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
|
2018675
|
C16H18N2O4
|
data_[H72C64N8O16]
loop_
_atom_type_symbol
_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 [9.8921]
_cell_length_b [10.4471]
_cell_length_c [15.1403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H72 C64 N8 O16]'
_cell_volume [1564.6555]
_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 0.0244 0.6057 0.3023 1.0
H H1 4 0.0320 0.7910 0.5020 1.0
H H2 4 0.0340 0.2330 0.4060 1.0
H H3 4 0.0394 0.4556 0.1862 1.0
H H4 4 0.0520 0.1529 0.5464 1.0
H H5 4 0.0570 0.3880 0.0480 1.0
H H6 4 0.0590 0.8523 0.1298 1.0
H H7 4 0.1070 0.7700 0.0430 1.0
H H8 4 0.1120 0.4520 0.8676 1.0
H H9 4 0.1143 0.1000 0.6910 1.0
H H10 4 0.1463 0.7962 0.7747 1.0
H H11 4 0.1576 0.9457 0.8909 1.0
H H12 4 0.1650 0.1300 0.9461 1.0
H H13 4 0.1714 0.2270 0.1776 1.0
H H14 4 0.1821 0.2576 0.7920 1.0
H H15 4 0.2150 0.5700 0.8808 1.0
H H16 4 0.2270 0.5720 0.3672 1.0
H H17 4 0.2480 0.2250 0.0091 1.0
C C18 4 0.0270 0.8053 0.0758 1.0
C C19 4 0.0422 0.0058 0.3059 1.0
C C20 4 0.0514 0.0945 0.2376 1.0
C C21 4 0.0808 0.2191 0.5872 1.0
C C22 4 0.0857 0.3473 0.5605 1.0
C C23 4 0.1174 0.1887 0.6723 1.0
C C24 4 0.1306 0.4418 0.6180 1.0
C C25 4 0.1387 0.5795 0.5870 1.0
C C26 4 0.1463 0.8932 0.4339 1.0
C C27 4 0.1511 0.9901 0.3625 1.0
C C28 4 0.1584 0.2809 0.7319 1.0
C C29 4 0.1651 0.4088 0.7040 1.0
C C30 4 0.1661 0.1663 0.2259 1.0
C C31 4 0.2003 0.4881 0.8504 1.0
C C32 4 0.2269 0.8479 0.7825 1.0
C C33 4 0.2336 0.9359 0.8509 1.0
N N34 4 0.0304 0.8528 0.4650 1.0
N N35 4 0.2403 0.1540 0.9656 1.0
O O36 4 0.0319 0.6434 0.5826 1.0
O O37 4 0.0446 0.3901 0.4795 1.0
O O38 4 0.2032 0.5078 0.7569 1.0
O O39 4 0.2465 0.3786 0.0667 1.0
]
|
[0.16,0.21,0.23,0.307,0.404,0.25,0.238,0.395,0.328,0.381,0.22,0.389,0.38,0.342,0.301,0.409,0.217,0.229,0.278,0.544,1.0,0.943,0.928,0.712,0.692,0.589,0.519,0.499,0.431,0.419,0.41,0.398,0.367,0.317,0.314,0.31,0.29,0.267,0.262,0.262]
|
COD
|
2237558
|
C13H12F3NO3
|
data_[H96C104N8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6383]
_cell_length_b [21.5316]
_cell_length_c [13.9211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C13N(OF)3]
_chemical_formula_sum '[H96 C104 N8 O24 F24]'
_cell_volume [2589.2748]
_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 0.0334 0.0723 0.9921 1.0
H H1 8 0.0743 0.5282 0.2589 1.0
H H2 8 0.0777 0.5143 0.7375 1.0
H H3 8 0.0852 0.0535 0.2846 1.0
H H4 8 0.1019 0.0641 0.4865 1.0
H H5 8 0.1160 0.7463 0.5746 1.0
H H6 8 0.1178 0.0640 0.0936 1.0
H H7 8 0.1338 0.0760 0.7777 1.0
H H8 8 0.1578 0.1655 0.0361 1.0
H H9 8 0.1797 0.6293 0.0414 1.0
H H10 8 0.1952 0.0363 0.9983 1.0
H H11 8 0.2455 0.1548 0.4670 1.0
C C12 8 0.0206 0.0165 0.2753 1.0
C C13 8 0.0440 0.7042 0.2425 1.0
C C14 8 0.1054 0.0628 0.6337 1.0
C C15 8 0.1193 0.7362 0.7150 1.0
C C16 8 0.1338 0.0706 0.0247 1.0
C C17 8 0.1387 0.0858 0.5413 1.0
C C18 8 0.1566 0.0921 0.7157 1.0
C C19 8 0.1871 0.6903 0.7709 1.0
C C20 8 0.1918 0.6885 0.8757 1.0
C C21 8 0.2180 0.1304 0.0094 1.0
C C22 8 0.2232 0.1390 0.5292 1.0
C C23 8 0.2247 0.6692 0.6119 1.0
C C24 8 0.2441 0.1468 0.7045 1.0
N N25 8 0.1404 0.7233 0.6204 1.0
O O26 8 0.0184 0.0091 0.6340 1.0
O O27 8 0.1400 0.7280 0.9292 1.0
O O28 8 0.2365 0.1375 0.9066 1.0
F F29 8 0.0203 0.1771 0.3349 1.0
F F30 8 0.0678 0.2101 0.1926 1.0
F F31 8 0.1444 0.6628 0.2786 1.0
]
|
[0.738,0.489,0.288,0.486,0.316,0.885,0.372,0.865,0.458,0.569,0.434,0.55,0.636,0.469,0.438,0.416,0.725,0.34,0.313,0.664,1.0,0.897,0.647,0.597,0.567,0.565,0.55,0.54,0.533,0.488,0.467,0.451,0.441,0.433,0.428,0.424,0.41,0.397,0.394,0.393]
|
COD
|
2205256
|
C17H14O3S
|
data_[H28C34S2O6]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [8.8693]
_cell_length_b [9.3982]
_cell_length_c [9.7112]
_cell_angle_alpha [70.4460]
_cell_angle_beta [71.3350]
_cell_angle_gamma [81.8310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C17SO3]
_chemical_formula_sum '[H28 C34 S2 O6]'
_cell_volume [722.1224]
_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 0.0069 0.8441 0.9993 1.0
H H1 2 0.0110 0.6940 0.5400 1.0
H H2 2 0.0200 0.1360 0.5250 1.0
H H3 2 0.0770 0.1220 0.7585 1.0
H H4 2 0.1410 0.8020 0.5020 1.0
H H5 2 0.1505 0.3958 0.1459 1.0
H H6 2 0.2300 0.1340 0.2380 1.0
H H7 2 0.2850 0.5090 0.6218 1.0
H H8 2 0.3260 0.6496 0.3372 1.0
H H9 2 0.3450 0.0010 0.0600 1.0
H H10 2 0.4010 0.3760 0.4460 1.0
H H11 2 0.4121 0.6113 0.0922 1.0
H H12 2 0.4413 0.9921 0.7957 1.0
H H13 2 0.4860 0.1160 0.5380 1.0
C C14 2 0.0222 0.8229 0.2115 1.0
C C15 2 0.0554 0.7846 0.4694 1.0
C C16 2 0.0728 0.8039 0.0679 1.0
C C17 2 0.1134 0.7646 0.3133 1.0
C C18 2 0.2012 0.3388 0.0783 1.0
C C19 2 0.2163 0.7248 0.0262 1.0
C C20 2 0.2268 0.4089 0.9252 1.0
C C21 2 0.2475 0.1848 0.1293 1.0
C C22 2 0.2579 0.6881 0.2672 1.0
C C23 2 0.2973 0.3332 0.8144 1.0
C C24 2 0.3109 0.6667 0.1243 1.0
C C25 2 0.3156 0.1062 0.0273 1.0
C C26 2 0.3197 0.4042 0.6559 1.0
C C27 2 0.3431 0.1778 0.8678 1.0
C C28 2 0.3866 0.3240 0.5545 1.0
C C29 2 0.4130 0.0989 0.7594 1.0
C C30 2 0.4348 0.1706 0.6067 1.0
S S31 2 0.2762 0.6962 0.8469 1.0
O O32 2 0.1707 0.5593 0.8714 1.0
O O33 2 0.2193 0.8199 0.7410 1.0
O O34 2 0.4404 0.6478 0.8114 1.0
]
|
[0.353,0.342,0.235,0.456,0.682,0.319,0.738,0.301,0.497,0.629,0.28,0.352,0.306,0.531,0.436,0.797,0.509,0.555,0.34,0.458,1.0,0.923,0.854,0.647,0.578,0.577,0.524,0.5,0.483,0.466,0.449,0.417,0.401,0.397,0.39,0.386,0.381,0.375,0.368,0.324]
|
COD
|
2242753
|
C17H14N2O
|
data_[H56C68N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3567]
_cell_length_b [9.2040]
_cell_length_c [17.7868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17N2O]
_chemical_formula_sum '[H56 C68 N8 O4]'
_cell_volume [1363.7443]
_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 0.0300 0.5350 0.8179 1.0
H H1 4 0.0340 0.0920 0.7669 1.0
H H2 4 0.0860 0.1130 0.0429 1.0
H H3 4 0.1121 0.7010 0.6214 1.0
H H4 4 0.1230 0.1540 0.5025 1.0
H H5 4 0.2230 0.5870 0.4938 1.0
H H6 4 0.2340 0.6170 0.0472 1.0
H H7 4 0.2360 0.2490 0.1798 1.0
H H8 4 0.3060 0.1040 0.4124 1.0
H H9 4 0.4140 0.0500 0.6060 1.0
H H10 4 0.4460 0.2010 0.8599 1.0
H H11 4 0.4610 0.0429 0.1316 1.0
H H12 4 0.4649 0.6538 0.4327 1.0
H H13 4 0.4760 0.0468 0.7392 1.0
C C14 4 0.0628 0.5588 0.7662 1.0
C C15 4 0.1342 0.0664 0.2311 1.0
C C16 4 0.1570 0.1298 0.0057 1.0
C C17 4 0.1808 0.2308 0.4822 1.0
C C18 4 0.1849 0.7276 0.1435 1.0
C C19 4 0.1922 0.1657 0.2029 1.0
C C20 4 0.2240 0.7306 0.2200 1.0
C C21 4 0.2397 0.0160 0.9763 1.0
C C22 4 0.2459 0.7207 0.8455 1.0
C C23 4 0.2547 0.6208 0.1023 1.0
C C24 4 0.2874 0.2050 0.4294 1.0
C C25 4 0.3309 0.6301 0.2551 1.0
C C26 4 0.3464 0.0409 0.9226 1.0
C C27 4 0.3609 0.5212 0.1368 1.0
C C28 4 0.3696 0.1816 0.8996 1.0
C C29 4 0.4014 0.5241 0.2140 1.0
C C30 4 0.4375 0.5836 0.3911 1.0
N N31 4 0.1748 0.6793 0.7763 1.0
N N32 4 0.3438 0.6630 0.3315 1.0
O O33 4 0.2268 0.6655 0.9063 1.0
]
|
[0.262,0.27,0.249,0.2,0.189,0.321,0.334,0.398,0.27,0.357,0.405,0.159,0.155,0.247,0.589,0.336,0.38,0.111,0.509,0.323,1.0,0.634,0.515,0.508,0.471,0.47,0.407,0.321,0.318,0.306,0.261,0.258,0.247,0.24,0.227,0.183,0.182,0.179,0.136,0.136]
|
COD
|
2223592
|
C9H11N3O
|
data_[H44C36N12O4]
loop_
_atom_type_symbol
_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 [7.5439]
_cell_length_b [18.0292]
_cell_length_c [8.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9N3O]
_chemical_formula_sum '[H44 C36 N12 O4]'
_cell_volume [931.6666]
_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 0.0107 0.1960 0.9978 1.0
H H1 4 0.0124 0.5708 0.4945 1.0
H H2 4 0.0290 0.5821 0.0293 1.0
H H3 4 0.0460 0.1398 0.3748 1.0
H H4 4 0.1520 0.0617 0.4373 1.0
H H5 4 0.2129 0.7406 0.2899 1.0
H H6 4 0.2686 0.0725 0.8935 1.0
H H7 4 0.3547 0.0290 0.7816 1.0
H H8 4 0.4535 0.2078 0.9639 1.0
H H9 4 0.4550 0.5647 0.0377 1.0
H H10 4 0.4857 0.0935 0.9245 1.0
C C11 4 0.0871 0.6704 0.6133 1.0
C C12 4 0.0896 0.1009 0.4699 1.0
C C13 4 0.1022 0.5954 0.6105 1.0
C C14 4 0.2196 0.7080 0.7842 1.0
C C15 4 0.2445 0.1308 0.6672 1.0
C C16 4 0.3475 0.0766 0.8313 1.0
C C17 4 0.3618 0.6683 0.9460 1.0
C C18 4 0.3620 0.5919 0.9279 1.0
C C19 4 0.4954 0.2021 0.3593 1.0
N N20 4 0.2379 0.5549 0.7638 1.0
N N21 4 0.2778 0.2002 0.6757 1.0
N N22 4 0.4181 0.2310 0.8574 1.0
O O23 4 0.4577 0.1691 0.2100 1.0
]
|
[0.313,0.292,0.38,0.294,0.289,0.724,0.155,0.551,0.571,0.266,0.594,0.686,0.109,0.527,0.403,0.705,0.268,0.285,0.554,0.681,1.0,0.724,0.718,0.271,0.176,0.135,0.122,0.112,0.112,0.1,0.099,0.098,0.088,0.076,0.07,0.07,0.062,0.062,0.061,0.059]
|
COD
|
2217368
|
C30H18CdN2O12
|
data_[Cd4H72C120N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8380]
_cell_length_b [16.5410]
_cell_length_c [16.6810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH18C30(NO6)2]
_chemical_formula_sum '[Cd4 H72 C120 N8 O48]'
_cell_volume [2698.0079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0952 0.2500 1.0
H H1 8 0.0072 0.0504 0.5520 1.0
H H2 8 0.0566 0.4188 0.1831 1.0
H H3 8 0.0985 0.2593 0.0255 1.0
H H4 8 0.1146 0.2833 0.7674 1.0
H H5 8 0.1162 0.4534 0.5599 1.0
H H6 8 0.1652 0.2957 0.1980 1.0
H H7 8 0.1807 0.4635 0.7093 1.0
H H8 8 0.2163 0.1518 0.0911 1.0
H H9 8 0.2361 0.1912 0.6039 1.0
C C10 8 0.0082 0.3598 0.9748 1.0
C C11 8 0.0214 0.2919 0.0248 1.0
C C12 8 0.0618 0.2028 0.3691 1.0
C C13 8 0.0681 0.2344 0.7601 1.0
C C14 8 0.0736 0.0858 0.7599 1.0
C C15 8 0.0797 0.2727 0.4266 1.0
C C16 8 0.1072 0.4080 0.5269 1.0
C C17 8 0.1171 0.3817 0.9230 1.0
C C18 8 0.1425 0.1599 0.7706 1.0
C C19 8 0.1503 0.4162 0.1986 1.0
C C20 8 0.1645 0.0611 0.5149 1.0
C C21 8 0.1958 0.3213 0.4285 1.0
C C22 8 0.2097 0.3884 0.4790 1.0
C C23 8 0.2149 0.3432 0.2070 1.0
C C24 8 0.2259 0.4870 0.2134 1.0
N N25 8 0.1397 0.0139 0.7667 1.0
O O26 8 0.0464 0.1602 0.1336 1.0
O O27 8 0.0721 0.0817 0.5595 1.0
O O28 8 0.1075 0.4349 0.8740 1.0
O O29 8 0.1507 0.1890 0.3235 1.0
O O30 8 0.1537 0.0031 0.4669 1.0
O O31 8 0.2256 0.3350 0.9381 1.0
]
|
[0.238,0.267,0.522,0.38,0.246,0.913,0.516,0.879,0.456,0.598,0.253,0.826,0.36,0.516,0.245,0.672,0.718,0.755,0.299,0.69,1.0,0.908,0.62,0.593,0.584,0.574,0.552,0.54,0.5,0.496,0.478,0.459,0.401,0.387,0.38,0.377,0.357,0.349,0.347,0.346]
|
COD
|
2239032
|
C17H13NO2
|
data_[H26C34N2O4]
loop_
_atom_type_symbol
