.1684 0.3839 0.5810 1.0
O O36 4 0.1906 0.5976 0.2855 1.0
]
|
[0.356,0.744,0.744,0.533,0.533,0.223,0.201,0.199,0.201,0.199,0.479,0.235,0.631,0.235,0.452,0.635,0.493,0.479,0.599,0.6,1.0,0.829,0.752,0.698,0.668,0.599,0.581,0.573,0.564,0.561,0.497,0.444,0.442,0.441,0.441,0.428,0.423,0.421,0.412,0.411]
|
COD
|
2235484
|
C16H14N2O2
|
data_[H56C64N8O8]
loop_
_atom_type_symbol
_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 [24.2707]
_cell_length_b [5.1322]
_cell_length_c [10.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H7C8NO]
_chemical_formula_sum '[H56 C64 N8 O8]'
_cell_volume [1310.2935]
_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 0.0196 0.1061 0.0242 1.0
H H1 4 0.0266 0.6658 0.3426 1.0
H H2 4 0.0488 0.5762 0.7732 1.0
H H3 4 0.0558 0.1348 0.4531 1.0
H H4 4 0.0606 0.0087 0.2193 1.0
H H5 4 0.0947 0.5753 0.0128 1.0
H H6 4 0.1185 0.4935 0.4719 1.0
H H7 4 0.1241 0.5602 0.2244 1.0
H H8 4 0.1289 0.7458 0.7055 1.0
H H9 4 0.1298 0.2843 0.8635 1.0
H H10 4 0.1869 0.2423 0.2877 1.0
H H11 4 0.2003 0.0410 0.7096 1.0
H H12 4 0.2247 0.8290 0.9290 1.0
H H13 4 0.2463 0.8681 0.2442 1.0
C C14 4 0.0056 0.9677 0.0748 1.0
C C15 4 0.0097 0.7064 0.2636 1.0
C C16 4 0.0300 0.9097 0.1903 1.0
C C17 4 0.0352 0.4376 0.7223 1.0
C C18 4 0.0394 0.1759 0.5325 1.0
C C19 4 0.0607 0.3803 0.6056 1.0
C C20 4 0.1073 0.5307 0.5565 1.0
C C21 4 0.1210 0.4483 0.0383 1.0
C C22 4 0.1356 0.7147 0.6179 1.0
C C23 4 0.1381 0.4387 0.1643 1.0
C C24 4 0.1417 0.2751 0.9495 1.0
C C25 4 0.1756 0.2502 0.2014 1.0
C C26 4 0.1777 0.8707 0.5492 1.0
C C27 4 0.1800 0.0872 0.9862 1.0
C C28 4 0.1972 0.0712 0.1142 1.0
C C29 4 0.2370 0.8785 0.1567 1.0
N N30 4 0.2031 0.0483 0.6264 1.0
N N31 4 0.2404 0.2218 0.5768 1.0
O O32 4 0.1873 0.8510 0.4354 1.0
O O33 4 0.1998 0.9223 0.8957 1.0
]
|
[0.828,0.423,0.408,0.308,0.825,0.397,0.832,0.402,0.821,0.244,0.441,0.224,0.603,0.102,0.269,0.869,0.419,0.551,0.642,0.634,1.0,0.471,0.308,0.263,0.205,0.194,0.173,0.163,0.148,0.135,0.135,0.132,0.129,0.121,0.117,0.113,0.1,0.097,0.09,0.09]
|
COD
|
2219167
|
C13H9MnN5O2
|
data_[Mn16H144C208N80O32]
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 [I4_1/acd]
_cell_length_a [19.1240]
_cell_length_b [19.1240]
_cell_length_c [14.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [MnH9C13N5O2]
_chemical_formula_sum '[Mn16 H144 C208 N80 O32]'
_cell_volume [5453.7266]
_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
[
Mn Mn0 16 0.1906 0.1906 0.7500 1.0
H H1 32 0.0011 0.1046 0.0116 1.0
H H2 32 0.0813 0.1921 0.2332 1.0
H H3 32 0.0985 0.1382 0.0945 1.0
H H4 32 0.1082 0.1256 0.5674 1.0
H H5 16 0.1420 0.2500 0.3750 1.0
C C6 32 0.0042 0.1263 0.5670 1.0
C C7 32 0.0242 0.1893 0.7279 1.0
C C8 32 0.0415 0.2243 0.8136 1.0
C C9 32 0.0434 0.1783 0.1985 1.0
C C10 32 0.0536 0.1462 0.1162 1.0
C C11 32 0.0696 0.1390 0.6011 1.0
C C12 16 0.1906 0.2500 0.3750 1.0
N N13 32 0.0804 0.1696 0.6804 1.0
N N14 32 0.1082 0.2334 0.8347 1.0
N N15 16 0.0036 0.2500 0.3750 1.0
O O16 32 0.2054 0.2182 0.0769 1.0
]
|
[0.328,0.145,0.322,0.469,0.463,0.469,0.681,0.453,0.539,0.132,0.266,0.702,0.355,0.546,0.602,0.705,0.841,0.223,0.383,0.266,1.0,0.924,0.702,0.689,0.661,0.531,0.52,0.457,0.444,0.408,0.373,0.366,0.362,0.324,0.31,0.298,0.275,0.261,0.258,0.256]
|
COD
|
2237969
|
C24H25N3O2S2
|
data_[H100C96S8N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1342]
_cell_length_b [9.2874]
_cell_length_c [27.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H25C24S2N3O2]
_chemical_formula_sum '[H100 C96 S8 N12 O8]'
_cell_volume [2294.3416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0094 0.3022 0.1857 1.0
H H1 4 0.0483 0.6177 0.6598 0.31
H H2 4 0.0588 0.9016 0.1997 1.0
H H3 4 0.0593 0.2784 0.8320 0.69
H H4 4 0.0598 0.2074 0.3562 1.0
H H5 4 0.0757 0.7688 0.9006 1.0
H H6 4 0.0798 0.2224 0.8262 0.31
H H7 4 0.0926 0.0895 0.5227 1.0
H H8 4 0.0930 0.9641 0.0410 1.0
H H9 4 0.1113 0.3134 0.6558 1.0
H H10 4 0.1145 0.1198 0.8387 0.69