_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 [7.3320]
_cell_length_b [7.5820]
_cell_length_c [12.4870]
_cell_angle_alpha [73.4240]
_cell_angle_beta [85.8770]
_cell_angle_gamma [83.0290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C17NO2]
_chemical_formula_sum '[H26 C34 N2 O4]'
_cell_volume [659.8942]
_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 0.9279 0.2115 1.0
H H1 2 0.0814 0.8310 0.4983 1.0
H H2 2 0.1563 0.3708 0.2025 1.0
H H3 2 0.1691 0.6246 0.6910 1.0
H H4 2 0.1891 0.3876 0.0133 1.0
H H5 2 0.2765 0.6549 0.8836 1.0
H H6 2 0.2969 0.3434 0.7991 1.0
H H7 2 0.3115 0.8885 0.1341 1.0
H H8 2 0.3419 0.9035 0.9444 1.0
H H9 2 0.3935 0.0489 0.3541 1.0
H H10 2 0.4055 0.8839 0.6575 1.0
H H11 2 0.4115 0.1585 0.5236 1.0
H H12 2 0.4575 0.1947 0.2415 1.0
C C13 2 0.0335 0.9278 0.2837 1.0
C C14 2 0.1340 0.7581 0.3539 1.0
C C15 2 0.1345 0.7343 0.4678 1.0
C C16 2 0.1942 0.4795 0.1505 1.0
C C17 2 0.2129 0.4898 0.0379 1.0
C C18 2 0.2129 0.5680 0.5383 1.0
C C19 2 0.2161 0.6109 0.3104 1.0
C C20 2 0.2183 0.5315 0.6565 1.0
C C21 2 0.2306 0.6277 0.1880 1.0
C C22 2 0.2660 0.6478 0.9610 1.0
C C23 2 0.2860 0.7864 0.1098 1.0
C C24 2 0.2862 0.4265 0.4881 1.0
C C25 2 0.2926 0.3655 0.7205 1.0
C C26 2 0.3037 0.7956 0.9970 1.0
C C27 2 0.3622 0.2537 0.5563 1.0
C C28 2 0.3641 0.2248 0.6697 1.0
C C29 2 0.4980 0.0859 0.3023 1.0
N N30 2 0.2875 0.4500 0.3752 1.0
O O31 2 0.0091 0.9332 0.6869 1.0
O O32 2 0.4312 0.0630 0.7431 1.0
]
|
[0.291,0.289,0.6,0.272,0.182,0.591,0.365,0.325,0.318,0.281,0.205,0.42,0.622,0.492,0.36,0.519,0.469,0.248,0.577,0.317,1.0,0.415,0.228,0.224,0.166,0.165,0.161,0.154,0.151,0.143,0.129,0.123,0.121,0.117,0.113,0.111,0.111,0.102,0.095,0.094]
|
COD
|
2206460
|
C18H17BrCuN4O2S
|
data_[Cu2H34C36S2Br2N8O4]
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
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 [7.4111]
_cell_length_b [8.7821]
_cell_length_c [15.5450]
_cell_angle_alpha [75.2920]
_cell_angle_beta [84.6260]
_cell_angle_gamma [78.1630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH17C18SBr(N2O)2]
_chemical_formula_sum '[Cu2 H34 C36 S2 Br2 N8 O4]'
_cell_volume [956.8602]
_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 0.4440 0.8839 0.7774 1.0
H H1 2 0.0498 0.4596 0.8499 1.0
H H2 2 0.0523 0.5523 0.9236 1.0
H H3 2 0.0675 0.6406 0.8227 1.0
H H4 2 0.1669 0.8100 0.3993 1.0
H H5 2 0.1731 0.6988 0.1654 1.0
H H6 2 0.1814 0.0758 0.3889 1.0
H H7 2 0.1919 0.1499 0.0340 1.0
H H8 2 0.2216 0.3194 0.6799 1.0
H H9 2 0.2279 0.6175 0.5284 1.0
H H10 2 0.2660 0.2540 0.5040 1.0
H H11 2 0.3132 0.6079 0.0456 1.0
H H12 2 0.3181 0.6780 0.6531 1.0
H H13 2 0.3269 0.5744 0.8699 1.0
H H14 2 0.3374 0.2121 0.8939 1.0
H H15 2 0.3934 0.3567 0.6175 1.0
H H16 2 0.4072 0.8083 0.2777 1.0
H H17 2 0.4564 0.3117 0.7685 1.0
C C18 2 0.1005 0.5406 0.8656 1.0
C C19 2 0.1656 0.9346 0.1090 1.0
C C20 2 0.2001 0.8390 0.4483 1.0
C C21 2 0.2038 0.7711 0.1138 1.0
C C22 2 0.2093 0.9970 0.4410 1.0
C C23 2 0.2138 0.0414 0.0350 1.0
C C24 2 0.2386 0.7222 0.5261 1.0
C C25 2 0.2631 0.0312 0.5164 1.0
C C26 2 0.2869 0.7175 0.0420 1.0
C C27 2 0.2927 0.7568 0.6008 1.0
C C28 2 0.2964 0.9893 0.9599 1.0
C C29 2 0.3048 0.3784 0.2996 1.0
C C30 2 0.3073 0.9139 0.5941 1.0
C C31 2 0.3316 0.1430 0.6183 1.0
C C32 2 0.3337 0.8237 0.9625 1.0
C C33 2 0.3449 0.2732 0.6615 1.0
C C34 2 0.3493 0.1092 0.8857 1.0
C C35 2 0.4652 0.2216 0.7419 1.0
S S36 2 0.1841 0.4950 0.3585 1.0
Br Br37 2 0.0490 0.0073 0.2093 1.0
N N38 2 0.2800 0.1726 0.5344 1.0
N N39 2 0.3520 0.9882 0.6571 1.0
N N40 2 0.3925 0.2950 0.2587 1.0
N N41 2 0.4117 0.0871 0.8088 1.0
O O42 2 0.2822 0.4981 0.8665 1.0
O O43 2 0.4098 0.7641 0.8952 1.0
]
|
[0.288,0.284,0.298,0.348,0.118,0.309,0.311,0.274,0.606,0.378,0.253,0.351,0.293,0.261,0.249,0.25,0.373,0.417,0.475,0.451,1.0,0.907,0.684,0.594,0.549,0.484,0.447,0.395,0.374,0.356,0.351,0.334,0.331,0.324,0.323,0.321,0.314,0.31,0.309,0.305]
|
COD
|
2229755
|
C10H14O2
|
data_[H28C20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2342]
_cell_length_b [6.3815]
_cell_length_c [9.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C5O]
_chemical_formula_sum '[H28 C20 O4]'
_cell_volume [458.6250]
_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 0.0750 0.7550 0.8730 1.0
H H1 2 0.0760 0.1360 0.6896 1.0
H H2 2 0.0780 0.3830 0.8913 1.0
H H3 2 0.1030 0.5010 0.6728 1.0
H H4 2 0.1830 0.6910 0.0110 1.0
H H5 2 0.1920 0.4630 0.4534 1.0
H H6 2 0.2450 0.4010 0.2254 1.0
H H7 2 0.2810 0.8570 0.5411 1.0
H H8 2 0.2930 0.1230 0.7200 1.0
H H9 2 0.3040 0.7490 0.8792 1.0
H H10 2 0.3190 0.1510 0.0620 1.0
H H11 2 0.3220 0.4940 0.6865 1.0
H H12 2 0.3390 0.7840 0.3145 1.0
H H13 2 0.4440 0.4000 0.9200 1.0
C C14 2 0.1866 0.4510 0.8664 1.0
C C15 2 0.1875 0.6786 0.9104 1.0
C C16 2 0.1957 0.2007 0.6683 1.0
C C17 2 0.2013 0.4288 0.7145 1.0
C C18 2 0.2223 0.3267 0.4253 1.0
C C19 2 0.2316 0.1659 0.5205 1.0
C C20 2 0.2574 0.2886 0.2901 1.0
C C21 2 0.2763 0.9653 0.4766 1.0
C C22 2 0.2991 0.0871 0.2487 1.0
C C23 2 0.3088 0.9243 0.3423 1.0
O O24 2 0.3342 0.0389 0.1176 1.0
O O25 2 0.3346 0.3390 0.9372 1.0
]
|
[0.31,0.326,0.507,0.206,0.206,0.604,0.171,0.651,0.165,0.353,0.356,0.38,0.369,0.34,0.231,0.34,0.226,0.237,0.245,0.252,1.0,0.315,0.285,0.284,0.274,0.235,0.234,0.232,0.231,0.173,0.169,0.162,0.16,0.119,0.118,0.118,0.118,0.11,0.109,0.095]
|
COD
|
2008070
|
C54H76O6
|
data_[H304C216O24]
loop_
_atom_type_symbol
_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 [15.5930]
_cell_length_b [15.5960]
_cell_length_c [20.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H38(C9O)3]
_chemical_formula_sum '[H304 C216 O24]'
_cell_volume [4854.2929]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0034 0.2468 0.2331 1.0
H H1 4 0.0060 0.5727 0.7498 1.0
H H2 4 0.0064 0.1746 0.9711 0.792
H H3 4 0.0079 0.0260 0.2654 1.0
H H4 4 0.0199 0.5778 0.5218 0.792
H H5 4 0.0251 0.1860 0.6790 1.0
H H6 4 0.0285 0.0452 0.8739 1.0
H H7 4 0.0294 0.7227 0.4047 0.899
H H8 4 0.0332 0.0787 0.5282 1.0
H H9 4 0.0340 0.1390 0.4657 1.0
H H10 4 0.0406 0.2461 0.2670 0.101
H H11 4 0.0468 0.1799 0.1396 0.899
H H12 4 0.0534 0.7445 0.1577 1.0
H H13 4 0.0661 0.1378 0.8678 1.0
H H14 4 0.0671 0.2031 0.9467 0.208
H H15 4 0.0728 0.1709 0.5362 1.0
H H16 4 0.0738 0.0766 0.3704 1.0
H H17 4 0.0878 0.5810 0.1548 1.0
H H18 4 0.1029 0.1716 0.6675 0.101
H H19 4 0.1085 0.2255 0.1657 0.101
H H20 4 0.1130 0.6494 0.3377 0.899
H H21 4 0.1169 0.1015 0.0386 1.0
H H22 4 0.1185 0.6369 0.2175 1.0
H H23 4 0.1277 0.0367 0.9801 1.0
H H24 4 0.1391 0.1601 0.9082 0.208
H H25 4 0.1541 0.1330 0.9727 1.0
H H26 4 0.1592 0.6696 0.5671 1.0
H H27 4 0.1644 0.0930 0.2614 1.0
H H28 4 0.1682 0.0158 0.5798 1.0
H H29 4 0.1699 0.6736 0.0895 1.0
H H30 4 0.1700 0.5121 0.3477 1.0
H H31 4 0.1751 0.1749 0.4204 1.0
H H32 4 0.1801 0.7303 0.4143 1.0
H H33 4 0.2028 0.0851 0.7662 1.0
H H34 4 0.2035 0.1094 0.5897 1.0
H H35 4 0.2093 0.6009 0.5284 1.0
H H36 4 0.2098 0.5778 0.9982 1.0
H H37 4 0.2119 0.2044 0.4921 1.0
H H38 4 0.2149 0.2227 0.1286 1.0
H H39 4 0.2162 0.5088 0.2413 1.0
H H40 4 0.2262 0.6170 0.1416 1.0
H H41 4 0.2266 0.2191 0.2529 1.0
H H42 4 0.2359 0.7247 0.9736 1.0
H H43 4 0.2471 0.0465 0.8743 1.0
H H44 4 0.2563 0.0410 0.5533 1.0
H H45 4 0.2604 0.1343 0.4538 1.0
H H46 4 0.2797 0.1703 0.0891 1.0
H H47 4 0.2843 0.5875 0.4084 1.0
H H48 4 0.2909 0.0118 0.1095 1.0
H H49 4 0.2959 0.0469 0.7674 1.0
H H50 4 0.2976 0.1634 0.2926 1.0
H H51 4 0.3115 0.2487 0.6305 1.0
H H52 4 0.3235 0.2466 0.2554 1.0
H H53 4 0.3304 0.6328 0.2275 1.0
H H54 4 0.3420 0.5671 0.3501 1.0
H H55 4 0.3470 0.6158 0.9297 1.0
H H56 4 0.3491 0.2028 0.9491 1.0
H H57 4 0.3634 0.6127 0.5297 1.0
H H58 4 0.3833 0.2147 0.8785 1.0
H H59 4 0.3964 0.0237 0.3349 1.0
H H60 4 0.3977 0.0875 0.1517 1.0
H H61 4 0.4005 0.0129 0.4129 1.0
H H62 4 0.4044 0.0837 0.2302 1.0
H H63 4 0.4050 0.0512 0.9479 1.0
H H64 4 0.4115 0.2212 0.4366 1.0
H H65 4 0.4171 0.0101 0.6743 1.0
H H66 4 0.4198 0.1094 0.6865 1.0
H H67 4 0.4246 0.0370 0.5530 1.0
H H68 4 0.4253 0.1692 0.1938 1.0
H H69 4 0.4291 0.1360 0.5664 1.0
H H70 4 0.4310 0.6437 0.2357 1.0
H H71 4 0.4390 0.1522 0.0434 1.0
H H72 4 0.4399 0.0690 0.8782 1.0
H H73 4 0.4644 0.6273 0.4617 1.0
H H74 4 0.4701 0.6933 0.7748 1.0
H H75 4 0.4736 0.0627 0.3805 1.0
H H76 4 0.4864 0.0496 0.7270 1.0
H H77 4 0.4919 0.7241 0.4629 1.0
H H78 4 0.4977 0.5350 0.5619 1.0
H H79 4 0.4985 0.7269 0.1537 1.0
H H80 4 0.4996 0.5912 0.9716 1.0
C C81 4 0.0152 0.7306 0.8109 1.0
C C82 4 0.0193 0.1051 0.8841 1.0
C C83 4 0.0213 0.1161 0.9603 0.792
C C84 4 0.0430 0.5253 0.7650 1.0
C C85 4 0.0650 0.1221 0.5071 1.0
C C86 4 0.0828 0.2250 0.6854 0.101
C C87 4 0.0830 0.5436 0.8353 1.0
C C88 4 0.0888 0.1487 0.9320 0.208
C C89 4 0.0960 0.0227 0.3816 1.0
C C90 4 0.1051 0.6383 0.1693 1.0
C C91 4 0.1121 0.5129 0.7170 1.0
C C92 4 0.1138 0.0948 0.9909 1.0
C C93 4 0.1146 0.6251 0.8533 1.0
C C94 4 0.1200 0.5685 0.6633 1.0
C C95 4 0.1415 0.0109 0.4442 1.0
C C96 4 0.1527 0.0866 0.4931 1.0
C C97 4 0.1655 0.6381 0.9131 1.0
C C98 4 0.1700 0.0549 0.2263 1.0
C C99 4 0.1770 0.5693 0.9577 1.0
C C100 4 0.1842 0.6630 0.1369 1.0
C C101 4 0.1891 0.5619 0.6241 1.0
C C102 4 0.1995 0.0608 0.5602 1.0
C C103 4 0.2049 0.1565 0.4620 1.0
C C104 4 0.2061 0.6286 0.5715 1.0
C C105 4 0.2164 0.7205 0.9264 1.0
C C106 4 0.2298 0.0013 0.8428 1.0
C C107 4 0.2358 0.0675 0.1851 1.0
C C108 4 0.2368 0.0341 0.7731 1.0
C C109 4 0.2450 0.0065 0.1358 1.0
C C110 4 0.2732 0.2030 0.1289 1.0
C C111 4 0.2833 0.5769 0.3607 1.0
C C112 4 0.2847 0.1987 0.2537 1.0
C C113 4 0.2899 0.6748 0.5913 1.0
C C114 4 0.2938 0.7198 0.8846 1.0
C C115 4 0.2944 0.7361 0.6422 1.0
C C116 4 0.2951 0.1461 0.1908 1.0
C C117 4 0.3041 0.7212 0.3337 1.0
C C118 4 0.3529 0.6541 0.8948 1.0
C C119 4 0.3655 0.6535 0.5637 1.0
C C120 4 0.3692 0.7318 0.2912 1.0
C C121 4 0.3721 0.7284 0.1675 1.0
C C122 4 0.3767 0.6745 0.2307 1.0
C C123 4 0.3894 0.1191 0.1917 1.0
C C124 4 0.3975 0.2202 0.9259 1.0
C C125 4 0.4210 0.6428 0.8553 1.0
C C126 4 0.4264 0.7004 0.8030 1.0
C C127 4 0.4340 0.0156 0.3750 1.0
C C128 4 0.4444 0.6907 0.5848 1.0
C C129 4 0.4462 0.7488 0.6378 1.0
C C130 4 0.4535 0.0711 0.9259 1.0
C C131 4 0.4541 0.0585 0.6845 1.0
C C132 4 0.4625 0.0847 0.5632 1.0
C C133 4 0.4746 0.1634 0.9473 1.0
C C134 4 0.4843 0.5686 0.8699 1.0
C C135 4 0.4908 0.1671 0.0236 1.0
C C136 4 0.0119 0.7003 0.3604 0.899
O O137 4 0.0361 0.6949 0.1538 1.0
O O138 4 0.0588 0.6323 0.6494 1.0
O O139 4 0.0661 0.6310 0.3467 0.899
O O140 4 0.0830 0.2275 0.7568 0.101
O O141 4 0.0990 0.6933 0.8091 1.0
O O142 4 0.2193 0.7393 0.1689 1.0
O O143 4 0.2488 0.6509 0.3245 1.0
]
|
[0.206,0.197,0.195,0.222,0.229,0.213,0.202,0.197,0.231,0.236,0.36,0.272,0.201,0.226,0.389,0.31,0.438,0.212,0.189,0.178,1.0,0.85,0.849,0.808,0.708,0.613,0.574,0.547,0.538,0.506,0.457,0.371,0.366,0.365,0.364,0.361,0.348,0.344,0.343,0.34]
|
COD
|
2242297
|
C6H12ClN
|
data_[H48C24N4Cl4]
loop_
_atom_type_symbol
_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 [Cmc2_1]
_cell_length_a [9.1532]
_cell_length_b [8.7029]
_cell_length_c [8.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H12C6NCl]
_chemical_formula_sum '[H48 C24 N4 Cl4]'
_cell_volume [695.7132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1231 0.4137 0.9176 1.0
H H1 8 0.1231 0.4790 0.0864 1.0
H H2 8 0.1233 0.1345 0.2956 1.0
H H3 8 0.1233 0.3157 0.3078 1.0
H H4 8 0.2205 0.2040 0.0547 1.0
H H5 4 0.0000 0.0510 0.0480 1.0
H H6 4 0.0000 0.1530 0.9140 1.0
C C7 8 0.0848 0.3992 0.0202 1.0
C C8 8 0.0850 0.2285 0.2514 1.0
C C9 8 0.1223 0.2401 0.0813 1.0
N N10 4 0.0000 0.1461 0.0134 1.0
Cl Cl11 4 0.0000 0.1827 0.6579 1.0
]
|
[0.314,0.314,0.226,0.413,0.413,0.513,0.63,0.39,0.39,0.63,0.876,0.876,0.526,0.526,0.866,0.39,0.39,0.75,0.75,0.713,1.0,0.819,0.636,0.409,0.404,0.378,0.283,0.28,0.28,0.28,0.243,0.241,0.241,0.235,0.224,0.184,0.183,0.175,0.174,0.153]
|
COD
|
2224472
|
C16H19NO2S
|
data_[H152C128S8N8O16]
loop_
_atom_type_symbol
_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 [23.4900]
_cell_length_b [8.1528]
_cell_length_c [16.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C16SNO2]
_chemical_formula_sum '[H152 C128 S8 N8 O16]'
_cell_volume [3090.9363]
_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 0.0022 0.2352 0.4479 1.0
H H1 8 0.0266 0.0561 0.4491 1.0
H H2 8 0.0580 0.0979 0.6752 1.0
H H3 8 0.0611 0.0277 0.8372 1.0
H H4 8 0.0648 0.4980 0.5253 1.0
H H5 8 0.0660 0.1966 0.4961 1.0
H H6 8 0.0982 0.4940 0.2580 1.0
H H7 8 0.1111 0.0109 0.6501 1.0
H H8 8 0.1119 0.2739 0.1774 1.0
H H9 8 0.1212 0.1231 0.7289 1.0
H H10 8 0.1337 0.4019 0.6357 1.0
H H11 8 0.1675 0.0457 0.9879 1.0
H H12 8 0.1817 0.4337 0.9320 1.0
H H13 8 0.1980 0.0762 0.5572 1.0
H H14 8 0.1981 0.0971 0.3748 1.0
H H15 8 0.2019 0.3220 0.7544 1.0
H H16 8 0.2148 0.1102 0.0632 1.0
H H17 8 0.2353 0.1032 0.2341 1.0
H H18 8 0.2478 0.2816 0.2690 1.0
C C19 8 0.0363 0.1703 0.4480 1.0
C C20 8 0.0585 0.2067 0.3708 1.0
C C21 8 0.0679 0.0785 0.3211 1.0
C C22 8 0.0700 0.3654 0.3457 1.0
C C23 8 0.0872 0.0999 0.2480 1.0
C C24 8 0.0902 0.3886 0.2738 1.0
C C25 8 0.0951 0.0463 0.6958 1.0
C C26 8 0.0985 0.2566 0.2256 1.0
C C27 8 0.1484 0.4895 0.5283 1.0
C C28 8 0.1630 0.4248 0.6075 1.0
C C29 8 0.1915 0.4782 0.9850 1.0
C C30 8 0.2034 0.0197 0.0261 1.0
C C31 8 0.2206 0.3939 0.6451 1.0
C C32 8 0.2362 0.3267 0.7320 1.0
C C33 8 0.2369 0.0750 0.3993 1.0
C C34 8 0.2497 0.4873 0.5213 1.0
S S35 8 0.0561 0.4564 0.8989 1.0
N N36 8 0.0884 0.4750 0.9959 1.0
O O37 8 0.0049 0.4490 0.5999 1.0
O O38 8 0.0813 0.3216 0.8641 1.0
]
|
[0.551,0.822,0.845,0.172,0.232,0.498,0.337,0.177,0.532,0.278,0.386,0.277,0.195,0.343,0.499,0.649,0.46,0.681,0.37,0.471,1.0,0.672,0.664,0.555,0.276,0.26,0.236,0.235,0.231,0.221,0.212,0.211,0.195,0.188,0.165,0.138,0.133,0.129,0.124,0.12]
|
COD
|
2107485
|
C6H6N4O4
|
data_[H24C24N16O16]
loop_
_atom_type_symbol
_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 [13.5703]
_cell_length_b [7.8254]
_cell_length_c [7.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3(NO)2]
_chemical_formula_sum '[H24 C24 N16 O16]'
_cell_volume [826.8177]
_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 0.0519 0.2137 0.1727 1.0
H H1 4 0.1561 0.5276 0.5899 1.0
H H2 4 0.3235 0.6435 0.9398 1.0
H H3 4 0.3657 0.1777 0.9018 1.0
H H4 4 0.3926 0.5067 0.8896 1.0
H H5 4 0.4528 0.5333 0.3129 1.0
C C6 4 0.1088 0.2230 0.1257 1.0
C C7 4 0.1533 0.1326 0.5877 1.0
C C8 4 0.1670 0.0888 0.0790 1.0
C C9 4 0.2423 0.1624 0.0149 1.0
C C10 4 0.3231 0.1010 0.9403 1.0
C C11 4 0.4366 0.7238 0.8407 1.0
N N12 4 0.1291 0.5413 0.1065 1.0
N N13 4 0.3360 0.5605 0.4271 1.0
N N14 4 0.3777 0.6111 0.8966 1.0
N N15 4 0.4128 0.6074 0.3525 1.0
O O16 4 0.0592 0.5706 0.1779 1.0
O O17 4 0.1778 0.6518 0.0522 1.0
O O18 4 0.2344 0.1629 0.5199 1.0
O O19 4 0.4899 0.1865 0.7191 1.0
]
|
[0.294,0.605,0.307,0.203,0.215,0.249,0.148,0.416,0.403,0.382,0.518,0.283,0.294,0.55,0.195,0.394,0.515,0.463,0.581,0.541,1.0,0.124,0.083,0.076,0.065,0.065,0.064,0.062,0.055,0.053,0.052,0.045,0.043,0.041,0.04,0.038,0.036,0.03,0.029,0.027]
|
COD
|
2208201
|
C13H12F2N4OS
|
data_[H48C52S4N16O4F8]
loop_
_atom_type_symbol
_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 [16.0230]
_cell_length_b [11.0368]
_cell_length_c [7.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13SN4OF2]
_chemical_formula_sum '[H48 C52 S4 N16 O4 F8]'
_cell_volume [1366.0277]
_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 0.0091 0.1624 0.8928 1.0
H H1 4 0.1125 0.5118 0.0859 1.0
H H2 4 0.2043 0.5562 0.1688 1.0
H H3 4 0.2551 0.0668 0.9799 1.0
H H4 4 0.2934 0.2319 0.4700 1.0
H H5 4 0.3815 0.1380 0.7880 1.0
H H6 4 0.4004 0.5643 0.6634 1.0
H H7 4 0.4020 0.5692 0.2493 1.0
H H8 4 0.4339 0.5251 0.8558 1.0
H H9 4 0.4551 0.0666 0.9073 1.0
H H10 4 0.4728 0.1888 0.6019 1.0
H H11 4 0.4906 0.7366 0.7109 1.0
C C12 4 0.0663 0.1839 0.9102 1.0
C C13 4 0.0915 0.1980 0.4061 1.0
C C14 4 0.1295 0.0989 0.9414 1.0
C C15 4 0.1636 0.5489 0.0607 1.0
C C16 4 0.1750 0.1609 0.4297 1.0
C C17 4 0.2001 0.0318 0.4393 1.0
C C18 4 0.2138 0.1271 0.9621 1.0
C C19 4 0.2362 0.2475 0.9562 1.0
C C20 4 0.2372 0.7192 0.9191 1.0
C C21 4 0.3543 0.6685 0.8349 1.0
C C22 4 0.4216 0.5945 0.7794 1.0
C C23 4 0.4322 0.0900 0.7887 1.0
C C24 4 0.4967 0.1640 0.7195 1.0
S S25 4 0.1379 0.6987 0.9714 1.0
N N26 4 0.2581 0.5005 0.8580 1.0
N N27 4 0.2781 0.6807 0.4065 1.0
N N28 4 0.2824 0.6217 0.8774 1.0
N N29 4 0.3533 0.7141 0.3521 1.0
O O30 4 0.4116 0.5129 0.1878 1.0
F F31 4 0.0295 0.1120 0.3735 1.0
F F32 4 0.1067 0.5184 0.4510 1.0
]
|
[0.195,0.262,0.235,0.125,0.513,0.621,0.431,0.383,0.184,0.47,0.651,0.387,0.672,0.32,0.271,0.259,0.256,0.421,0.658,0.215,1.0,0.275,0.176,0.121,0.114,0.109,0.103,0.098,0.093,0.091,0.09,0.086,0.084,0.08,0.064,0.061,0.06,0.057,0.052,0.05]
|
COD
|
2210049
|
C24H18F3N3O2
|
data_[H36C48N6O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0696]
_cell_length_b [11.0945]
_cell_length_c [13.1253]
_cell_angle_alpha [106.6980]
_cell_angle_beta [99.6880]
_cell_angle_gamma [108.4590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C24N3O2F3]
_chemical_formula_sum '[H36 C48 N6 O4 F6]'
_cell_volume [1023.2365]
_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 0.0507 0.8299 0.6048 1.0
H H1 2 0.0578 0.1523 0.9395 1.0
H H2 2 0.0634 0.3786 0.8903 1.0
H H3 2 0.0794 0.1272 0.8170 1.0
H H4 2 0.0842 0.4756 0.1309 1.0
H H5 2 0.1007 0.5191 0.3755 1.0
H H6 2 0.2444 0.1481 0.9159 1.0
H H7 2 0.3063 0.9273 0.0963 1.0
H H8 2 0.3225 0.0491 0.4217 1.0
H H9 2 0.3344 0.8746 0.7220 1.0
H H10 2 0.3353 0.7273 0.1056 1.0
H H11 2 0.3474 0.8479 0.4295 1.0
H H12 2 0.3520 0.6860 0.2712 1.0
H H13 2 0.3747 0.4448 0.9072 1.0
H H14 2 0.3834 0.5648 0.4921 1.0
H H15 2 0.3951 0.8056 0.8843 1.0
H H16 2 0.4190 0.3290 0.3167 1.0
H H17 2 0.4604 0.3419 0.0955 1.0
C C18 2 0.0399 0.9593 0.8596 1.0
C C19 2 0.0423 0.5514 0.8756 1.0
C C20 2 0.0539 0.6720 0.4803 1.0
C C21 2 0.1115 0.1097 0.8852 1.0
C C22 2 0.1192 0.7767 0.5822 1.0
C C23 2 0.1278 0.2706 0.2010 1.0
C C24 2 0.1305 0.4651 0.8885 1.0
C C25 2 0.1405 0.1426 0.1988 1.0
C C26 2 0.1405 0.6772 0.8723 1.0
C C27 2 0.1491 0.5916 0.4456 1.0
C C28 2 0.1870 0.2805 0.6134 0.079
C C29 2 0.2077 0.2880 0.5873 0.921
C C30 2 0.2873 0.8028 0.6514 1.0
C C31 2 0.2987 0.1370 0.2552 1.0
C C32 2 0.3113 0.0068 0.2582 1.0
C C33 2 0.3150 0.9113 0.1640 1.0
C C34 2 0.3152 0.5043 0.8989 1.0
C C35 2 0.3160 0.6189 0.5150 1.0
C C36 2 0.3241 0.9833 0.3573 1.0
C C37 2 0.3272 0.7184 0.8845 1.0
C C38 2 0.3314 0.7924 0.1696 1.0
C C39 2 0.3392 0.8641 0.3619 1.0
C C40 2 0.3424 0.7681 0.2681 1.0
C C41 2 0.3868 0.7246 0.6182 1.0
C C42 2 0.4128 0.6309 0.8971 1.0
N N43 2 0.0507 0.7648 0.8571 1.0
N N44 2 0.1526 0.9052 0.8913 1.0
N N45 2 0.4424 0.2548 0.3139 1.0
O O46 2 0.1139 0.3660 0.5978 1.0
O O47 2 0.2470 0.3891 0.2469 1.0
F F48 2 0.0810 0.2105 0.6616 0.079
F F49 2 0.1950 0.1930 0.5220 0.079
F F50 2 0.3560 0.3470 0.6820 0.079
F F51 2 0.1170 0.1619 0.5813 0.921
F F52 2 0.2644 0.2742 0.4960 0.921
F F53 2 0.3549 0.3464 0.6718 0.921
]
|
[0.292,0.265,0.329,0.304,0.23,0.467,0.201,0.466,0.246,0.384,0.397,0.5,0.339,0.243,0.269,0.354,0.321,0.481,0.248,0.428,1.0,0.928,0.716,0.622,0.563,0.552,0.547,0.488,0.487,0.42,0.404,0.386,0.375,0.361,0.344,0.343,0.338,0.337,0.328,0.327]
|
COD
|
2238528
|
C15H22O2
|
data_[H88C60O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8347]
_cell_length_b [11.1775]
_cell_length_c [13.3479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C15O2]
_chemical_formula_sum '[H88 C60 O8]'
_cell_volume [1350.8001]
_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 0.0092 0.5788 0.9295 1.0
H H1 4 0.0118 0.1906 0.2869 1.0
H H2 4 0.0438 0.1213 0.6945 1.0
H H3 4 0.0479 0.1284 0.1447 1.0
H H4 4 0.0556 0.6299 0.1340 1.0
H H5 4 0.0632 0.1767 0.9752 1.0
H H6 4 0.1071 0.5853 0.2572 1.0
H H7 4 0.1181 0.6548 0.8911 1.0
H H8 4 0.1936 0.0872 0.5001 1.0
H H9 4 0.2681 0.1442 0.4238 1.0
H H10 4 0.2942 0.6364 0.8319 1.0
H H11 4 0.3072 0.5110 0.4742 1.0
H H12 4 0.3080 0.0103 0.4681 1.0
H H13 4 0.3106 0.6519 0.1224 1.0
H H14 4 0.3274 0.2194 0.7518 1.0
H H15 4 0.3755 0.0977 0.7115 1.0
H H16 4 0.3805 0.6798 0.3192 1.0
H H17 4 0.3886 0.7289 0.0587 1.0
H H18 4 0.4156 0.1192 0.8384 1.0
H H19 4 0.4496 0.1591 0.1601 1.0
H H20 4 0.4807 0.6295 0.1446 1.0
H H21 4 0.4981 0.2229 0.6146 1.0
C C22 4 0.0237 0.6156 0.1939 1.0
C C23 4 0.0407 0.5936 0.8694 1.0
C C24 4 0.1013 0.0230 0.3413 1.0
C C25 4 0.1187 0.0662 0.1579 1.0
C C26 4 0.1367 0.1177 0.9846 1.0
C C27 4 0.1591 0.0002 0.2520 1.0