H H11 4 0.1147 0.0682 0.8466 0.31
H H12 4 0.1161 0.9684 0.3609 1.0
H H13 4 0.1165 0.2224 0.4513 1.0
H H14 4 0.1180 0.6285 0.8717 1.0
H H15 4 0.1351 0.0477 0.6052 1.0
H H16 4 0.1379 0.7795 0.8467 1.0
H H17 4 0.1546 0.9071 0.7494 1.0
H H18 4 0.1764 0.0941 0.2392 1.0
H H19 4 0.1838 0.4671 0.0259 1.0
H H20 4 0.1903 0.3791 0.2389 1.0
H H21 4 0.2059 0.5986 0.0978 1.0
H H22 4 0.2111 0.0711 0.0623 1.0
H H23 4 0.2130 0.8927 0.6951 1.0
H H24 4 0.2147 0.2490 0.8545 0.69
H H25 4 0.2295 0.4430 0.4526 1.0
H H26 4 0.2412 0.1406 0.7544 1.0
H H27 4 0.2463 0.3803 0.7415 1.0
C C28 4 0.0060 0.1415 0.3378 1.0
C C29 4 0.0091 0.2090 0.9903 1.0
C C30 4 0.0329 0.3994 0.1878 1.0
C C31 4 0.0411 0.9987 0.3401 1.0
C C32 4 0.0490 0.1490 0.8487 0.31
C C33 4 0.0493 0.2112 0.9042 1.0
C C34 4 0.0761 0.2144 0.6518 1.0
C C35 4 0.0780 0.7236 0.8687 1.0
C C36 4 0.0784 0.9863 0.1168 1.0
C C37 4 0.0804 0.1451 0.7020 1.0
C C38 4 0.1084 0.6899 0.1915 1.0
C C39 4 0.1100 0.0401 0.0649 1.0
C C40 4 0.1160 0.2150 0.8526 0.69
C C41 4 0.1392 0.1784 0.5237 1.0
C C42 4 0.1416 0.4449 0.2189 1.0
C C43 4 0.1463 0.8491 0.1891 1.0
C C44 4 0.1530 0.2585 0.4809 1.0
C C45 4 0.1792 0.5898 0.2204 1.0
C C46 4 0.1804 0.1395 0.6145 1.0
C C47 4 0.1940 0.2296 0.5676 1.0
C C48 4 0.2197 0.3900 0.4816 1.0
C C49 4 0.2283 0.5571 0.0251 1.0
C C50 4 0.2285 0.0987 0.7215 1.0
C C51 4 0.2301 0.9362 0.7268 1.0
C C52 4 0.2412 0.6361 0.0682 1.0
S S53 4 0.0118 0.6892 0.4463 1.0
S S54 4 0.1170 0.1096 0.9518 1.0
N N55 4 0.0440 0.8048 0.5824 1.0
N N56 4 0.0669 0.8047 0.5321 1.0
N N57 4 0.1760 0.8941 0.1375 1.0
O O58 4 0.0280 0.6260 0.7740 1.0
O O59 4 0.0350 0.5239 0.3626 1.0
]
|
[0.244,0.244,0.238,0.152,0.216,0.13,0.241,0.241,0.224,0.155,0.312,0.263,0.155,0.263,0.351,0.368,0.265,0.351,0.324,0.265,1.0,0.976,0.881,0.648,0.553,0.518,0.469,0.469,0.428,0.419,0.418,0.406,0.406,0.401,0.37,0.365,0.358,0.357,0.345,0.34]
|
COD
|
2218036
|
C26H32CoN2O14S2
|
data_[Co2H64C52S4N4O28]
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 [P2_1/c]
_cell_length_a [6.3216]
_cell_length_b [35.2110]
_cell_length_c [9.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH32C26S2(NO7)2]
_chemical_formula_sum '[Co2 H64 C52 S4 N4 O28]'
_cell_volume [1556.4291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0152 0.5310 0.7484 1.0
H H2 4 0.1454 0.6115 0.9059 1.0
H H3 4 0.1480 0.6003 0.5362 1.0
H H4 4 0.1844 0.1967 0.4050 1.0
H H5 4 0.2183 0.5392 0.4022 1.0
H H6 4 0.2233 0.6758 0.9140 1.0
H H7 4 0.2544 0.2500 0.5552 1.0
H H8 4 0.2616 0.1320 0.4089 1.0
H H9 4 0.2869 0.1192 0.0601 1.0
H H10 4 0.2924 0.5325 0.8203 1.0
H H11 4 0.3267 0.0392 0.3007 1.0
H H12 4 0.3810 0.1836 0.0801 1.0
H H13 4 0.3816 0.7368 0.5809 1.0
H H14 4 0.4170 0.5389 0.6020 1.0
H H15 4 0.4568 0.6443 0.5881 1.0
H H16 4 0.4681 0.0344 0.2355 1.0
C C17 4 0.0231 0.2027 0.0138 1.0
C C18 4 0.0234 0.6924 0.0021 1.0
C C19 4 0.0634 0.1154 0.5009 1.0
C C20 4 0.0798 0.6285 0.9446 1.0
C C21 4 0.0864 0.2429 0.0248 1.0
C C22 4 0.1026 0.6260 0.5216 1.0
C C23 4 0.1189 0.1795 0.4431 1.0
C C24 4 0.1242 0.6669 0.9483 1.0
C C25 4 0.1566 0.1372 0.0336 1.0
C C26 4 0.1645 0.1409 0.4448 1.0
C C27 4 0.2129 0.1757 0.0475 1.0
C C28 4 0.2302 0.6907 0.5366 1.0
C C29 4 0.2877 0.6523 0.5538 1.0
S S30 4 0.1083 0.0662 0.4975 1.0
N N31 4 0.0829 0.7312 0.0063 1.0
O O32 4 0.1169 0.5346 0.7207 1.0
O O33 4 0.1614 0.5516 0.1754 1.0
O O34 4 0.1846 0.0510 0.6711 1.0
O O35 4 0.2951 0.5259 0.5016 1.0
O O36 4 0.3079 0.0386 0.2024 1.0
O O37 4 0.3345 0.0614 0.4945 1.0
O O38 4 0.4171 0.7155 0.5667 1.0
]
|
[0.056,0.158,0.158,0.112,0.743,0.463,0.94,0.778,0.775,0.177,0.822,0.473,0.671,0.608,0.673,0.209,0.209,0.329,0.749,0.426,1.0,0.777,0.715,0.274,0.253,0.105,0.103,0.097,0.093,0.093,0.089,0.085,0.085,0.081,0.079,0.079,0.074,0.067,0.065,0.062]
|
COD
|
2012520
|
C12H11N3O2S
|
data_[H44C48S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2190]
_cell_length_b [12.1630]