C C28 4 0.1800 0.0433 0.0811 1.0
C C29 4 0.2293 0.0705 0.4425 1.0
C C30 4 0.2650 0.5905 0.7670 1.0
C C31 4 0.2855 0.5482 0.5988 1.0
C C32 4 0.3299 0.6178 0.6943 1.0
C C33 4 0.4030 0.6901 0.1279 1.0
C C34 4 0.4041 0.1577 0.7697 1.0
C C35 4 0.4486 0.7157 0.7190 1.0
C C36 4 0.4725 0.7192 0.3255 1.0
O O37 4 0.1873 0.1106 0.9141 1.0
O O38 4 0.3461 0.5683 0.5249 1.0
]
|
[0.214,0.316,0.207,0.181,0.521,0.281,0.275,0.235,0.176,0.418,0.561,0.351,0.345,0.311,0.31,0.923,0.586,0.355,0.288,0.494,1.0,0.65,0.627,0.54,0.537,0.48,0.401,0.394,0.394,0.272,0.268,0.266,0.251,0.246,0.244,0.24,0.23,0.225,0.22,0.217]
|
COD
|
2232043
|
B10H6K2O19
|
data_[K4B20H12O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5612]
_cell_length_b [9.2236]
_cell_length_c [11.7298]
_cell_angle_alpha [99.0380]
_cell_angle_beta [106.5950]
_cell_angle_gamma [91.3140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2B10H6O19]
_chemical_formula_sum '[K4 B20 H12 O38]'
_cell_volume [772.2571]
_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
[
K K0 2 0.0200 0.9560 0.2416 1.0
K K1 2 0.4298 0.7448 0.7123 1.0
B B2 2 0.0759 0.3331 0.4399 1.0
B B3 2 0.0838 0.6471 0.9752 1.0
B B4 2 0.0959 0.3320 0.2341 1.0
B B5 2 0.1292 0.1673 0.0549 1.0
B B6 2 0.2737 0.5156 0.4072 1.0
B B7 2 0.3158 0.0559 0.5553 1.0
B B8 2 0.3213 0.9518 0.0538 1.0
B B9 2 0.4564 0.7450 0.4040 1.0
B B10 2 0.4912 0.2461 0.9766 1.0
B B11 2 0.4978 0.1472 0.7673 1.0
H H12 2 0.0520 0.3020 0.5978 1.0
H H13 2 0.0790 0.4240 0.7870 1.0
H H14 2 0.1320 0.8920 0.4920 1.0
H H15 2 0.2130 0.3150 0.7860 1.0
H H16 2 0.2470 0.6150 0.1280 1.0
H H17 2 0.3720 0.4100 0.0370 1.0
O O18 2 0.0011 0.2375 0.9764 1.0
O O19 2 0.0133 0.2795 0.3205 1.0
O O20 2 0.0149 0.2627 0.5171 1.0
O O21 2 0.0478 0.6058 0.8550 1.0
O O22 2 0.0980 0.3366 0.7461 1.0
O O23 2 0.1715 0.2060 0.1751 1.0
O O24 2 0.1964 0.9558 0.4685 1.0
O O25 2 0.1979 0.4575 0.4859 1.0
O O26 2 0.2006 0.0495 0.9995 1.0
O O27 2 0.2111 0.5743 0.0500 1.0
O O28 2 0.2458 0.4475 0.2930 1.0
O O29 2 0.3447 0.0566 0.6748 1.0
O O30 2 0.3720 0.9527 0.1732 1.0
O O31 2 0.3816 0.8515 0.9745 1.0
O O32 2 0.3845 0.6439 0.4568 1.0
O O33 2 0.4060 0.7526 0.2855 1.0
O O34 2 0.4077 0.1569 0.5132 1.0
O O35 2 0.4224 0.2380 0.8561 1.0
O O36 2 0.4452 0.3433 0.0613 1.0
]
|
[0.349,0.359,0.338,0.339,0.345,0.485,0.364,0.535,0.362,0.514,0.456,0.304,0.446,0.607,0.357,0.434,0.643,0.525,0.287,0.273,1.0,0.86,0.769,0.769,0.695,0.626,0.506,0.458,0.442,0.349,0.34,0.34,0.309,0.287,0.285,0.283,0.277,0.275,0.274,0.27]
|
COD
|
2020131
|
C20H24N2O4
|
data_[H96C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3337]
_cell_length_b [8.6333]
_cell_length_c [24.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C10NO2]
_chemical_formula_sum '[H96 C80 N8 O16]'
_cell_volume [1777.6387]
_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 0.0082 0.8036 0.6365 1.0
H H1 4 0.0129 0.7458 0.4463 1.0
H H2 4 0.0147 0.2178 0.6418 1.0
H H3 4 0.0182 0.4570 0.7215 1.0
H H4 4 0.0191 0.1760 0.5012 1.0
H H5 4 0.0271 0.3058 0.5473 1.0
H H6 4 0.0331 0.6455 0.5560 1.0
H H7 4 0.0628 0.1345 0.2222 1.0
H H8 4 0.0679 0.6948 0.1796 1.0
H H9 4 0.0696 0.7022 0.0855 1.0
H H10 4 0.0832 0.8221 0.5456 1.0
H H11 4 0.0965 0.7309 0.2647 1.0
H H12 4 0.1019 0.8199 0.0004 1.0
H H13 4 0.1051 0.8139 0.7784 1.0
H H14 4 0.1167 0.1088 0.0512 1.0
H H15 4 0.1216 0.6563 0.6456 1.0
H H16 4 0.1375 0.3603 0.6417 1.0
H H17 4 0.1468 0.2326 0.6886 1.0
H H18 4 0.1976 0.4314 0.0609 1.0
H H19 4 0.2062 0.4843 0.9109 1.0
H H20 4 0.2108 0.4880 0.8173 1.0
H H21 4 0.2176 0.3326 0.0063 1.0
H H22 4 0.2346 0.9664 0.6267 1.0
H H23 4 0.2482 0.8757 0.6832 1.0
C C24 4 0.0038 0.2648 0.3948 1.0
C C25 4 0.0045 0.2614 0.3389 1.0
C C26 4 0.0072 0.2868 0.5088 1.0
C C27 4 0.0073 0.7744 0.3405 1.0
C C28 4 0.0112 0.2373 0.2185 1.0
C C29 4 0.0408 0.8832 0.8018 1.0
C C30 4 0.0745 0.2904 0.6647 1.0
C C31 4 0.0946 0.2128 0.0663 1.0
C C32 4 0.1098 0.3543 0.3089 1.0
C C33 4 0.1105 0.3565 0.2488 1.0
C C34 4 0.1110 0.3604 0.4221 1.0
C C35 4 0.1119 0.7561 0.6262 1.0
C C36 4 0.1133 0.7261 0.5650 1.0
C C37 4 0.1343 0.8735 0.3558 1.0
C C38 4 0.1709 0.9194 0.4102 1.0
C C39 4 0.2166 0.4485 0.3370 1.0
C C40 4 0.2189 0.4516 0.3925 1.0
C C41 4 0.2206 0.3269 0.0463 1.0
C C42 4 0.2372 0.9508 0.3154 1.0
C C43 4 0.2488 0.8630 0.6434 1.0
N N44 4 0.0965 0.2054 0.1257 1.0
N N45 4 0.2051 0.9609 0.4530 1.0
O O46 4 0.1213 0.3734 0.4768 1.0
O O47 4 0.1452 0.9667 0.8394 1.0
O O48 4 0.1921 0.4499 0.2238 1.0
O O49 4 0.2225 0.9481 0.2661 1.0
]
|
[0.331,0.461,0.258,0.27,0.27,0.124,0.341,0.341,0.261,0.261,0.412,0.228,0.305,0.24,0.428,0.993,0.662,0.266,0.169,0.169,1.0,0.361,0.357,0.351,0.351,0.26,0.235,0.233,0.199,0.197,0.179,0.178,0.157,0.15,0.148,0.143,0.141,0.141,0.134,0.133]
|
COD
|
2212649
|
C21H25Cl3N2S2Sn
|
data_[Sn4H100C84S8N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7100]
_cell_length_b [14.0410]
_cell_length_c [16.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH25C21S2N2Cl3]
_chemical_formula_sum '[Sn4 H100 C84 S8 N8 Cl12]'
_cell_volume [2520.7146]
_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 0.2644 0.5673 0.6683 1.0
H H1 4 0.0106 0.2143 0.7717 1.0
H H2 4 0.0219 0.0035 0.4011 1.0
H H3 4 0.0549 0.1078 0.6727 1.0
H H4 4 0.0725 0.6285 0.9824 1.0
H H5 4 0.0816 0.1925 0.6161 1.0
H H6 4 0.0879 0.7062 0.4369 1.0
H H7 4 0.1266 0.0306 0.4693 1.0
H H8 4 0.1322 0.2246 0.9400 1.0
H H9 4 0.1390 0.5984 0.3403 1.0
H H10 4 0.1455 0.2354 0.7471 1.0
H H11 4 0.1582 0.0651 0.9701 1.0
H H12 4 0.1622 0.0112 0.3828 1.0
H H13 4 0.1667 0.6829 0.2834 1.0
H H14 4 0.2129 0.6206 0.9648 1.0
H H15 4 0.2247 0.7264 0.4157 1.0
H H16 4 0.2309 0.0419 0.7425 1.0
H H17 4 0.2365 0.5710 0.1500 1.0
H H18 4 0.2846 0.1695 0.4834 1.0
H H19 4 0.2966 0.5640 0.5158 1.0
H H20 4 0.3106 0.6273 0.8167 1.0
H H21 4 0.3867 0.6927 0.7635 1.0
H H22 4 0.4032 0.5936 0.0781 1.0
H H23 4 0.4126 0.0038 0.3874 1.0
H H24 4 0.4267 0.5422 0.5634 1.0
H H25 4 0.4596 0.2178 0.5653 1.0
C C26 4 0.0310 0.1724 0.6577 1.0
C C27 4 0.0567 0.2364 0.7287 1.0
C C28 4 0.0970 0.0956 0.2013 1.0
C C29 4 0.1076 0.5070 0.9220 1.0
C C30 4 0.1155 0.6630 0.3247 1.0
C C31 4 0.1268 0.6111 0.9421 1.0
C C32 4 0.1368 0.7280 0.3951 1.0
C C33 4 0.2039 0.2039 0.9710 1.0
C C34 4 0.2192 0.1084 0.9900 1.0
C C35 4 0.2937 0.2332 0.4978 1.0
C C36 4 0.3037 0.0316 0.7180 1.0
C C37 4 0.3073 0.5332 0.1616 1.0
C C38 4 0.3234 0.0759 0.0381 1.0
C C39 4 0.3381 0.5264 0.5591 1.0
C C40 4 0.3646 0.6272 0.7739 1.0
C C41 4 0.3986 0.2383 0.0462 1.0
C C42 4 0.4072 0.5490 0.1190 1.0
C C43 4 0.4107 0.1441 0.0655 1.0
C C44 4 0.4124 0.0840 0.7398 1.0
C C45 4 0.4804 0.5725 0.7993 1.0
C C46 4 0.4830 0.5053 0.8603 1.0
S S47 4 0.0439 0.5144 0.6638 1.0
S S48 4 0.2537 0.1062 0.2307 1.0
N N49 4 0.0177 0.1662 0.2059 1.0
N N50 4 0.1008 0.6745 0.8729 1.0
Cl Cl51 4 0.1797 0.7228 0.6177 1.0
Cl Cl52 4 0.4109 0.1650 0.8152 1.0
Cl Cl53 4 0.4607 0.6092 0.3701 1.0
]
|
[0.291,0.254,0.237,0.347,0.404,0.117,0.285,0.157,0.382,0.134,0.22,0.19,0.494,0.374,0.142,0.468,0.244,0.419,0.379,0.299,1.0,0.987,0.937,0.723,0.669,0.608,0.567,0.504,0.503,0.5,0.489,0.454,0.44,0.439,0.437,0.432,0.379,0.377,0.371,0.359]
|
COD
|
2312421
|
C17H11BrN6
|
data_[H22C34Br2N12]
loop_
_atom_type_symbol
_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 [8.5510]
_cell_length_b [9.4214]
_cell_length_c [11.5813]
_cell_angle_alpha [85.8940]
_cell_angle_beta [70.7760]
_cell_angle_gamma [65.6400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C17BrN6]
_chemical_formula_sum '[H22 C34 Br2 N12]'
_cell_volume [800.3188]
_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 0.0087 0.3280 0.5121 1.0
H H1 2 0.0194 0.8590 0.3357 1.0
H H2 2 0.0324 0.6394 0.8246 1.0
H H3 2 0.0815 0.3104 0.8981 1.0
H H4 2 0.1120 0.0378 0.2209 1.0
H H5 2 0.1232 0.0603 0.9558 1.0
H H6 2 0.2554 0.3609 0.0959 1.0
H H7 2 0.2666 0.3437 0.7127 1.0
H H8 2 0.2969 0.3260 0.4327 1.0
H H9 2 0.3931 0.9427 0.0718 1.0
H H10 2 0.4800 0.1268 0.5846 1.0
C C11 2 0.0344 0.3534 0.2265 1.0
C C12 2 0.0353 0.6575 0.6491 1.0
C C13 2 0.0595 0.3335 0.4285 1.0
C C14 2 0.1340 0.8239 0.2762 1.0
C C15 2 0.1713 0.2240 0.8460 1.0
C C16 2 0.1862 0.9314 0.2080 1.0
C C17 2 0.1950 0.0760 0.8804 1.0
C C18 2 0.2057 0.3533 0.1793 1.0
C C19 2 0.2306 0.3327 0.3814 1.0
C C20 2 0.2789 0.2443 0.7363 1.0
C C21 2 0.3017 0.3421 0.2566 1.0
C C22 2 0.3291 0.9502 0.7993 1.0
C C23 2 0.3534 0.8729 0.1199 1.0
C C24 2 0.3560 0.7900 0.8317 1.0
C C25 2 0.4006 0.6276 0.1733 1.0
C C26 2 0.4071 0.1130 0.6604 1.0
C C27 2 0.4746 0.5384 0.8451 1.0
Br Br28 2 0.2715 0.6558 0.5828 1.0
N N29 2 0.2244 0.7508 0.8981 1.0
N N30 2 0.2400 0.6714 0.2612 1.0
N N31 2 0.2992 0.5913 0.9065 1.0
N N32 2 0.4324 0.9672 0.6896 1.0
N N33 2 0.4632 0.7211 0.0992 1.0
N N34 2 0.4818 0.3399 0.2048 1.0
]
|
[0.301,0.26,0.254,0.348,0.27,0.515,0.288,0.264,0.269,0.241,0.392,0.231,0.18,0.23,0.141,0.342,0.207,0.57,0.438,0.273,1.0,0.319,0.316,0.311,0.275,0.233,0.174,0.168,0.162,0.159,0.151,0.132,0.13,0.128,0.125,0.125,0.123,0.12,0.119,0.115]
|
COD
|
2204920
|
C13F17N
|
data_[C52N4F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5210]
_cell_length_b [9.4100]
_cell_length_c [17.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C13NF17]
_chemical_formula_sum '[C52 N4 F68]'
_cell_volume [1518.4844]
_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
[
C C0 4 0.0028 0.0844 0.3882 1.0
C C1 4 0.0416 0.6051 0.8036 1.0
C C2 4 0.0492 0.2117 0.4268 1.0
C C3 4 0.0975 0.0173 0.3525 1.0
C C4 4 0.1457 0.5187 0.1170 1.0
C C5 4 0.1808 0.2237 0.9281 1.0
C C6 4 0.2224 0.0883 0.9778 1.0
C C7 4 0.2350 0.0766 0.3560 1.0
C C8 4 0.2685 0.2144 0.3867 1.0
C C9 4 0.3100 0.5318 0.7390 1.0
C C10 4 0.3493 0.5116 0.8311 1.0
C C11 4 0.3752 0.1899 0.8595 1.0
C C12 4 0.3920 0.6530 0.8782 1.0
N N13 4 0.0075 0.1948 0.7402 1.0
F F14 4 0.0398 0.7198 0.5402 1.0
F F15 4 0.1320 0.1210 0.6033 1.0
F F16 4 0.1508 0.5262 0.4404 1.0
F F17 4 0.1896 0.0406 0.2012 1.0
F F18 4 0.1902 0.1025 0.0449 1.0
F F19 4 0.2038 0.5711 0.0644 1.0
F F20 4 0.2423 0.5366 0.1879 1.0
F F21 4 0.2833 0.6689 0.7189 1.0
F F22 4 0.2843 0.7475 0.8660 1.0
F F23 4 0.3254 0.0556 0.8527 1.0
F F24 4 0.3675 0.0630 0.9984 1.0
F F25 4 0.3751 0.2270 0.7872 1.0
F F26 4 0.4195 0.0106 0.2139 1.0
F F27 4 0.4370 0.6219 0.9544 1.0