_cell_length_c [16.9165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12SN3O2]
_chemical_formula_sum '[H44 C48 S4 N12 O8]'
_cell_volume [1199.0659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0037 0.1203 0.7185 1.0
H H1 4 0.0471 0.1231 0.5691 1.0
H H2 4 0.1290 0.0312 0.7857 1.0
H H3 4 0.1306 0.0223 0.6935 1.0
H H4 4 0.1393 0.2258 0.9000 1.0
H H5 4 0.1490 0.1008 0.1893 1.0
H H6 4 0.1669 0.6003 0.5817 1.0
H H7 4 0.2585 0.0151 0.0656 1.0
H H8 4 0.2586 0.6984 0.3394 1.0
H H9 4 0.3004 0.5544 0.9952 1.0
H H10 4 0.4146 0.1981 0.6472 1.0
C C11 4 0.0416 0.0437 0.7272 1.0
C C12 4 0.0454 0.1599 0.5207 1.0
C C13 4 0.1735 0.0225 0.2975 1.0
C C14 4 0.2365 0.0886 0.2457 1.0
C C15 4 0.2440 0.2257 0.5238 1.0
C C16 4 0.2572 0.2208 0.9520 1.0
C C17 4 0.2677 0.5635 0.5575 1.0
C C18 4 0.3707 0.6531 0.4614 1.0
C C19 4 0.3783 0.7041 0.3908 1.0
C C20 4 0.4250 0.2345 0.6003 1.0
C C21 4 0.4506 0.1610 0.9619 1.0
C C22 4 0.4923 0.5773 0.1130 1.0
S S23 4 0.4995 0.6478 0.2027 1.0
N N24 4 0.1309 0.6509 0.0462 1.0
N N25 4 0.3070 0.5867 0.0412 1.0
N N26 4 0.3288 0.0164 0.3800 1.0
O O27 4 0.1999 0.5880 0.4698 1.0
O O28 4 0.4976 0.6005 0.5974 1.0
]
|
[0.299,0.319,0.247,0.291,0.169,0.616,0.124,0.274,0.616,0.404,0.258,0.219,0.203,0.173,0.297,0.37,0.249,0.479,0.204,0.498,1.0,0.512,0.366,0.338,0.319,0.273,0.27,0.253,0.222,0.211,0.192,0.184,0.174,0.161,0.135,0.135,0.132,0.13,0.125,0.121]
|
COD
|
2007271
|
C18H24N4
|
data_[H48C36N8]
loop_
_atom_type_symbol
_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 [6.5694]
_cell_length_b [8.9170]
_cell_length_c [13.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9N2]
_chemical_formula_sum '[H48 C36 N8]'
_cell_volume [797.7002]
_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 0.0420 0.6795 0.0712 1.0
H H1 4 0.0620 0.6890 0.7234 1.0
H H2 4 0.0720 0.1540 0.6249 1.0
H H3 4 0.2260 0.5200 0.4395 1.0
H H4 4 0.2320 0.0088 0.4721 1.0
H H5 4 0.2520 0.2470 0.5928 1.0
H H6 4 0.2730 0.5775 0.6092 1.0
H H7 4 0.2810 0.7001 0.4521 1.0
H H8 4 0.3580 0.5293 0.2755 1.0
H H9 4 0.3840 0.7061 0.3002 1.0
H H10 4 0.4870 0.5250 0.8622 1.0
H H11 4 0.4930 0.6511 0.5981 1.0
C C12 4 0.0513 0.2379 0.2946 1.0
C C13 4 0.0635 0.1622 0.3833 1.0
C C14 4 0.1986 0.2162 0.2296 1.0
C C15 4 0.2223 0.0627 0.4091 1.0
C C16 4 0.3366 0.5947 0.4639 1.0
C C17 4 0.3632 0.1178 0.2561 1.0
C C18 4 0.3707 0.0420 0.3453 1.0
C C19 4 0.3953 0.5697 0.5729 1.0
C C20 4 0.4585 0.6076 0.3047 1.0
N N21 4 0.1909 0.2034 0.6427 1.0
N N22 4 0.4835 0.0798 0.0899 1.0
]
|
[0.206,0.268,0.282,0.491,0.523,0.233,0.247,0.187,0.314,0.265,0.323,0.4,0.439,0.151,0.571,0.441,0.889,0.509,0.802,0.896,1.0,0.915,0.911,0.791,0.739,0.684,0.667,0.433,0.353,0.341,0.335,0.334,0.327,0.297,0.282,0.241,0.234,0.228,0.203,0.193]
|
COD
|
2218885
|
C14H6Cl4CuO4
|
data_[Cu4H24C56Cl16O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1564]
_cell_length_b [12.4746]
_cell_length_c [14.7296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH6C14(ClO)4]
_chemical_formula_sum '[Cu4 H24 C56 Cl16 O16]'
_cell_volume [1498.7048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0472 0.1917 0.9233 1.0
H H2 8 0.1431 0.5829 0.2943 1.0
H H3 8 0.1969 0.7195 0.5007 1.0
C C4 8 0.0156 0.1230 0.9061 1.0
C C5 8 0.0719 0.5410 0.3285 1.0
C C6 8 0.0807 0.0793 0.1486 1.0
C C7 8 0.1193 0.0610 0.8569 1.0
C C8 8 0.1397 0.5837 0.5689 1.0
C C9 8 0.1929 0.0203 0.0952 1.0
C C10 8 0.2396 0.6522 0.5141 1.0
Cl Cl11 8 0.1404 0.2046 0.1876 1.0
Cl Cl12 8 0.1846 0.6067 0.8303 1.0
O O13 8 0.1233 0.1316 0.4825 1.0
O O14 8 0.1670 0.5623 0.0735 1.0
]
|
[0.284,0.406,0.158,0.248,0.488,0.336,0.207,0.555,0.306,0.583,0.56,0.341,0.466,0.767,0.505,0.467,0.553,0.658,0.348,0.368,1.0,0.938,0.805,0.754,0.463,0.434,0.432,0.431,0.414,0.337,0.314,0.293,0.286,0.285,0.282,0.269,0.263,0.261,0.249,0.241]
|
COD
|
2228900
|
C10H18Cl4CuN4
|
data_[Cu2H36C20N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9920]
_cell_length_b [9.0030]
_cell_length_c [12.2160]
_cell_angle_alpha [79.6410]
_cell_angle_beta [84.6460]
_cell_angle_gamma [72.1540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH18C10(NCl)4]
_chemical_formula_sum '[Cu2 H36 C20 N8 Cl8]'
_cell_volume [822.3500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0888 0.9425 0.7893 1.0
H H1 2 0.0510 0.5095 0.1897 1.0
H H2 2 0.1343 0.7291 0.0691 1.0
H H3 2 0.1455 0.9331 0.4517 1.0
H H4 2 0.1557 0.5535 0.4126 1.0
H H5 2 0.1887 0.2781 0.1024 1.0
H H6 2 0.2071 0.2783 0.4487 1.0
H H7 2 0.2191 0.4877 0.5343 1.0
H H8 2 0.3189 0.6109 0.9177 1.0
H H9 2 0.3253 0.2296 0.8924 1.0
H H10 2 0.3327 0.7650 0.5980 1.0
H H11 2 0.3347 0.3231 0.3517 1.0
H H12 2 0.3456 0.0045 0.3002 1.0
H H13 2 0.3507 0.5311 0.4397 1.0
H H14 2 0.3564 0.4409 0.7594 1.0
H H15 2 0.3608 0.1298 0.6347 1.0
H H16 2 0.4713 0.7010 0.2426 1.0
H H17 2 0.4760 0.5588 0.1835 1.0
H H18 2 0.4977 0.2218 0.9477 1.0
C C19 2 0.1210 0.5035 0.1245 1.0
C C20 2 0.1668 0.6241 0.0584 1.0
C C21 2 0.2529 0.4888 0.4567 1.0
C C22 2 0.2678 0.9011 0.4512 1.0
C C23 2 0.2901 0.4053 0.9833 1.0
C C24 2 0.3058 0.3210 0.4307 1.0
C C25 2 0.3772 0.9399 0.3681 1.0
C C26 2 0.3958 0.2928 0.9089 1.0
C C27 2 0.4568 0.3761 0.8006 1.0
C C28 2 0.4588 0.2168 0.4944 1.0
N N29 2 0.1982 0.3706 0.0763 1.0
N N30 2 0.2721 0.5591 0.9715 1.0
N N31 2 0.3716 0.8052 0.5352 1.0
N N32 2 0.4552 0.1350 0.5963 1.0
Cl Cl33 2 0.0574 0.7516 0.7014 1.0
Cl Cl34 2 0.0837 0.1933 0.7215 1.0
Cl Cl35 2 0.1615 0.0193 0.1077 1.0
Cl Cl36 2 0.3821 0.8380 0.8102 1.0
]
|
[0.406,0.284,0.453,0.353,0.641,0.385,0.185,0.452,0.687,0.645,0.368,0.294,0.231,0.307,0.546,0.445,0.521,0.26,0.73,0.542,1.0,0.675,0.633,0.514,0.459,0.448,0.434,0.427,0.413,0.413,0.399,0.399,0.393,0.391,0.39,0.387,0.386,0.386,0.383,0.38]
|
COD
|
2212537
|
C26H22O2P2
|
data_[P8H88C104O8]
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 [C2/c]
_cell_length_a [23.5463]
_cell_length_b [5.7654]
_cell_length_c [17.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH11C13O]
_chemical_formula_sum '[P8 H88 C104 O8]'
_cell_volume [2042.0931]
_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 0.0563 0.3049 0.8678 1.0
H H1 8 0.0306 0.3022 0.3218 1.0
H H2 8 0.0452 0.1046 0.0025 1.0
H H3 8 0.0694 0.2011 0.1460 1.0
H H4 8 0.1085 0.0439 0.3075 1.0
H H5 8 0.1094 0.2627 0.4775 1.0
H H6 8 0.1168 0.5600 0.2067 1.0
H H7 8 0.1366 0.8273 0.1226 1.0
H H8 8 0.1780 0.4267 0.4319 1.0
H H9 8 0.2049 0.0923 0.3011 1.0
H H10 8 0.2139 0.3068 0.1427 1.0
H H11 8 0.2271 0.0254 0.5772 1.0
C C12 8 0.0200 0.4504 0.2942 1.0
C C13 8 0.0637 0.2520 0.0267 1.0
C C14 8 0.0759 0.4090 0.9761 1.0
C C15 8 0.0784 0.3086 0.1122 1.0
C C16 8 0.1022 0.6266 0.0119 1.0
C C17 8 0.1059 0.4779 0.6478 1.0
C C18 8 0.1177 0.3192 0.5979 1.0
C C19 8 0.1339 0.2697 0.8704 1.0
C C20 8 0.1419 0.0718 0.8313 1.0
C C21 8 0.1831 0.4382 0.9048 1.0
C C22 8 0.1991 0.0436 0.8272 1.0
C C23 8 0.2396 0.5905 0.3996 1.0
C C24 8 0.2474 0.2124 0.8608 1.0
O O25 8 0.0173 0.0877 0.8447 1.0
]
|
[0.263,0.225,0.235,0.402,0.948,0.398,0.358,0.537,0.479,0.583,0.529,0.284,0.18,0.979,0.959,0.365,0.592,0.743,0.533,0.4,1.0,0.554,0.397,0.311,0.271,0.268,0.231,0.206,0.204,0.192,0.166,0.165,0.164,0.159,0.147,0.137,0.137,0.131,0.125,0.119]
|
COD
|
3000020
|
C28H44Cl2CoN16O14
|
data_[Co2H88C56N32Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8283]
_cell_length_b [8.5796]
_cell_length_c [18.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH44C28N16(ClO7)2]
_chemical_formula_sum '[Co2 H88 C56 N32 Cl4 O28]'
_cell_volume [2079.9903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0256 0.7270 0.0696 1.0
H H2 4 0.0327 0.1858 0.1647 1.0
H H3 4 0.0378 0.5199 0.8392 1.0
H H4 4 0.0463 0.1300 0.8042 1.0
H H5 4 0.0698 0.2380 0.4853 1.0
H H6 4 0.0952 0.5910 0.9272 1.0
H H7 4 0.1227 0.5070 0.4356 1.0
H H8 4 0.1419 0.1560 0.8306 1.0
H H9 4 0.1421 0.0495 0.4013 1.0
H H10 4 0.1715 0.5750 0.5064 1.0
H H11 4 0.2064 0.0105 0.6423 1.0