F F28 4 0.4834 0.0569 0.3555 1.0
F F29 4 0.4860 0.6887 0.5931 1.0
F F30 4 0.4961 0.2132 0.6398 1.0
]
|
[0.426,0.426,0.45,0.209,0.538,0.321,0.425,0.519,0.203,0.298,0.571,0.225,0.543,0.286,0.321,0.324,0.334,0.633,0.432,0.369,1.0,0.765,0.733,0.592,0.576,0.548,0.544,0.539,0.511,0.504,0.488,0.468,0.418,0.41,0.401,0.397,0.395,0.375,0.37,0.352]
|
COD
|
2215440
|
C8H9NS
|
data_[H36C32S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3355]
_cell_length_b [14.7070]
_cell_length_c [5.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8SN]
_chemical_formula_sum '[H36 C32 S4 N4]'
_cell_volume [795.3228]
_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 0.0154 0.6342 0.4222 1.0
H H1 4 0.0191 0.6805 0.1863 1.0
H H2 4 0.0241 0.5742 0.2080 1.0
H H3 4 0.1769 0.6173 0.8570 1.0
H H4 4 0.2280 0.1267 0.2080 1.0
H H5 4 0.2864 0.5580 0.5813 1.0
H H6 4 0.3204 0.6830 0.1869 1.0
H H7 4 0.4278 0.1866 0.2602 1.0
H H8 4 0.4614 0.0632 0.8699 1.0
C C9 4 0.0156 0.1290 0.2426 1.0
C C10 4 0.2528 0.1243 0.5264 1.0
C C11 4 0.2787 0.6194 0.8779 1.0
C C12 4 0.3441 0.5840 0.7140 1.0
C C13 4 0.3645 0.6583 0.0755 1.0
C C14 4 0.4155 0.1244 0.5570 1.0
C C15 4 0.4846 0.1604 0.3934 1.0
C C16 4 0.4956 0.5867 0.7440 1.0
S S17 4 0.1708 0.1245 0.7469 1.0
N N18 4 0.1751 0.1258 0.3094 1.0
]
|
[0.44,0.134,0.334,0.541,0.384,0.753,0.127,0.627,0.446,0.535,0.561,0.369,0.411,0.949,0.884,0.408,0.227,0.553,0.44,0.462,1.0,0.161,0.149,0.13,0.113,0.104,0.097,0.086,0.078,0.078,0.073,0.072,0.071,0.07,0.068,0.065,0.062,0.061,0.058,0.056]
|
COD
|
2214222
|
C14H26ClN5
|
data_[H208C112.0N40Cl8]
loop_
_atom_type_symbol
_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 [19.3540]
_cell_length_b [8.1265]
_cell_length_c [22.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H26C14N5Cl]
_chemical_formula_sum '[H208 C112.0 N40 Cl8]'
_cell_volume [3473.2638]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0196 0.2749 0.3371 0.5
H H1 8 0.0280 0.2715 0.3720 0.5
H H2 8 0.0286 0.0913 0.3470 0.5
H H3 8 0.0294 0.1020 0.3683 0.5
H H4 8 0.0336 0.1196 0.2989 0.5
H H5 8 0.0498 0.0091 0.0475 0.408
H H6 8 0.0581 0.1594 0.7663 1.0
H H7 8 0.0590 0.4051 0.0204 1.0
H H8 8 0.0614 0.1292 0.4139 0.5
H H9 8 0.0632 0.1020 0.0607 0.592
H H10 8 0.0880 0.3978 0.2967 0.5
H H11 8 0.0922 0.2337 0.2604 0.5
H H12 8 0.0968 0.0119 0.9958 0.408
H H13 8 0.1071 0.0567 0.5794 0.592
H H14 8 0.1126 0.3978 0.4092 0.5
H H15 8 0.1134 0.1928 0.1005 0.408
H H16 8 0.1179 0.0974 0.5534 0.408
H H17 8 0.1206 0.4230 0.3067 0.5
H H18 8 0.1268 0.1104 0.1126 0.592
H H19 8 0.1280 0.0470 0.2298 1.0
H H20 8 0.1282 0.2321 0.4445 0.5
H H21 8 0.1413 0.2757 0.2675 0.5
H H22 8 0.1419 0.0417 0.9919 0.592
H H23 8 0.1474 0.4068 0.4084 0.5
H H24 8 0.1526 0.1303 0.7150 1.0
H H25 8 0.1604 0.3328 0.2830 0.5
H H26 8 0.1611 0.3292 0.0601 0.592
H H27 8 0.1643 0.0074 0.8923 1.0
H H28 8 0.1683 0.2282 0.9885 0.408
H H29 8 0.1698 0.2413 0.4417 0.5
H H30 8 0.1778 0.3644 0.0390 0.408
H H31 8 0.1804 0.3130 0.9949 0.592
H H32 8 0.1833 0.1081 0.0887 0.408
H H33 8 0.1886 0.3264 0.4193 0.5
H H34 8 0.1963 0.3500 0.3188 0.5
H H35 8 0.1987 0.3195 0.7968 1.0
H H36 8 0.2035 0.2659 0.8647 1.0
H H37 8 0.2039 0.0731 0.0448 0.592
H H38 8 0.2075 0.0021 0.2414 1.0
H H39 8 0.2150 0.3154 0.3953 0.5
H H40 8 0.2152 0.0766 0.3539 1.0
H H41 8 0.2467 0.3136 0.1767 1.0
C C42 8 0.0969 0.0050 0.0388 0.408
C C43 8 0.1379 0.1461 0.0695 0.408
C C44 8 0.0387 0.3768 0.6324 1.0
C C45 8 0.0440 0.1719 0.3377 0.5
C C46 8 0.0508 0.3307 0.9394 1.0
C C47 8 0.0526 0.2379 0.8444 1.0
C C48 8 0.0541 0.1708 0.3733 0.5
C C49 8 0.1091 0.0605 0.0745 0.592
C C50 8 0.1154 0.3011 0.2924 0.5
C C51 8 0.1245 0.2031 0.3523 1.0
C C52 8 0.1399 0.2990 0.4119 0.5
C C53 8 0.1470 0.2781 0.0209 1.0
C C54 8 0.1478 0.3241 0.3071 0.5
C C55 8 0.1536 0.0940 0.8064 1.0
C C56 8 0.1558 0.1004 0.0295 0.592
C C57 8 0.1611 0.0386 0.7422 1.0
C C58 8 0.1669 0.0435 0.3534 1.0
C C59 8 0.1684 0.3010 0.4044 0.5
C C60 8 0.2072 0.2289 0.8245 1.0
N N61 8 0.0126 0.4040 0.5760 1.0
N N62 8 0.0129 0.2971 0.6751 1.0
N N63 8 0.0807 0.3482 0.9965 1.0
N N64 8 0.0829 0.1654 0.8014 1.0
N N65 8 0.0849 0.2468 0.9010 1.0
Cl Cl66 8 0.1215 0.4593 0.6543 1.0
]
|
[0.54,0.284,0.393,0.228,0.304,0.328,0.262,0.178,0.264,0.504,0.284,0.268,0.418,0.141,0.163,0.848,0.504,0.373,0.463,0.916,1.0,0.774,0.709,0.521,0.505,0.486,0.412,0.383,0.373,0.36,0.349,0.346,0.333,0.331,0.274,0.271,0.265,0.262,0.257,0.254]
|
COD
|
2013297
|
C14H18O10S2
|
data_[H18C14S2O10]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [7.3770]
_cell_length_b [7.4240]
_cell_length_c [8.9340]
_cell_angle_alpha [80.0700]
_cell_angle_beta [80.9700]
_cell_angle_gamma [76.1500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7SO5]
_chemical_formula_sum '[H18 C14 S2 O10]'
_cell_volume [464.5093]
_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 0.0129 0.8994 0.1388 1.0
H H1 2 0.0470 0.2886 0.8648 1.0
H H2 2 0.0772 0.2226 0.4493 1.0
H H3 2 0.1130 0.0682 0.5916 1.0
H H4 2 0.1608 0.7298 0.0784 1.0
H H5 2 0.1979 0.2467 0.5712 1.0
H H6 2 0.2940 0.9940 0.2470 1.0
H H7 2 0.3504 0.3054 0.9129 1.0
H H8 2 0.3940 0.7110 0.5140 1.0
C C9 2 0.0531 0.7653 0.1514 1.0
C C10 2 0.0921 0.2003 0.5562 1.0
C C11 2 0.3499 0.5982 0.7087 1.0
C C12 2 0.4108 0.3836 0.9479 1.0
C C13 2 0.4291 0.5529 0.8586 1.0
C C14 2 0.4741 0.1355 0.1689 1.0
C C15 2 0.4806 0.3289 0.0880 1.0
S S16 2 0.1137 0.6826 0.3396 1.0
O O17 2 0.2108 0.5497 0.6919 1.0
O O18 2 0.2693 0.7812 0.3531 1.0
O O19 2 0.3021 0.1082 0.1988 1.0
O O20 2 0.3879 0.9808 0.8045 1.0
O O21 2 0.4485 0.6869 0.5991 1.0
]
|
[0.243,0.282,0.349,0.349,0.313,0.387,0.325,0.316,0.419,0.226,0.245,0.167,0.362,0.409,0.452,0.456,0.226,0.634,0.422,0.621,1.0,0.422,0.403,0.302,0.285,0.272,0.237,0.221,0.209,0.207,0.202,0.188,0.178,0.175,0.172,0.17,0.155,0.154,0.153,0.15]
|
COD
|
2232098
|
C7H19IN2
|
data_[H38C14I2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5157]
_cell_length_b [18.7308]
_cell_length_c [5.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C7IN2]
_chemical_formula_sum '[H38 C14 I2 N4]'
_cell_volume [569.3846]
_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 0.0450 0.1044 0.2864 1.0
H H1 2 0.0763 0.3388 0.5210 1.0
H H2 2 0.0803 0.4011 0.1515 1.0
H H3 2 0.0950 0.1630 0.6650 1.0
H H4 2 0.1327 0.0542 0.5038 1.0
H H5 2 0.1506 0.4502 0.3756 1.0
H H6 2 0.1640 0.2710 0.1960 1.0
H H7 2 0.2433 0.0258 0.9872 1.0
H H8 2 0.2490 0.2450 0.4160 1.0
H H9 2 0.2739 0.4849 0.8785 1.0
H H10 2 0.3194 0.9731 0.2003 1.0
H H11 2 0.3470 0.1580 0.6700 1.0
H H12 2 0.3528 0.5364 0.0945 1.0
H H13 2 0.3563 0.3529 0.5742 1.0
H H14 2 0.4270 0.2811 0.2530 1.0
H H15 2 0.4414 0.9435 0.6951 1.0
H H16 2 0.4510 0.1186 0.1997 1.0
H H17 2 0.4667 0.5660 0.5885 1.0
H H18 2 0.4939 0.3917 0.0862 1.0
C C19 2 0.1780 0.0948 0.4091 1.0
C C20 2 0.2052 0.4103 0.2828 1.0
C C21 2 0.2270 0.3451 0.4460 1.0
C C22 2 0.3715 0.0145 0.1131 1.0
C C23 2 0.4026 0.0769 0.2877 1.0
C C24 2 0.4032 0.4954 0.0042 1.0
C C25 2 0.4352 0.4320 0.1744 1.0
I I26 2 0.2499 0.7471 0.0979 1.0
N N27 2 0.2157 0.1570 0.5678 1.0
N N28 2 0.2795 0.2796 0.3108 1.0
]
|
[0.187,0.554,0.554,0.27,0.248,0.801,0.763,0.105,0.376,0.376,0.27,0.248,0.6,0.987,0.566,0.39,0.421,0.987,0.569,0.366,1.0,0.995,0.949,0.949,0.918,0.91,0.856,0.814,0.683,0.678,0.663,0.657,0.559,0.545,0.533,0.519,0.517,0.51,0.459,0.436]
|
COD
|
3500096
|
C6H6BNO4
|
data_[B4H24C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1432]
_cell_length_b [7.6307]
_cell_length_c [12.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH6C6NO4]
_chemical_formula_sum '[B4 H24 C24 N4 O16]'
_cell_volume [734.9575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1102 0.7435 0.9859 1.0
H H1 4 0.0570 0.0940 0.5943 1.0
H H2 4 0.0663 0.5170 0.3152 1.0
H H3 4 0.1930 0.2430 0.3015 1.0
H H4 4 0.2420 0.6600 0.1281 1.0
H H5 4 0.3491 0.5650 0.6422 1.0
H H6 4 0.4010 0.1340 0.4551 1.0
C C7 4 0.1514 0.0280 0.8800 1.0
C C8 4 0.1942 0.5717 0.4799 1.0
C C9 4 0.2266 0.1898 0.8710 1.0
C C10 4 0.3145 0.5024 0.5718 1.0
C C11 4 0.3483 0.2439 0.4616 1.0
C C12 4 0.3889 0.1578 0.0604 1.0
N N13 4 0.4790 0.7231 0.3443 1.0
O O14 4 0.0168 0.1939 0.6023 1.0
O O15 4 0.1607 0.6314 0.0757 1.0
O O16 4 0.3944 0.6499 0.8582 1.0
O O17 4 0.4562 0.6444 0.2533 1.0
]
|
[0.349,0.916,0.55,0.405,0.558,0.729,0.309,0.405,0.211,0.567,0.166,0.25,0.361,0.312,0.309,0.489,0.459,0.657,0.427,0.408,1.0,0.588,0.366,0.321,0.292,0.288,0.262,0.252,0.215,0.212,0.207,0.205,0.204,0.202,0.2,0.199,0.199,0.184,0.165,0.164]
|
COD
|
2231731
|
C22H29Cl3O13
|
data_[H116C88Cl12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.9813]
_cell_length_b [15.5062]
_cell_length_c [19.9737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H29C22Cl3O13]
_chemical_formula_sum '[H116 C88 Cl12 O52]'
_cell_volume [2781.6540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0003 0.1435 0.4934 1.0
H H1 4 0.0031 0.3974 0.5026 1.0
H H2 4 0.0091 0.6755 0.5092 1.0
H H3 4 0.0134 0.4733 0.5543 1.0
H H4 4 0.0259 0.8435 0.8331 1.0
H H5 4 0.0455 0.2089 0.2061 1.0
H H6 4 0.0509 0.8286 0.4987 1.0
H H7 4 0.0562 0.7750 0.6058 1.0
H H8 4 0.0595 0.9220 0.6111 1.0
H H9 4 0.0690 0.9869 0.0141 1.0
H H10 4 0.0737 0.6375 0.3089 1.0
H H11 4 0.0838 0.9046 0.3635 1.0
H H12 4 0.0870 0.1112 0.2139 1.0
H H13 4 0.0895 0.4133 0.6899 1.0
H H14 4 0.1114 0.0867 0.3624 1.0
H H15 4 0.1240 0.5030 0.2101 1.0
H H16 4 0.1269 0.3151 0.6977 1.0
H H17 4 0.1360 0.6732 0.8191 1.0
H H18 4 0.1380 0.0649 0.7009 1.0
H H19 4 0.1569 0.3545 0.2117 1.0
H H20 4 0.1607 0.1939 0.0037 1.0
H H21 4 0.1653 0.3519 0.1333 1.0
H H22 4 0.1706 0.6242 0.0130 1.0
H H23 4 0.1870 0.6957 0.8921 1.0
H H24 4 0.1976 0.3022 0.3332 1.0
H H25 4 0.2257 0.9694 0.1598 1.0
H H26 4 0.2291 0.1280 0.6554 1.0
H H27 4 0.2433 0.4725 0.0075 1.0
H H28 4 0.2441 0.5720 0.3974 1.0
C C29 4 0.0184 0.8577 0.7330 1.0
C C30 4 0.0301 0.1520 0.1884 1.0
C C31 4 0.0366 0.3031 0.9081 1.0
C C32 4 0.0374 0.3950 0.8807 1.0
C C33 4 0.0421 0.3040 0.9842 1.0
C C34 4 0.0430 0.5411 0.0684 1.0
C C35 4 0.0481 0.9463 0.9790 1.0
C C36 4 0.0489 0.3574 0.6995 1.0
C C37 4 0.0605 0.2146 0.0121 1.0
C C38 4 0.0613 0.9600 0.3423 1.0
C C39 4 0.0780 0.6280 0.0379 1.0
C C40 4 0.0786 0.1494 0.1177 1.0
C C41 4 0.0980 0.0338 0.3885 1.0