H H12 4 0.2861 0.6681 0.9578 1.0
H H13 4 0.3426 0.1102 0.4012 1.0
H H14 4 0.3744 0.7145 0.1266 1.0
H H15 4 0.3761 0.2486 0.3630 1.0
H H16 4 0.4037 0.5237 0.4401 1.0
H H17 4 0.4415 0.6898 0.4769 1.0
H H18 4 0.4438 0.6417 0.6354 1.0
H H19 4 0.4456 0.6389 0.3962 1.0
H H20 4 0.4515 0.1124 0.4072 1.0
H H21 4 0.4653 0.5628 0.8055 1.0
H H22 4 0.4700 0.7459 0.2097 1.0
C C23 4 0.0948 0.1400 0.1771 1.0
C C24 4 0.1030 0.5443 0.8827 1.0
C C25 4 0.1555 0.6547 0.8517 1.0
C C26 4 0.1563 0.6993 0.2488 1.0
C C27 4 0.2055 0.0064 0.1635 1.0
C C28 4 0.2066 0.5477 0.1853 1.0
C C29 4 0.2545 0.7053 0.9044 1.0
C C30 4 0.3043 0.6935 0.3787 1.0
C C31 4 0.3442 0.0541 0.2946 1.0
C C32 4 0.3540 0.6085 0.6908 1.0
C C33 4 0.3819 0.1385 0.3735 1.0
C C34 4 0.3982 0.5416 0.7700 1.0
C C35 4 0.4080 0.6311 0.4272 1.0
C C36 4 0.4161 0.7061 0.6632 1.0
N N37 4 0.1064 0.7021 0.7743 1.0
N N38 4 0.1078 0.0465 0.1231 1.0
N N39 4 0.1267 0.6368 0.1753 1.0
N N40 4 0.1742 0.1632 0.2476 1.0
N N41 4 0.2457 0.0756 0.2386 1.0
N N42 4 0.2522 0.6466 0.2996 1.0
N N43 4 0.2582 0.5853 0.6377 1.0
N N44 4 0.2846 0.5472 0.2579 1.0
Cl Cl45 4 0.3244 0.2233 0.5645 1.0
O O46 4 0.0130 0.2341 0.9737 1.0
O O47 4 0.1023 0.0957 0.8351 1.0
O O48 4 0.1153 0.5636 0.4688 1.0
O O49 4 0.2253 0.2039 0.5554 1.0
O O50 4 0.3218 0.1607 0.0091 1.0
O O51 4 0.3634 0.0816 0.5501 1.0
O O52 4 0.3855 0.2309 0.1450 1.0
]
|
[0.29,0.468,0.466,0.391,0.272,0.29,0.335,0.773,0.255,0.26,0.444,0.391,0.353,0.135,0.324,0.548,0.316,0.365,0.684,0.158,1.0,0.605,0.572,0.444,0.433,0.4,0.391,0.387,0.352,0.336,0.332,0.324,0.317,0.31,0.308,0.305,0.301,0.276,0.276,0.267]
|
COD
|
2235068
|
C18H19NOS2
|
data_[H76C72S8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.2103]
_cell_length_b [9.8329]
_cell_length_c [20.3686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C18S2NO]
_chemical_formula_sum '[H76 C72 S8 N4 O4]'
_cell_volume [1644.3786]
_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 0.0059 0.7366 0.4728 1.0
H H1 4 0.0120 0.2374 0.4844 1.0
H H2 4 0.0131 0.4998 0.4818 1.0
H H3 4 0.0170 0.6997 0.2132 1.0
H H4 4 0.0325 0.4412 0.7030 1.0
H H5 4 0.0652 0.7210 0.7132 1.0
H H6 4 0.0975 0.8077 0.1161 1.0
H H7 4 0.1205 0.2955 0.7035 1.0
H H8 4 0.1307 0.5306 0.9297 1.0
H H9 4 0.1470 0.6569 0.8806 1.0
H H10 4 0.1486 0.8717 0.5469 1.0
H H11 4 0.1593 0.7606 0.7794 1.0
H H12 4 0.1653 0.3983 0.5655 1.0
H H13 4 0.1953 0.4662 0.1416 1.0
H H14 4 0.2052 0.0385 0.8906 1.0
H H15 4 0.2094 0.0672 0.4877 1.0
H H16 4 0.2130 0.3260 0.8092 1.0
H H17 4 0.2184 0.4608 0.3801 1.0
H H18 4 0.2443 0.5361 0.2711 1.0
C C19 4 0.0195 0.7365 0.1148 1.0
C C20 4 0.0289 0.1726 0.3276 1.0
C C21 4 0.0469 0.1954 0.4448 1.0
C C22 4 0.0604 0.3620 0.7308 1.0
C C23 4 0.0671 0.6953 0.5070 1.0
C C24 4 0.0713 0.5546 0.5122 1.0
C C25 4 0.0918 0.9947 0.6604 1.0
C C26 4 0.0940 0.7974 0.7427 1.0
C C27 4 0.1451 0.0685 0.3293 1.0
C C28 4 0.1512 0.7755 0.5511 1.0
C C29 4 0.1608 0.4946 0.5621 1.0
C C30 4 0.1636 0.0938 0.4469 1.0
C C31 4 0.1651 0.4070 0.7877 1.0
C C32 4 0.1655 0.5590 0.8858 1.0
C C33 4 0.1941 0.9015 0.7051 1.0
C C34 4 0.2139 0.0305 0.3892 1.0
C C35 4 0.2397 0.7159 0.6019 1.0
C C36 4 0.2444 0.5752 0.6072 1.0
S S37 4 0.1446 0.1810 0.1567 1.0
S S38 4 0.1980 0.9745 0.2580 1.0
N N39 4 0.0713 0.4848 0.8362 1.0
O O40 4 0.1590 0.0736 0.6219 1.0
]
|
[0.398,0.213,0.314,0.265,0.265,0.206,0.381,0.218,0.462,0.462,0.253,0.67,0.406,0.245,0.409,0.184,0.339,0.433,0.433,0.339,1.0,0.997,0.977,0.87,0.859,0.854,0.751,0.72,0.719,0.711,0.697,0.688,0.681,0.654,0.631,0.616,0.614,0.594,0.591,0.582]
|
COD
|
2202757
|
C16H20CuN2O6
|
data_[Cu2H40C32N4O12]
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 [9.4199]
_cell_length_b [8.6557]
_cell_length_c [12.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C16(NO3)2]
_chemical_formula_sum '[Cu2 H40 C32 N4 O12]'
_cell_volume [813.4149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.1040 0.7100 0.5640 1.0