C C42 4 0.1065 0.4701 0.1689 1.0
C C43 4 0.1564 0.4421 0.9896 1.0
C C44 4 0.1589 0.4479 0.9136 1.0
C C45 4 0.1637 0.9012 0.2418 1.0
C C46 4 0.1891 0.3862 0.1724 1.0
C C47 4 0.1896 0.9177 0.9480 1.0
C C48 4 0.2162 0.6690 0.8507 1.0
C C49 4 0.2354 0.0788 0.6843 1.0
C C50 4 0.2481 0.4232 0.3628 1.0
Cl Cl51 4 0.0941 0.7099 0.0999 1.0
Cl Cl52 4 0.1142 0.5975 0.6764 1.0
Cl Cl53 4 0.1898 0.2439 0.8735 1.0
O O54 4 0.0265 0.4804 0.0151 1.0
O O55 4 0.0328 0.2177 0.0828 1.0
O O56 4 0.0716 0.3992 0.8105 1.0
O O57 4 0.1041 0.8352 0.2527 1.0
O O58 4 0.1314 0.8235 0.7165 1.0
O O59 4 0.1384 0.4600 0.3447 1.0
O O60 4 0.1400 0.5371 0.8956 1.0
O O61 4 0.1484 0.9713 0.2824 1.0
O O62 4 0.1521 0.0936 0.0925 1.0
O O63 4 0.1591 0.5190 0.1120 1.0
O O64 4 0.1645 0.3543 0.0084 1.0
O O65 4 0.2309 0.0148 0.4245 1.0
O O66 4 0.2317 0.8454 0.9429 1.0
]
|
[0.225,0.195,0.278,0.259,0.259,0.26,0.266,0.266,0.332,0.26,0.26,0.504,0.346,0.197,0.273,0.273,0.273,0.324,0.324,0.324,1.0,0.545,0.399,0.389,0.383,0.364,0.352,0.352,0.347,0.323,0.32,0.313,0.307,0.302,0.294,0.292,0.292,0.289,0.285,0.284]
|
COD
|
2017193
|
C18H20O10S
|
data_[H40C36S2O20]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [8.5756]
_cell_length_b [11.0381]
_cell_length_c [11.2005]
_cell_angle_alpha [100.4260]
_cell_angle_beta [103.1230]
_cell_angle_gamma [99.6600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C18SO10]
_chemical_formula_sum '[H40 C36 S2 O20]'
_cell_volume [991.0411]
_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 0.0552 0.0865 0.6171 1.0
H H1 2 0.0686 0.3005 0.1629 1.0
H H2 2 0.0833 0.3594 0.8436 0.581
H H3 2 0.0903 0.6784 0.6855 1.0
H H4 2 0.1464 0.6237 0.4611 1.0
H H5 2 0.1529 0.7236 0.0184 1.0
H H6 2 0.1653 0.0521 0.9709 1.0
H H7 2 0.1660 0.9881 0.3131 1.0
H H8 2 0.1940 0.3245 0.9155 0.419
H H9 2 0.1955 0.3852 0.7994 0.419
H H10 2 0.2228 0.3358 0.9485 0.581
H H11 2 0.2465 0.8726 0.6646 1.0
H H12 2 0.2627 0.3749 0.8292 0.581
H H13 2 0.3570 0.4073 0.9073 0.419
H H14 2 0.3692 0.7034 0.3949 1.0
H H15 2 0.3805 0.4753 0.2615 1.0
H H16 2 0.4122 0.4089 0.3745 1.0
H H17 2 0.4124 0.9581 0.2502 1.0
H H18 2 0.4256 0.7934 0.0058 1.0
H H19 2 0.4395 0.5160 0.6610 1.0
H H20 2 0.4706 0.8939 0.8425 1.0
H H21 2 0.4776 0.0355 0.6153 1.0
H H22 2 0.4884 0.8430 0.2772 1.0
C C23 2 0.0258 0.7626 0.4320 1.0
C C24 2 0.0304 0.8714 0.3859 1.0
C C25 2 0.0356 0.7587 0.8493 1.0
C C26 2 0.0728 0.7607 0.7232 1.0
C C27 2 0.1516 0.6983 0.4333 1.0
C C28 2 0.1633 0.9158 0.3449 1.0
C C29 2 0.1744 0.7202 0.9357 1.0
C C30 2 0.1763 0.9695 0.9282 1.0
C C31 2 0.1975 0.3858 0.8879 0.581
C C32 2 0.1984 0.5128 0.9565 0.419
C C33 2 0.2259 0.8633 0.7454 1.0
C C34 2 0.2344 0.5226 0.9545 0.581
C C35 2 0.2400 0.3970 0.8885 0.419
C C36 2 0.2841 0.7460 0.3930 1.0
C C37 2 0.2934 0.8562 0.3497 1.0
C C38 2 0.3333 0.8146 0.9501 1.0
C C39 2 0.3720 0.8274 0.8262 1.0
C C40 2 0.4425 0.9103 0.3121 1.0
C C41 2 0.4525 0.4309 0.3063 1.0
C C42 2 0.4592 0.3145 0.2194 1.0
S S43 2 0.1319 0.2865 0.5007 1.0
O O44 2 0.0283 0.8822 0.9100 1.0
O O45 2 0.0666 0.2086 0.3585 1.0
O O46 2 0.1471 0.4172 0.5028 1.0
O O47 2 0.1797 0.5931 0.8813 1.0
O O48 2 0.1820 0.5364 0.0634 0.419
O O49 2 0.2064 0.9806 0.8124 1.0
O O50 2 0.2727 0.2405 0.5491 1.0
O O51 2 0.3075 0.5707 0.0650 0.581
O O52 2 0.3084 0.9359 0.0055 1.0
O O53 2 0.3500 0.2526 0.1318 1.0
O O54 2 0.3925 0.7126 0.7534 1.0
]
|
[0.247,0.226,0.263,0.32,0.277,0.198,0.215,0.315,0.226,0.186,0.265,0.44,0.115,0.207,0.429,0.469,0.299,0.131,0.235,0.187,1.0,0.766,0.585,0.496,0.466,0.444,0.436,0.365,0.358,0.328,0.312,0.311,0.277,0.273,0.264,0.259,0.25,0.243,0.239,0.235]
|
COD
|
4121187
|
C19H21BrO2
|
data_[H168C152Br8O16]
loop_
_atom_type_symbol
_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_1]
_cell_length_a [11.8710]
_cell_length_b [13.1790]
_cell_length_c [21.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C19BrO2]
_chemical_formula_sum '[H168 C152 Br8 O16]'
_cell_volume [3404.4629]
_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 0.0013 0.5493 0.0325 1.0
H H1 4 0.0016 0.2573 0.8208 1.0
H H2 4 0.0087 0.1816 0.9700 1.0
H H3 4 0.0095 0.1366 0.8397 1.0
H H4 4 0.0163 0.2174 0.2521 1.0
H H5 4 0.0176 0.1011 0.6436 1.0
H H6 4 0.0214 0.5113 0.1660 1.0
H H7 4 0.0245 0.4985 0.9669 1.0
H H8 4 0.0328 0.1082 0.5290 1.0
H H9 4 0.0366 0.1188 0.0311 1.0
H H10 4 0.0449 0.2091 0.1319 1.0
H H11 4 0.0570 0.5230 0.5345 1.0
H H12 4 0.0724 0.2496 0.4337 1.0
H H13 4 0.0772 0.9386 0.1816 1.0
H H14 4 0.0785 0.7604 0.9963 1.0
H H15 4 0.0949 0.9531 0.0752 1.0
H H16 4 0.1020 0.9377 0.8355 1.0
H H17 4 0.1219 0.2143 0.7031 1.0
H H18 4 0.1296 0.8685 0.5981 1.0
H H19 4 0.1362 0.4854 0.8804 1.0
H H20 4 0.1387 0.2491 0.3327 1.0
H H21 4 0.1400 0.4542 0.3660 1.0
H H22 4 0.1451 0.7081 0.3997 1.0
H H23 4 0.1492 0.8817 0.7046 1.0
H H24 4 0.1507 0.9616 0.9673 1.0
H H25 4 0.1623 0.2965 0.9857 1.0
H H26 4 0.1633 0.2886 0.8719 1.0
H H27 4 0.1661 0.0087 0.3654 1.0
H H28 4 0.1698 0.0736 0.8889 1.0
H H29 4 0.1702 0.9304 0.4979 1.0
H H30 4 0.1732 0.6810 0.2284 1.0
H H31 4 0.1749 0.3509 0.5333 1.0
H H32 4 0.1921 0.2405 0.0490 1.0
H H33 4 0.1955 0.5285 0.0629 1.0
H H34 4 0.1967 0.5603 0.3408 1.0
H H35 4 0.2063 0.0209 0.2463 1.0
H H36 4 0.2075 0.8237 0.8942 1.0
H H37 4 0.2122 0.7428 0.4981 1.0
H H38 4 0.2269 0.4767 0.9985 1.0
H H39 4 0.2392 0.2248 0.4804 1.0
H H40 4 0.2405 0.6799 0.1279 1.0
H H41 4 0.2439 0.3380 0.4223 1.0
C C42 4 0.0018 0.2698 0.1324 1.0
C C43 4 0.0072 0.6693 0.8522 1.0
C C44 4 0.0107 0.7163 0.2069 1.0
C C45 4 0.0122 0.9497 0.3474 1.0
C C46 4 0.0187 0.3358 0.6890 1.0
C C47 4 0.0219 0.2357 0.4009 1.0
C C48 4 0.0225 0.5626 0.9898 1.0
C C49 4 0.0396 0.2033 0.8410 1.0
C C50 4 0.0492 0.3607 0.1517 1.0
C C51 4 0.0513 0.1230 0.9863 1.0
C C52 4 0.0550 0.2363 0.6832 1.0
C C53 4 0.0615 0.2356 0.3408 1.0
C C54 4 0.0782 0.8692 0.8397 1.0
C C55 4 0.0908 0.7155 0.0863 1.0
C C56 4 0.1067 0.7005 0.8819 1.0
C C57 4 0.1117 0.7699 0.3866 1.0
C C58 4 0.1235 0.6951 0.1953 1.0
C C59 4 0.1236 0.9477 0.3662 1.0
C C60 4 0.1332 0.7184 0.0202 1.0
C C61 4 0.1349 0.2213 0.8712 1.0
C C62 4 0.1365 0.9779 0.1645 1.0
C C63 4 0.1392 0.6121 0.9879 1.0
C C64 4 0.1405 0.8011 0.8747 1.0
C C65 4 0.1471 0.9866 0.1014 1.0
C C66 4 0.1634 0.6945 0.1356 1.0
C C67 4 0.1758 0.8578 0.3865 1.0
C C68 4 0.1779 0.1404 0.9757 1.0
C C69 4 0.1805 0.6289 0.9194 1.0
C C70 4 0.1896 0.9073 0.6148 1.0
C C71 4 0.1985 0.5299 0.8852 1.0
C C72 4 0.1998 0.1397 0.9044 1.0
C C73 4 0.2008 0.9156 0.6783 1.0
C C74 4 0.2036 0.4974 0.3618 1.0
C C75 4 0.2077 0.2429 0.0048 1.0
C C76 4 0.2133 0.0270 0.2030 1.0
C C77 4 0.2223 0.5422 0.0206 1.0
C C78 4 0.2348 0.0450 0.0757 1.0
C C79 4 0.2486 0.0552 0.0064 1.0
Br Br80 4 0.1018 0.4299 0.7377 1.0
Br Br81 4 0.2012 0.3624 0.1793 1.0
O O82 4 0.0114 0.0315 0.9572 1.0
O O83 4 0.1686 0.4120 0.5230 1.0
O O84 4 0.2199 0.9619 0.9756 1.0
O O85 4 0.2406 0.7697 0.0173 1.0
]
|
[0.242,0.242,0.242,0.242,0.272,0.272,0.242,0.242,0.242,0.242,0.272,0.242,0.242,0.242,0.242,0.272,0.272,0.272,0.285,0.285,1.0,1.0,0.964,0.964,0.958,0.953,0.952,0.949,0.935,0.935,0.919,0.919,0.919,0.916,0.916,0.908,0.906,0.877,0.87,0.866]
|
COD
|
2017571
|
Ba2Gd2O13Si4
|
data_[Ba8Gd8Si16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8960]
_cell_length_b [5.2120]
_cell_length_c [17.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Gd2Si4O13]
_chemical_formula_sum '[Ba8 Gd8 Si16 O52]'
_cell_volume [1144.1008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1622 0.4950 0.3329 1.0
Gd Gd1 8 0.1143 0.4905 0.5845 1.0
Si Si2 8 0.0625 0.0446 0.1840 1.0
Si Si3 8 0.1186 0.0334 0.9565 1.0
O O4 8 0.0187 0.1427 0.4001 1.0
O O5 8 0.0710 0.3241 0.9618 1.0
O O6 8 0.0804 0.2572 0.6891 1.0
O O7 8 0.1569 0.0979 0.5408 1.0
O O8 8 0.1652 0.2257 0.1936 1.0
O O9 8 0.2058 0.0416 0.9034 1.0
O O10 4 0.0000 0.1445 0.2500 1.0
]
|
[0.282,0.31,0.779,0.885,0.461,0.566,0.664,0.609,0.674,0.64,0.816,0.596,0.882,0.472,0.805,0.801,0.765,0.731,0.499,0.578,1.0,0.903,0.746,0.694,0.639,0.534,0.53,0.497,0.479,0.476,0.452,0.405,0.392,0.376,0.372,0.366,0.363,0.354,0.346,0.344]
|
COD
|
2236343
|
C8H10CoN4O6
|
data_[Co4H40C32N16O24]
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 [Pccn]
_cell_length_a [7.1216]
_cell_length_b [11.7800]
_cell_length_c [13.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CoH10C8(N2O3)2]
_chemical_formula_sum '[Co4 H40 C32 N16 O24]'
_cell_volume [1135.5682]
_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 0.2500 0.7500 0.3681 1.0
H H1 8 0.0072 0.1050 0.6833 1.0
H H2 8 0.0982 0.7150 0.6131 1.0
H H3 8 0.1636 0.5519 0.8038 1.0
H H4 8 0.1738 0.0569 0.5155 1.0
H H5 8 0.1882 0.1166 0.8599 1.0
C C6 8 0.0209 0.6841 0.5647 1.0
C C7 8 0.0934 0.1342 0.0755 1.0
C C8 8 0.0961 0.1298 0.1849 1.0
C C9 8 0.2150 0.0966 0.0054 1.0
N N10 8 0.0551 0.6886 0.4691 1.0
N N11 8 0.1403 0.1291 0.9172 1.0
O O12 8 0.0425 0.6719 0.2712 1.0
O O13 8 0.1027 0.5975 0.8426 1.0
O O14 8 0.2372 0.0849 0.2268 1.0
]
|
[0.288,0.168,0.591,0.167,0.442,0.526,0.201,0.337,0.297,0.466,0.495,0.542,0.304,0.335,0.938,0.406,0.515,0.593,0.734,0.262,1.0,0.602,0.492,0.479,0.414,0.364,0.362,0.343,0.316,0.278,0.262,0.252,0.247,0.247,0.233,0.217,0.204,0.2,0.199,0.199]
|
COD
|
2016786
|
C14H13N3OS
|
data_[H52C56S4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6328]
_cell_length_b [11.1114]
_cell_length_c [12.8839]
_cell_angle_alpha [75.2510]
_cell_angle_beta [65.6520]
_cell_angle_gamma [81.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C14SN3O]
_chemical_formula_sum '[H52 C56 S4 N12 O4]'
_cell_volume [1339.5558]
_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 0.0105 0.1766 0.3844 1.0
H H1 2 0.0196 0.0199 0.8748 1.0
H H2 2 0.0289 0.3781 0.1071 1.0
H H3 2 0.0416 0.3478 0.9330 1.0
H H4 2 0.0426 0.5308 0.2530 1.0
H H5 2 0.0584 0.3061 0.6435 1.0
H H6 2 0.0679 0.9662 0.6998 1.0
H H7 2 0.1360 0.7432 0.0736 1.0
H H8 2 0.1509 0.6558 0.5029 1.0
H H9 2 0.1579 0.1558 0.5630 1.0
H H10 2 0.1965 0.0064 0.9785 1.0
H H11 2 0.2114 0.3790 0.1941 1.0
H H12 2 0.2316 0.6950 0.6400 1.0
H H13 2 0.2931 0.4689 0.9133 1.0
H H14 2 0.3117 0.4148 0.7450 1.0
H H15 2 0.3211 0.1362 0.1812 1.0
H H16 2 0.3231 0.8084 0.9050 1.0
H H17 2 0.3601 0.8116 0.2499 1.0
H H18 2 0.3673 0.0822 0.0066 1.0