H H2 4 0.1160 0.0410 0.2860 1.0
H H3 4 0.1690 0.2060 0.6300 1.0
H H4 4 0.1710 0.0480 0.9470 1.0
H H5 4 0.2170 0.6100 0.3070 1.0
H H6 4 0.3280 0.0360 0.8140 1.0
H H7 4 0.3560 0.5340 0.5170 1.0
H H8 4 0.3730 0.7050 0.1130 1.0
H H9 4 0.3880 0.0440 0.2250 1.0
H H10 4 0.4470 0.6060 0.7880 1.0
C C11 4 0.0577 0.1717 0.6088 1.0
C C12 4 0.0580 0.0698 0.6933 1.0
C C13 4 0.1030 0.7224 0.0061 1.0
C C14 4 0.1072 0.5238 0.8419 1.0
C C15 4 0.2294 0.0025 0.8154 1.0
C C16 4 0.2612 0.6713 0.0339 1.0
C C17 4 0.2746 0.0472 0.9499 1.0
C C18 4 0.3704 0.1998 0.0139 1.0
N N19 4 0.2643 0.5736 0.9530 1.0
O O20 4 0.3650 0.5229 0.7594 1.0
O O21 4 0.4044 0.2154 0.4503 1.0
O O22 4 0.4111 0.2287 0.1264 1.0
]
|
[0.431,0.197,0.275,0.15,0.277,0.407,0.569,0.252,0.157,0.492,0.4,0.423,0.464,0.15,0.415,0.448,0.241,0.319,0.597,0.46,1.0,0.986,0.882,0.839,0.818,0.706,0.609,0.589,0.587,0.574,0.491,0.49,0.477,0.475,0.44,0.439,0.435,0.407,0.405,0.389]
|
COD
|
2019634
|
C6H4Ag2N8
|
data_[Ag8H16C24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.6308]
_cell_length_b [3.6509]
_cell_length_c [20.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AgH2C3N4]
_chemical_formula_sum '[Ag8 H16 C24 N32]'
_cell_volume [924.5768]
_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
[
Ag Ag0 4 0.1465 0.8370 0.8655 1.0
Ag Ag1 4 0.1472 0.1949 0.2558 1.0
H H2 4 0.0667 0.3109 0.5476 1.0
H H3 4 0.0845 0.0752 0.0109 1.0
H H4 4 0.1471 0.1782 0.4492 1.0
H H5 4 0.1531 0.1886 0.1143 1.0
C C6 4 0.1380 0.3656 0.5415 1.0
C C7 4 0.1437 0.6144 0.6564 1.0
C C8 4 0.1554 0.0208 0.0186 1.0
C C9 4 0.1866 0.2929 0.4823 1.0
C C10 4 0.1962 0.0939 0.0808 1.0
C C11 4 0.1971 0.5240 0.5929 1.0
N N12 4 0.0078 0.3164 0.8982 1.0
N N13 4 0.0221 0.7295 0.7248 1.0
N N14 4 0.0393 0.6349 0.6613 1.0
N N15 4 0.0702 0.6986 0.3666 1.0
N N16 4 0.1131 0.7617 0.7572 1.0
N N17 4 0.1501 0.7132 0.3355 1.0
N N18 4 0.1923 0.6875 0.7138 1.0
N N19 4 0.2115 0.8762 0.9684 1.0
]
|
[0.398,0.398,0.092,0.092,0.614,0.614,0.502,0.502,0.098,0.098,0.599,0.599,0.576,0.576,0.457,0.457,0.644,0.644,0.907,0.296,1.0,0.996,0.934,0.924,0.839,0.834,0.787,0.776,0.685,0.668,0.654,0.635,0.573,0.542,0.484,0.479,0.452,0.442,0.404,0.398]
|
COD
|
2232841
|
C12H20N2O3
|
data_[H80C48N8O12]
loop_
_atom_type_symbol
_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]
_cell_length_a [10.4950]
_cell_length_b [6.2830]
_cell_length_c [19.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H20C12N2O3]
_chemical_formula_sum '[H80 C48 N8 O12]'
_cell_volume [1259.6103]
_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 0.4751 0.4339 1.0
H H1 4 0.0134 0.3596 0.3220 1.0
H H2 4 0.0314 0.6501 0.9255 1.0
H H3 4 0.0317 0.8766 0.4150 1.0
H H4 4 0.0820 0.3320 0.8508 1.0
H H5 4 0.1051 0.0963 0.4027 1.0
H H6 4 0.1154 0.0799 0.1398 1.0
H H7 4 0.1250 0.5920 0.6016 1.0
H H8 4 0.1281 0.0648 0.0579 1.0
H H9 4 0.1317 0.8427 0.9359 1.0
H H10 4 0.1336 0.0078 0.2902 1.0
H H11 4 0.1357 0.7714 0.3230 1.0
H H12 4 0.1395 0.3813 0.6989 1.0
H H13 4 0.1466 0.2888 0.0974 1.0
H H14 4 0.1556 0.6321 0.9824 1.0
H H15 4 0.1883 0.2795 0.9154 1.0
H H16 4 0.1972 0.3474 0.5202 1.0
H H17 4 0.1976 0.0428 0.7404 1.0
H H18 4 0.2064 0.8505 0.6857 1.0
H H19 4 0.2283 0.2969 0.8380 1.0
C C20 4 0.0419 0.9915 0.3809 1.0
C C21 4 0.0432 0.7247 0.7847 1.0
C C22 4 0.0714 0.3347 0.6619 1.0
C C23 4 0.0819 0.4527 0.5930 1.0
C C24 4 0.0835 0.9018 0.3136 1.0
C C25 4 0.0882 0.0993 0.6435 1.0
C C26 4 0.1224 0.6875 0.9361 1.0
C C27 4 0.1485 0.9573 0.7030 1.0
C C28 4 0.1607 0.1350 0.1020 1.0
C C29 4 0.1685 0.1117 0.5826 1.0
C C30 4 0.1717 0.3536 0.8704 1.0
C C31 4 0.1972 0.5912 0.8813 1.0
N N32 4 0.0382 0.8546 0.7286 1.0
N N33 4 0.1594 0.3081 0.5565 1.0
O O34 4 0.0501 0.6382 0.1963 1.0
O O35 4 0.1664 0.7042 0.8143 1.0
O O36 4 0.2285 0.9600 0.5615 1.0
]
|
[0.393,0.378,0.37,0.353,0.796,0.206,0.204,0.509,0.37,0.418,0.411,0.19,0.503,0.393,0.755,0.513,0.917,0.944,0.698,0.775,1.0,0.905,0.68,0.605,0.538,0.538,0.472,0.434,0.425,0.422,0.402,0.381,0.353,0.319,0.314,0.294,0.284,0.237,0.225,0.225]
|
COD
|
2206994
|
C7H9N3O2
|
data_[H36C28N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5785]
_cell_length_b [3.7461]
_cell_length_c [20.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7N3O2]
_chemical_formula_sum '[H36 C28 N12 O8]'
_cell_volume [790.1028]
_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 0.0017 0.0610 0.5645 1.0
H H1 4 0.0492 0.5293 0.2894 1.0
H H2 4 0.0955 0.0120 0.6325 1.0
H H3 4 0.1670 0.0669 0.8905 1.0
H H4 4 0.2326 0.7035 0.5779 1.0
H H5 4 0.2965 0.0960 0.9704 1.0
H H6 4 0.3332 0.2416 0.1875 1.0
H H7 4 0.4107 0.2130 0.5082 1.0
H H8 4 0.4596 0.1312 0.2851 1.0
C C9 4 0.1341 0.0520 0.7885 1.0
C C10 4 0.1575 0.7129 0.0537 1.0
C C11 4 0.2036 0.1094 0.8494 1.0
C C12 4 0.2988 0.2197 0.7293 1.0
C C13 4 0.3276 0.2299 0.8491 1.0
C C14 4 0.3752 0.2142 0.2875 1.0
C C15 4 0.4107 0.1842 0.4118 1.0
N N16 4 0.0770 0.5309 0.0873 1.0
N N17 4 0.1792 0.1043 0.7290 1.0
N N18 4 0.3698 0.2118 0.9695 1.0
O O19 4 0.1432 0.7164 0.4934 1.0
O O20 4 0.4891 0.5197 0.0932 1.0
]
|
[0.55,0.549,0.552,0.579,0.3,0.141,0.916,0.626,0.28,0.286,0.56,0.484,0.272,0.331,0.846,0.903,0.884,0.612,0.369,0.484,1.0,0.997,0.894,0.859,0.809,0.537,0.461,0.452,0.443,0.411,0.333,0.315,0.315,0.312,0.276,0.273,0.27,0.265,0.263,0.23]
|
COD
|
2240584
|
C11H7Br3ClN
|
data_[H28C44Br12N4Cl4]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9042]
_cell_length_b [9.3375]
_cell_length_c [15.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11Br3NCl]
_chemical_formula_sum '[H28 C44 Br12 N4 Cl4]'
_cell_volume [1248.2294]
_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 0.0337 0.7237 0.5926 1.0
H H1 4 0.1224 0.2282 0.1344 1.0
H H2 4 0.1354 0.1981 0.5456 1.0
H H3 4 0.1943 0.6084 0.7388 1.0
H H4 4 0.3388 0.5191 0.8705 1.0
H H5 4 0.4629 0.6722 0.2631 1.0
H H6 4 0.4862 0.1397 0.0871 1.0
C C7 4 0.0618 0.2212 0.5792 1.0
C C8 4 0.0654 0.6844 0.4751 1.0
C C9 4 0.0948 0.6708 0.5639 1.0
C C10 4 0.1615 0.6027 0.4370 1.0
C C11 4 0.2155 0.5787 0.6143 1.0
C C12 4 0.2523 0.5577 0.7073 1.0
C C13 4 0.3054 0.5043 0.5695 1.0
C C14 4 0.3677 0.0326 0.2517 1.0
C C15 4 0.3988 0.0552 0.3489 1.0
C C16 4 0.4256 0.0892 0.1172 1.0
C C17 4 0.4559 0.1079 0.2054 1.0
Br Br18 4 0.0248 0.5449 0.8901 1.0
Br Br19 4 0.3253 0.2429 0.3725 1.0
Br Br20 4 0.3826 0.5389 0.0830 1.0
N N21 4 0.2744 0.5183 0.4793 1.0
Cl Cl22 4 0.1273 0.6107 0.3204 1.0
]
|
[0.263,0.363,0.511,0.313,0.353,0.347,0.34,0.564,0.554,0.64,0.372,0.293,0.563,0.648,0.257,0.619,0.354,0.561,0.275,0.393,1.0,0.787,0.774,0.717,0.668,0.629,0.607,0.481,0.444,0.442,0.44,0.433,0.43,0.428,0.387,0.386,0.355,0.352,0.349,0.348]
|
COD
|
2015944
|
C31H25N5O3
|
data_[H50C62N10O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8241]
_cell_length_b [11.9901]
_cell_length_c [12.9130]
_cell_angle_alpha [99.3720]
_cell_angle_beta [108.8220]
_cell_angle_gamma [90.9940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C31N5O3]
_chemical_formula_sum '[H50 C62 N10 O6]'
_cell_volume [1272.3224]
_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 0.0095 0.9259 0.7069 1.0
H H1 2 0.0166 0.6286 0.4573 1.0
H H2 2 0.0278 0.8442 0.9601 1.0
H H3 2 0.0512 0.2176 0.9668 1.0
H H4 2 0.0620 0.3899 0.2106 1.0
H H5 2 0.0874 0.0897 0.9814 1.0
H H6 2 0.1084 0.5159 0.9217 1.0
H H7 2 0.1092 0.9411 0.4692 1.0
H H8 2 0.1292 0.7618 0.6634 1.0
H H9 2 0.1513 0.8114 0.4598 1.0
H H10 2 0.1574 0.2802 0.6748 1.0
H H11 2 0.1602 0.0987 0.7824 1.0
H H12 2 0.2145 0.3493 0.8645 1.0
H H13 2 0.2307 0.1368 0.4401 1.0
H H14 2 0.2790 0.2229 0.2375 1.0
H H15 2 0.2904 0.9099 0.4870 1.0
H H16 2 0.3101 0.0256 0.1791 1.0
H H17 2 0.3328 0.7179 0.4070 1.0
H H18 2 0.3385 0.1707 0.5683 1.0
H H19 2 0.3815 0.6262 0.9514 1.0
H H20 2 0.3831 0.7318 0.8901 1.0
H H21 2 0.4198 0.1662 0.4735 1.0
H H22 2 0.4392 0.1099 0.8263 1.0
H H23 2 0.4557 0.6149 0.1313 1.0
H H24 2 0.4884 0.2686 0.9898 1.0