H H19 2 0.3772 0.7528 0.0845 1.0
H H20 2 0.3789 0.4328 0.4045 1.0
H H21 2 0.3801 0.3317 0.2691 1.0
H H22 2 0.4219 0.1327 0.4818 1.0
H H23 2 0.4276 0.6986 0.4378 1.0
H H24 2 0.4426 0.8482 0.6971 1.0
H H25 2 0.4513 0.3877 0.9957 1.0
C C26 2 0.0035 0.6758 0.3930 1.0
C C27 2 0.0199 0.0436 0.2412 1.0
C C28 2 0.0351 0.6772 0.9989 1.0
C C29 2 0.0426 0.6593 0.8949 1.0
C C30 2 0.0489 0.0119 0.1364 1.0
C C31 2 0.1095 0.5782 0.3624 1.0
C C32 2 0.1110 0.5124 0.2829 1.0
C C33 2 0.1220 0.0898 0.2578 1.0
C C34 2 0.1407 0.7322 0.0029 1.0
C C35 2 0.1558 0.6964 0.7933 1.0
C C36 2 0.1568 0.1081 0.4312 1.0
C C37 2 0.1778 0.0271 0.0491 1.0
C C38 2 0.2112 0.4212 0.2479 1.0
C C39 2 0.2118 0.5466 0.4081 1.0
C C40 2 0.2522 0.1048 0.1701 1.0
C C41 2 0.2527 0.7705 0.9020 1.0
C C42 2 0.2636 0.7538 0.7948 1.0
C C43 2 0.2795 0.0728 0.0659 1.0
C C44 2 0.3116 0.3929 0.2932 1.0
C C45 2 0.3116 0.4539 0.3735 1.0
C C46 2 0.3638 0.4135 0.8795 1.0
C C47 2 0.3743 0.3809 0.7793 1.0
C C48 2 0.3837 0.7983 0.6915 1.0
C C49 2 0.4234 0.2005 0.6044 1.0
C C50 2 0.4291 0.7540 0.2180 1.0
C C51 2 0.4400 0.7192 0.1188 1.0
C C52 2 0.4576 0.3642 0.9293 1.0
C C53 2 0.4789 0.2975 0.7311 1.0
S S54 2 0.2757 0.1397 0.7064 1.0
S S55 2 0.2917 0.0045 0.4197 1.0
N N56 2 0.0095 0.2615 0.5322 1.0
N N57 2 0.0859 0.1315 0.3628 1.0
N N58 2 0.1158 0.1718 0.5162 1.0
N N59 2 0.4125 0.7719 0.5927 1.0
N N60 2 0.4687 0.1787 0.4960 1.0
N N61 2 0.4981 0.7298 0.3781 1.0
O O62 2 0.1562 0.6783 0.6930 1.0
O O63 2 0.2175 0.6062 0.4857 1.0
]
|
[0.309,0.3,0.214,0.231,0.359,0.579,0.221,0.602,0.517,0.508,0.307,0.363,0.557,0.285,0.29,0.308,0.385,0.384,0.485,0.528,1.0,0.898,0.793,0.781,0.714,0.682,0.551,0.392,0.354,0.318,0.295,0.291,0.286,0.277,0.269,0.269,0.265,0.23,0.228,0.225]
|
COD
|
2237578
|
C30H28CdN10O2
|
data_[Cd2H56C60N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7544]
_cell_length_b [8.0112]
_cell_length_c [20.9382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH28C30(N5O)2]
_chemical_formula_sum '[Cd2 H56 C60 N20 O4]'
_cell_volume [1439.7356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0686 0.6842 0.8475 1.0
H H2 4 0.0937 0.0885 0.7461 1.0
H H3 4 0.1483 0.6464 0.6628 1.0
H H4 4 0.1990 0.7330 0.9780 1.0
H H5 4 0.2010 0.6723 0.2504 1.0
H H6 4 0.2324 0.5097 0.3672 1.0
H H7 4 0.3235 0.1049 0.9226 1.0
H H8 4 0.3444 0.5032 0.7693 1.0
H H9 4 0.3628 0.7414 0.4238 1.0
H H10 4 0.3993 0.1689 0.3587 1.0
H H11 4 0.4046 0.6068 0.0518 1.0
H H12 4 0.4145 0.0027 0.8782 1.0
H H13 4 0.4281 0.6200 0.4815 1.0
H H14 4 0.4904 0.7352 0.7613 1.0
C C15 4 0.0046 0.6884 0.1044 1.0
C C16 4 0.0275 0.5769 0.8455 1.0
C C17 4 0.0624 0.0309 0.3979 1.0
C C18 4 0.0704 0.0196 0.7097 1.0
C C19 4 0.1048 0.7473 0.1606 1.0
C C20 4 0.1348 0.6384 0.2123 1.0
C C21 4 0.1439 0.1508 0.4883 1.0
C C22 4 0.3265 0.0020 0.8993 1.0
C C23 4 0.3409 0.6403 0.4459 1.0
C C24 4 0.3410 0.1084 0.5935 1.0
C C25 4 0.3704 0.2104 0.6481 1.0
C C26 4 0.4252 0.5382 0.0883 1.0
C C27 4 0.4260 0.5307 0.8033 1.0
C C28 4 0.4584 0.0727 0.3581 1.0
C C29 4 0.4898 0.1690 0.7015 1.0
N N30 4 0.0518 0.2326 0.9545 1.0
N N31 4 0.1590 0.0074 0.4596 1.0
N N32 4 0.1878 0.1664 0.0803 1.0
N N33 4 0.2245 0.1886 0.5512 1.0
N N34 4 0.2753 0.1527 0.1380 1.0
O O35 4 0.2074 0.6639 0.4709 1.0
]
|
[0.32,0.201,0.228,0.297,0.348,0.315,0.662,0.482,0.383,0.381,0.555,0.38,0.339,0.314,0.294,0.59,0.408,0.504,0.534,0.724,1.0,0.454,0.417,0.307,0.26,0.242,0.23,0.21,0.209,0.201,0.198,0.197,0.194,0.192,0.188,0.182,0.173,0.173,0.172,0.163]
|
COD
|
2238971
|
C18H19N5O9
|
data_[H76C72N20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0864]
_cell_length_b [6.9698]
_cell_length_c [25.1681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18N5O9]
_chemical_formula_sum '[H76 C72 N20 O36]'
_cell_volume [1966.0036]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0201 0.0701 0.7020 1.0
H H1 4 0.0354 0.7245 0.0379 1.0
H H2 4 0.0524 0.0259 0.3592 1.0
H H3 4 0.1263 0.0505 0.2536 1.0
H H4 4 0.1688 0.2349 0.1125 1.0
H H5 4 0.2293 0.5343 0.3697 1.0
H H6 4 0.2667 0.1911 0.4083 1.0
H H7 4 0.3018 0.1805 0.7342 1.0
H H8 4 0.3026 0.5591 0.2950 1.0
H H9 4 0.3404 0.6794 0.3883 1.0
H H10 4 0.3449 0.6582 0.1735 1.0
H H11 4 0.3598 0.0223 0.3549 1.0
H H12 4 0.3627 0.0440 0.9597 1.0
H H13 4 0.4000 0.1347 0.4495 1.0
H H14 4 0.4233 0.2184 0.2740 1.0
H H15 4 0.4256 0.5514 0.7202 1.0
H H16 4 0.4326 0.0056 0.8379 1.0
H H17 4 0.4597 0.0620 0.9377 1.0
H H18 4 0.4667 0.1749 0.3732 1.0
C C19 4 0.0198 0.5371 0.1761 1.0
C C20 4 0.0875 0.5151 0.5767 1.0
C C21 4 0.0953 0.6790 0.5469 1.0
C C22 4 0.1279 0.6991 0.7118 1.0
C C23 4 0.1710 0.5274 0.7379 1.0
C C24 4 0.1745 0.1250 0.0913 1.0
C C25 4 0.1901 0.6882 0.1874 1.0
C C26 4 0.1909 0.6984 0.5307 1.0
C C27 4 0.2697 0.1018 0.0746 1.0
C C28 4 0.2847 0.0278 0.2404 1.0
C C29 4 0.2861 0.5605 0.5428 1.0
C C30 4 0.3016 0.7372 0.1897 1.0
C C31 4 0.3163 0.5439 0.3792 1.0
C C32 4 0.3360 0.2211 0.2643 1.0
C C33 4 0.3460 0.0216 0.8288 1.0
C C34 4 0.3482 0.5898 0.7173 1.0
C C35 4 0.3522 0.2141 0.4162 1.0
C C36 4 0.3802 0.1589 0.3643 1.0
N N37 4 0.0162 0.5106 0.4082 1.0
N N38 4 0.1935 0.6290 0.9980 1.0
N N39 4 0.3132 0.2223 0.8152 1.0
N N40 4 0.3593 0.2469 0.5907 1.0
N N41 4 0.3808 0.0793 0.9293 1.0
O O42 4 0.0197 0.7169 0.2036 1.0
O O43 4 0.0220 0.6535 0.3812 1.0
O O44 4 0.0946 0.1129 0.9237 1.0
O O45 4 0.1243 0.5289 0.1625 1.0
O O46 4 0.1488 0.0164 0.5078 1.0
O O47 4 0.2373 0.6401 0.9613 1.0
O O48 4 0.3739 0.1561 0.6344 1.0
O O49 4 0.3747 0.5851 0.5288 1.0
O O50 4 0.4174 0.2174 0.5605 1.0
]
|
[0.311,0.296,0.31,0.45,0.276,0.317,0.349,0.255,0.476,0.611,0.433,0.196,0.945,0.283,0.275,0.235,0.096,0.212,0.411,0.945,1.0,0.53,0.48,0.385,0.383,0.359,0.292,0.26,0.245,0.237,0.227,0.225,0.225,0.202,0.172,0.164,0.14,0.14,0.13,0.129]
|
COD
|
2211766
|
C21H21NO5S
|
data_[H84C84S4N4O20.0]
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
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 [6.8786]
_cell_length_b [17.2639]
_cell_length_c [17.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C21SNO5]
_chemical_formula_sum '[H84 C84 S4 N4 O20.0]'
_cell_volume [1925.7397]
_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 0.0371 0.5274 0.9208 1.0
H H1 4 0.0616 0.1109 0.2967 1.0
H H2 4 0.0901 0.5646 0.5983 1.0
H H3 4 0.1034 0.6741 0.0966 1.0
H H4 4 0.1521 0.6557 0.4466 1.0
H H5 4 0.1648 0.2431 0.8299 1.0
H H6 4 0.1811 0.7468 0.2484 1.0
H H7 4 0.1869 0.1753 0.1356 1.0
H H8 4 0.2018 0.5892 0.9686 1.0
H H9 4 0.2216 0.0733 0.6835 1.0
H H10 4 0.2233 0.1280 0.9494 1.0
H H11 4 0.2340 0.0606 0.0116 1.0
H H12 4 0.2354 0.1544 0.4854 1.0
H H13 4 0.2395 0.5672 0.3006 1.0
H H14 4 0.2540 0.5300 0.9099 1.0
H H15 4 0.3704 0.1535 0.7937 1.0
H H16 4 0.3930 0.7437 0.1092 1.0
H H17 4 0.3950 0.5185 0.6959 1.0
H H18 4 0.4388 0.0957 0.0058 1.0
H H19 4 0.4514 0.6397 0.9275 1.0
H H20 4 0.4853 0.7382 0.3325 1.0
C C21 4 0.0448 0.7044 0.0498 1.0
C C22 4 0.0679 0.0759 0.2568 1.0
C C23 4 0.0742 0.6938 0.4603 1.0
C C24 4 0.0848 0.5292 0.6381 1.0
C C25 4 0.0991 0.7169 0.7625 1.0
C C26 4 0.1040 0.0033 0.8601 1.0
C C27 4 0.1076 0.2111 0.7844 1.0
C C28 4 0.1121 0.5495 0.3010 1.0
C C29 4 0.1292 0.2057 0.0888 1.0
C C30 4 0.1405 0.1101 0.6974 1.0
C C31 4 0.1463 0.5607 0.9181 1.0
C C32 4 0.1583 0.1928 0.4993 1.0
C C33 4 0.1628 0.7389 0.5301 1.0
C C34 4 0.1882 0.6691 0.8311 1.0
C C35 4 0.2297 0.1573 0.7633 1.0
C C36 4 0.2505 0.2379 0.5699 1.0
C C37 4 0.2599 0.0508 0.2563 1.0
C C38 4 0.2675 0.5015 0.6969 1.0
C C39 4 0.2976 0.0824 0.9751 1.0
C C40 4 0.4030 0.6752 0.8846 1.0
C C41 4 0.4652 0.2278 0.6233 1.0
S S42 4 0.4896 0.0882 0.3292 1.0
N N43 4 0.0632 0.6154 0.8483 1.0
O O44 4 0.2928 0.0272 0.9133 1.0
O O45 4 0.3452 0.5336 0.1550 0.56
O O46 4 0.3636 0.7253 0.5766 1.0
O O47 4 0.3910 0.5224 0.1395 0.44
O O48 4 0.4157 0.6343 0.2225 0.44
O O49 4 0.4373 0.1002 0.4052 0.56
O O50 4 0.4384 0.1350 0.3840 0.44
O O51 4 0.4754 0.6616 0.2021 0.56
]
|
[0.326,0.294,0.323,0.191,0.299,0.23,0.25,0.253,0.27,0.352,0.265,0.37,0.166,0.284,0.341,0.251,0.191,0.422,0.625,0.181,1.0,0.817,0.403,0.344,0.325,0.309,0.298,0.29,0.287,0.287,0.281,0.274,0.248,0.239,0.22,0.208,0.185,0.182,0.176,0.169]
|
COD
|
2210167
|
C19H21NO2
|
data_[H168C152N8O16]
loop_
_atom_type_symbol
_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 [18.3820]
_cell_length_b [11.7845]
_cell_length_c [16.4961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19NO2]
_chemical_formula_sum '[H168 C152 N8 O16]'
_cell_volume [3326.0599]
_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 0.0012 0.0969 0.7446 1.0
H H1 4 0.0153 0.0314 0.2436 1.0
H H2 4 0.0276 0.5161 0.8365 1.0
H H3 4 0.0286 0.2018 0.1877 1.0
H H4 4 0.0380 0.1420 0.1072 1.0
H H5 4 0.0588 0.2291 0.6251 1.0
H H6 4 0.0741 0.2256 0.4670 1.0
H H7 4 0.0852 0.6891 0.6144 1.0
H H8 4 0.1073 0.0470 0.7055 1.0
H H9 4 0.1088 0.6539 0.4885 1.0
H H10 4 0.1226 0.5571 0.3666 1.0
H H11 4 0.1335 0.2004 0.4211 1.0
H H12 4 0.1360 0.0181 0.6010 1.0
H H13 4 0.1441 0.6991 0.9177 1.0
H H14 4 0.1476 0.1672 0.8412 1.0
H H15 4 0.1477 0.0585 0.1237 1.0
H H16 4 0.1594 0.5184 0.9748 1.0
H H17 4 0.1642 0.2338 0.5199 1.0
H H18 4 0.1881 0.5955 0.7597 1.0
H H19 4 0.2406 0.0677 0.7585 1.0
H H20 4 0.2415 0.6486 0.4456 1.0
H H21 4 0.2451 0.5910 0.6516 1.0
H H22 4 0.2480 0.6950 0.7733 1.0
H H23 4 0.2716 0.5865 0.8323 1.0
H H24 4 0.2798 0.7433 0.1325 1.0
H H25 4 0.2819 0.0991 0.2656 1.0
H H26 4 0.2966 0.0131 0.0656 1.0
H H27 4 0.3094 0.2179 0.7177 1.0
H H28 4 0.3244 0.5947 0.0719 1.0
H H29 4 0.3385 0.1230 0.9765 1.0
H H30 4 0.3511 0.1083 0.6281 1.0
H H31 4 0.3519 0.0831 0.4766 1.0
H H32 4 0.3571 0.1918 0.4242 1.0
H H33 4 0.3692 0.0254 0.7855 1.0
H H34 4 0.3707 0.6894 0.4729 1.0
H H35 4 0.4302 0.1518 0.5037 1.0
H H36 4 0.4561 0.2048 0.3121 1.0
H H37 4 0.4563 0.5740 0.1010 1.0
H H38 4 0.4731 0.6825 0.3717 1.0
H H39 4 0.4926 0.5526 0.3801 1.0
H H40 4 0.4964 0.6223 0.4625 1.0
H H41 4 0.4998 0.1448 0.7527 1.0
C C42 4 0.0038 0.0212 0.7244 1.0
C C43 4 0.0594 0.1983 0.1517 1.0
C C44 4 0.0884 0.5075 0.2381 1.0
C C45 4 0.0913 0.6255 0.2026 1.0
C C46 4 0.0999 0.7483 0.5864 1.0
C C47 4 0.1076 0.6429 0.1209 1.0
C C48 4 0.1139 0.7271 0.5109 1.0
C C49 4 0.1223 0.1312 0.9399 1.0
C C50 4 0.1236 0.2462 0.4641 1.0
C C51 4 0.1302 0.5551 0.0785 1.0