C C25 2 0.0060 0.1452 0.9739 1.0
C C26 2 0.0081 0.4004 0.6197 1.0
C C27 2 0.0193 0.4581 0.2337 1.0
C C28 2 0.0584 0.5028 0.3457 1.0
C C29 2 0.0826 0.4863 0.8447 1.0
C C30 2 0.1108 0.3464 0.6982 1.0
C C31 2 0.1222 0.9289 0.7213 1.0
C C32 2 0.1465 0.3881 0.8109 1.0
C C33 2 0.1773 0.8859 0.4454 1.0
C C34 2 0.1924 0.8314 0.6957 1.0
C C35 2 0.2128 0.0324 0.7680 1.0
C C36 2 0.2193 0.8122 0.1721 1.0
C C37 2 0.2327 0.8045 0.2811 1.0
C C38 2 0.2891 0.4964 0.5211 1.0
C C39 2 0.2953 0.3066 0.4885 1.0
C C40 2 0.3052 0.7429 0.1172 1.0
C C41 2 0.3235 0.1845 0.4930 1.0
C C42 2 0.3253 0.7243 0.3332 1.0
C C43 2 0.3589 0.8369 0.7184 1.0
C C44 2 0.3603 0.4161 0.1744 1.0
C C45 2 0.3746 0.4072 0.5652 1.0
C C46 2 0.3771 0.0399 0.7933 1.0
C C47 2 0.3775 0.1892 0.2443 1.0
C C48 2 0.3984 0.6629 0.1690 1.0
C C49 2 0.4007 0.7087 0.9622 1.0
C C50 2 0.4069 0.6537 0.2767 1.0
C C51 2 0.4362 0.6338 0.6613 1.0
C C52 2 0.4487 0.9415 0.7690 1.0
C C53 2 0.4731 0.7538 0.7098 1.0
C C54 2 0.4756 0.4511 0.2840 1.0
C C55 2 0.4977 0.4336 0.6677 1.0
N N56 2 0.1712 0.4492 0.4252 1.0
N N57 2 0.1762 0.3327 0.4053 1.0
N N58 2 0.2724 0.3875 0.0855 1.0
N N59 2 0.3164 0.6077 0.5641 1.0
N N60 2 0.3908 0.0775 0.2099 1.0
O O61 2 0.1311 0.8957 0.1239 1.0
O O62 2 0.1495 0.8792 0.3289 1.0
O O63 2 0.2926 0.7624 0.0134 1.0
]
|
[0.301,0.28,0.272,0.25,0.24,0.238,0.285,0.273,0.212,0.286,0.258,0.286,0.386,0.553,0.45,0.164,0.195,0.48,0.62,0.908,1.0,0.679,0.67,0.662,0.594,0.593,0.592,0.551,0.543,0.376,0.367,0.365,0.288,0.258,0.248,0.24,0.229,0.199,0.197,0.18]
|
COD
|
2200413
|
C6H6N4O2S
|
data_[H48C48S8N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7545]
_cell_length_b [12.0427]
_cell_length_c [13.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C6S(N2O)2]
_chemical_formula_sum '[H48 C48 S8 N32 O16]'
_cell_volume [1588.6948]
_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 0.0177 0.6717 0.8012 1.0
H H1 8 0.0260 0.6310 0.4370 1.0
H H2 8 0.0790 0.2330 0.4710 1.0
H H3 8 0.1840 0.6190 0.4560 1.0
H H4 8 0.1842 0.0710 0.7110 1.0
H H5 8 0.2044 0.5919 0.8745 1.0
C C6 8 0.0073 0.1097 0.3995 1.0
C C7 8 0.0124 0.5996 0.8256 1.0
C C8 8 0.1064 0.0398 0.6825 1.0
C C9 8 0.1080 0.5685 0.1473 1.0
C C10 8 0.1128 0.7329 0.5317 1.0
C C11 8 0.1238 0.5509 0.8705 1.0
S S12 8 0.2487 0.6566 0.1578 1.0
N N13 8 0.0058 0.2151 0.4429 1.0
N N14 8 0.1051 0.6468 0.4713 1.0
N N15 8 0.1239 0.0526 0.4092 1.0
N N16 8 0.2366 0.7338 0.0619 1.0
O O17 8 0.1274 0.0933 0.1495 1.0
O O18 8 0.2339 0.7199 0.2465 1.0
]
|
[0.443,0.179,0.292,0.177,0.871,0.337,0.274,0.293,0.31,0.927,0.255,0.562,0.261,0.445,0.271,0.25,0.321,0.772,0.539,0.612,1.0,0.978,0.942,0.861,0.838,0.755,0.588,0.559,0.439,0.396,0.379,0.368,0.361,0.346,0.311,0.297,0.289,0.286,0.283,0.281]
|
COD
|
1551447
|
C20H10Br4
|
data_[H40C80Br16]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [21.2550]
_cell_length_b [5.7151]
_cell_length_c [18.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5(C5Br)2]
_chemical_formula_sum '[H40 C80 Br16]'
_cell_volume [1891.7271]
_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 0.0806 0.8983 0.0550 1.0
H H1 8 0.0814 0.0773 0.6784 1.0
H H2 8 0.1446 0.2254 0.2763 1.0
H H3 8 0.2012 0.4897 0.1216 1.0
H H4 8 0.2038 0.4877 0.7455 1.0
C C5 8 0.1026 0.3115 0.9292 1.0
C C6 8 0.1059 0.0203 0.0943 1.0
C C7 8 0.1065 0.0328 0.1684 1.0
C C8 8 0.1411 0.1920 0.0764 1.0
C C9 8 0.1428 0.1721 0.9978 1.0
C C10 8 0.1437 0.2160 0.2259 1.0
C C11 8 0.1778 0.3765 0.1337 1.0
C C12 8 0.1794 0.3879 0.2081 1.0
C C13 8 0.1896 0.0063 0.4986 1.0
C C14 8 0.2279 0.1619 0.4995 1.0
Br Br15 8 0.0321 0.4676 0.4168 1.0
Br Br16 8 0.1101 0.2905 0.8348 1.0
]
|
[0.754,0.533,0.959,0.704,0.739,0.559,0.767,0.41,0.951,0.428,0.241,0.809,0.366,0.491,0.181,0.314,0.737,0.66,0.542,0.797,1.0,0.862,0.497,0.461,0.42,0.352,0.348,0.31,0.303,0.302,0.287,0.278,0.268,0.265,0.263,0.244,0.243,0.241,0.227,0.21]
|
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