C C52 4 0.1355 0.6851 0.9689 1.0
C C53 4 0.1419 0.1673 0.2064 1.0
C C54 4 0.1425 0.5030 0.3346 1.0
C C55 4 0.1441 0.5771 0.0028 1.0
C C56 4 0.2266 0.5350 0.3497 1.0
C C57 4 0.2423 0.6141 0.7748 1.0
C C58 4 0.2604 0.0696 0.2059 1.0
C C59 4 0.2664 0.0158 0.8020 1.0
C C60 4 0.2669 0.6126 0.4133 1.0
C C61 4 0.2728 0.5588 0.7095 1.0
C C62 4 0.2969 0.1356 0.1509 1.0
C C63 4 0.3070 0.0896 0.0783 1.0
C C64 4 0.3145 0.2496 0.1688 1.0
C C65 4 0.3322 0.1560 0.0248 1.0
C C66 4 0.3329 0.7362 0.1436 1.0
C C67 4 0.3397 0.1845 0.6147 1.0
C C68 4 0.3439 0.5098 0.3183 1.0
C C69 4 0.3448 0.6375 0.4295 1.0
C C70 4 0.3483 0.2296 0.5409 1.0
C C71 4 0.3597 0.5868 0.7378 1.0
C C72 4 0.3597 0.6468 0.1076 1.0
C C73 4 0.3743 0.1575 0.4809 1.0
C C74 4 0.3849 0.5868 0.3825 1.0
C C75 4 0.3852 0.6843 0.6963 1.0
C C76 4 0.4384 0.6347 0.1246 1.0
C C77 4 0.4646 0.6972 0.7124 1.0
C C78 4 0.4694 0.6135 0.4008 1.0
C C79 4 0.4908 0.7128 0.1767 1.0
N N80 4 0.1387 0.1101 0.8688 1.0
N N81 4 0.1763 0.0936 0.1702 1.0
O O82 4 0.0773 0.7072 0.2404 1.0
O O83 4 0.1075 0.0553 0.9837 1.0
O O84 4 0.1765 0.2097 0.2789 1.0
O O85 4 0.4073 0.5318 0.7955 1.0
]
|
[0.357,0.337,0.424,0.264,0.225,0.265,0.294,0.231,0.561,0.195,0.324,0.251,0.397,0.812,0.231,0.245,0.701,0.115,0.275,0.37,1.0,0.924,0.543,0.355,0.331,0.301,0.269,0.245,0.243,0.234,0.227,0.227,0.22,0.22,0.218,0.201,0.192,0.185,0.178,0.167]
|
COD
|
1552130
|
C10H26I2N4OPd
|
data_[H104Pd4C40I8N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3993]
_cell_length_b [13.7266]
_cell_length_c [16.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26PdC10I2N4O]
_chemical_formula_sum '[H104 Pd4 C40 I8 N16 O4]'
_cell_volume [1786.6144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0048 0.6726 0.4408 1.0
H H1 4 0.0536 0.1917 0.9422 1.0
H H2 4 0.0685 0.5708 0.1166 1.0
H H3 4 0.0875 0.1471 0.2393 1.0
H H4 4 0.0890 0.0758 0.0617 1.0
H H5 4 0.1248 0.5479 0.9992 1.0
H H6 4 0.1555 0.0463 0.2254 1.0
H H7 4 0.1625 0.5803 0.2967 1.0
H H8 4 0.1695 0.6648 0.1203 1.0
H H9 4 0.1814 0.2400 0.5274 1.0
H H10 4 0.2224 0.6847 0.2846 1.0
H H11 4 0.2310 0.2210 0.1870 1.0
H H12 4 0.2485 0.0224 0.5837 1.0
H H13 4 0.2735 0.0717 0.9990 1.0
H H14 4 0.3011 0.1661 0.9527 1.0
H H15 4 0.3067 0.5180 0.2387 1.0
H H16 4 0.3070 0.0879 0.3885 1.0
H H17 4 0.3340 0.6350 0.8560 1.0
H H18 4 0.3474 0.6614 0.0519 1.0
H H19 4 0.3549 0.1902 0.3634 1.0
H H20 4 0.3746 0.5630 0.0108 1.0
H H21 4 0.3790 0.6414 0.4462 1.0
H H22 4 0.3980 0.6440 0.8110 1.0
H H23 4 0.4311 0.5416 0.4194 1.0
H H24 4 0.4560 0.0200 0.3370 1.0
Pd Pd25 4 0.4633 0.1198 0.2212 1.0
H H26 4 0.4820 0.2140 0.1050 1.0
C C27 4 0.1028 0.1461 0.0739 1.0
C C28 4 0.1509 0.1919 0.0081 1.0
C C29 4 0.1778 0.5943 0.1314 1.0
C C30 4 0.1840 0.1148 0.2434 1.0
C C31 4 0.2225 0.5462 0.0650 1.0
C C32 4 0.2561 0.6165 0.3012 1.0
C C33 4 0.2946 0.1420 0.0075 1.0
C C34 4 0.3302 0.1218 0.3436 1.0
C C35 4 0.3672 0.5913 0.0639 1.0
C C36 4 0.4032 0.6100 0.4006 1.0
I I37 4 0.0194 0.1299 0.7113 1.0
I I38 4 0.3909 0.6328 0.6468 1.0
N N39 4 0.2267 0.1629 0.1762 1.0
N N40 4 0.3012 0.5747 0.2332 1.0
N N41 4 0.4552 0.1598 0.0979 1.0
N N42 4 0.4725 0.0762 0.3444 1.0
O O43 4 0.4080 0.6373 0.8616 1.0
]
|
[0.288,0.142,0.332,0.441,0.322,0.593,0.21,0.359,0.457,0.344,0.536,0.382,0.607,0.521,0.426,0.246,0.283,0.37,0.616,0.32,1.0,0.352,0.338,0.311,0.308,0.272,0.263,0.252,0.231,0.227,0.211,0.2,0.2,0.193,0.192,0.189,0.188,0.182,0.181,0.174]
|
COD
|
2208456
|
C18H15BrN2O4
|
data_[H120C144Br8N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0110]
_cell_length_b [9.6430]
_cell_length_c [18.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C18Br(NO2)2]
_chemical_formula_sum '[H120 C144 Br8 N16 O32]'
_cell_volume [3453.7381]
_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 0.0021 0.0153 0.6768 1.0
H H1 8 0.0109 0.4460 0.6270 1.0
H H2 8 0.0296 0.0173 0.9076 1.0
H H3 8 0.0625 0.4397 0.4615 1.0
H H4 8 0.0648 0.1998 0.4612 1.0
H H5 8 0.0825 0.4365 0.2158 1.0
H H6 8 0.1038 0.2137 0.9663 1.0
H H7 8 0.1236 0.2798 0.3146 1.0
H H8 8 0.1431 0.3362 0.6385 1.0
H H9 8 0.1445 0.2421 0.5681 1.0
H H10 8 0.1582 0.2959 0.0791 1.0
H H11 8 0.1704 0.2878 0.2519 1.0
H H12 8 0.1819 0.1944 0.6462 1.0
H H13 8 0.2129 0.4680 0.8582 1.0
H H14 8 0.2356 0.0571 0.5292 1.0
C C15 8 0.0084 0.0158 0.1273 1.0
C C16 8 0.0089 0.1712 0.1260 1.0
C C17 8 0.0104 0.4576 0.1270 1.0
C C18 8 0.0337 0.3900 0.4261 1.0
C C19 8 0.0346 0.2466 0.4259 1.0
C C20 8 0.0528 0.2440 0.1787 1.0
C C21 8 0.0535 0.3884 0.1799 1.0
C C22 8 0.0719 0.0465 0.6074 1.0
C C23 8 0.1366 0.2821 0.9672 1.0
C C24 8 0.1431 0.2422 0.6209 1.0
C C25 8 0.1442 0.2257 0.2787 1.0
C C26 8 0.1532 0.3335 0.9020 1.0
C C27 8 0.1688 0.3323 0.0346 1.0
C C28 8 0.1884 0.1184 0.3177 1.0
C C29 8 0.2012 0.4346 0.9029 1.0
C C30 8 0.2163 0.4353 0.0367 1.0
C C31 8 0.2324 0.4869 0.9702 1.0
C C32 8 0.2496 0.0073 0.8926 1.0
Br Br33 8 0.1097 0.2662 0.8086 1.0
N N34 8 0.2039 0.0999 0.3885 1.0
N N35 8 0.2390 0.4455 0.1723 1.0
O O36 8 0.0825 0.1734 0.6358 1.0
O O37 8 0.0938 0.1607 0.2282 1.0
O O38 8 0.1080 0.0066 0.0691 1.0
O O39 8 0.2195 0.0313 0.2766 1.0
]
|
[0.589,0.416,0.741,0.469,0.351,0.547,0.328,0.329,0.403,0.35,0.613,0.654,0.631,0.682,0.971,0.241,0.531,0.503,0.376,0.418,1.0,0.688,0.629,0.604,0.545,0.539,0.506,0.451,0.411,0.38,0.367,0.337,0.285,0.272,0.259,0.254,0.254,0.25,0.247,0.215]
|
COD
|
2232536
|
C33H31Cl2NO6
|
data_[H62C66N2Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2302]
_cell_length_b [14.4055]
_cell_length_c [14.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H31C33N(ClO3)2]
_chemical_formula_sum '[H62 C66 N2 Cl4 O12]'
_cell_volume [1523.0325]
_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 0.0136 0.3247 0.2828 1.0
H H1 2 0.0196 0.9063 0.0714 1.0
H H2 2 0.0201 0.1481 0.3042 1.0
H H3 2 0.0285 0.5476 0.6623 1.0
H H4 2 0.0286 0.5240 0.1134 1.0
H H5 2 0.0537 0.3973 0.4234 1.0
H H6 2 0.0539 0.6883 0.5547 1.0
H H7 2 0.0789 0.9551 0.4477 1.0
H H8 2 0.1224 0.8748 0.7897 1.0
H H9 2 0.1418 0.2759 0.9749 1.0
H H10 2 0.1621 0.6087 0.2710 1.0
H H11 2 0.1757 0.2723 0.5679 1.0
H H12 2 0.1921 0.7906 0.7339 1.0
H H13 2 0.2183 0.3706 0.7409 1.0
H H14 2 0.2623 0.0720 0.8546 1.0
H H15 2 0.2669 0.0060 0.3304 1.0
H H16 2 0.2873 0.5935 0.8873 1.0
H H17 2 0.3199 0.9264 0.0346 1.0
H H18 2 0.3260 0.0905 0.6258 1.0
H H19 2 0.3783 0.5721 0.5879 1.0
H H20 2 0.3908 0.6298 0.4979 1.0
H H21 2 0.3956 0.2455 0.5688 1.0
H H22 2 0.3963 0.8724 0.5157 1.0
H H23 2 0.3998 0.9126 0.4165 1.0
H H24 2 0.4343 0.6772 0.5934 1.0
H H25 2 0.4400 0.4367 0.5091 1.0
H H26 2 0.4628 0.8137 0.9530 1.0
H H27 2 0.4756 0.2276 0.1683 1.0
H H28 2 0.4800 0.5462 0.3881 1.0
H H29 2 0.4817 0.6711 0.1314 1.0
H H30 2 0.4923 0.3197 0.8130 1.0
C C31 2 0.0192 0.2831 0.9887 1.0
C C32 2 0.0367 0.1377 0.4454 1.0
C C33 2 0.0528 0.1005 0.3494 1.0
C C34 2 0.0619 0.9258 0.5826 1.0
C C35 2 0.0657 0.7153 0.9640 1.0
C C36 2 0.0763 0.8608 0.0381 1.0
C C37 2 0.0775 0.5998 0.2207 1.0
C C38 2 0.0785 0.2516 0.7546 1.0
C C39 2 0.0846 0.1608 0.7875 1.0
C C40 2 0.1124 0.8440 0.7315 1.0
C C41 2 0.1138 0.9870 0.5055 1.0
C C42 2 0.1139 0.5335 0.1633 1.0
C C43 2 0.1693 0.9096 0.6588 1.0
C C44 2 0.2279 0.3105 0.7637 1.0
C C45 2 0.2304 0.1729 0.4697 1.0
C C46 2 0.2477 0.7241 0.9399 1.0
C C47 2 0.2520 0.1318 0.8311 1.0
C C48 2 0.2555 0.8728 0.0165 1.0
C C49 2 0.2556 0.0718 0.3459 1.0
C C50 2 0.2753 0.2472 0.5347 1.0
C C51 2 0.2778 0.4734 0.1713 1.0
C C52 2 0.3213 0.0101 0.5085 1.0
C C53 2 0.3334 0.6537 0.8852 1.0
C C54 2 0.3411 0.8050 0.9676 1.0
C C55 2 0.3478 0.9579 0.6726 1.0
C C56 2 0.3527 0.0939 0.4427 1.0
C C57 2 0.3875 0.0343 0.6080 1.0
C C58 2 0.3908 0.2799 0.8065 1.0
C C59 2 0.4065 0.1916 0.8401 1.0
C C60 2 0.4294 0.9250 0.4803 1.0
C C61 2 0.4438 0.6208 0.5593 1.0
C C62 2 0.4562 0.0955 0.2239 1.0
C C63 2 0.4717 0.6688 0.8326 1.0
N N64 2 0.4510 0.9323 0.7436 1.0
Cl Cl65 2 0.0647 0.1173 0.0705 1.0
Cl Cl66 2 0.1261 0.7938 0.3000 1.0
O O67 2 0.0020 0.5679 0.4893 1.0
O O68 2 0.2704 0.2649 0.4379 1.0
O O69 2 0.3161 0.4193 0.1137 1.0
O O70 2 0.3327 0.1309 0.2782 1.0
O O71 2 0.3826 0.4871 0.2489 1.0
O O72 2 0.4986 0.5146 0.7750 1.0
]
|
[0.216,0.216,0.245,0.245,0.23,0.23,0.171,0.171,0.27,0.213,0.213,0.321,0.321,0.153,0.242,0.153,0.242,0.428,0.244,0.244,1.0,0.995,0.81,0.798,0.678,0.665,0.613,0.604,0.552,0.55,0.544,0.43,0.425,0.379,0.371,0.368,0.366,0.361,0.346,0.345]
|
COD
|
2237076
|
C33H33AgN10O6
|
data_[Ag2H66C66N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5987]
_cell_length_b [13.7931]
_cell_length_c [16.1308]
_cell_angle_alpha [89.1590]
_cell_angle_beta [88.2360]
_cell_angle_gamma [82.7770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH33C33(N5O3)2]
_chemical_formula_sum '[Ag2 H66 C66 N20 O12]'
_cell_volume [1676.3522]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.3024 0.4390 0.5821 1.0
H H1 2 0.0024 0.3994 0.4167 1.0
H H2 2 0.0095 0.1377 0.4935 1.0
H H3 2 0.0289 0.9344 0.1158 1.0
H H4 2 0.0594 0.2033 0.8231 1.0
H H5 2 0.0660 0.3800 0.7500 1.0
H H6 2 0.0826 0.5656 0.1303 1.0
H H7 2 0.0890 0.2980 0.5630 1.0
H H8 2 0.0913 0.2925 0.1918 1.0
H H9 2 0.0914 0.8954 0.7713 1.0
H H10 2 0.0982 0.4213 0.9150 1.0
H H11 2 0.1123 0.7955 0.4449 1.0
H H12 2 0.1292 0.1021 0.3231 1.0
H H13 2 0.1320 0.6230 0.9143 1.0
H H14 2 0.1494 0.9293 0.9830 1.0
H H15 2 0.1862 0.3033 0.3252 1.0
H H16 2 0.1945 0.7827 0.9133 1.0
H H17 2 0.2466 0.1365 0.6675 1.0
H H18 2 0.2490 0.0230 0.4470 1.0
H H19 2 0.2793 0.8045 0.2367 1.0
H H20 2 0.2818 0.7933 0.6013 1.0
H H21 2 0.2873 0.0116 0.7650 1.0
H H22 2 0.3120 0.2065 0.0075 1.0
H H23 2 0.3426 0.0857 0.1082 1.0
H H24 2 0.3570 0.3620 0.9740 1.0
H H25 2 0.3890 0.7526 0.1081 1.0
H H26 2 0.3968 0.6489 0.5386 1.0
H H27 2 0.3997 0.4805 0.1628 1.0
H H28 2 0.4097 0.5482 0.8759 1.0
H H29 2 0.4410 0.7468 0.3495 1.0
H H30 2 0.4492 0.9211 0.5953 1.0
H H31 2 0.4509 0.1195 0.2362 1.0
H H32 2 0.4740 0.7293 0.7375 1.0
H H33 2 0.4950 0.5280 0.7140 1.0
C C34 2 0.0059 0.1698 0.5467 1.0
C C35 2 0.0065 0.2070 0.8759 1.0
C C36 2 0.0165 0.3265 0.2311 1.0
C C37 2 0.0201 0.7037 0.0839 1.0
C C38 2 0.0262 0.3906 0.8771 1.0
C C39 2 0.0362 0.6097 0.6364 1.0
C C40 2 0.0369 0.0932 0.6131 1.0
C C41 2 0.0442 0.8758 0.0871 1.0
C C42 2 0.0550 0.0534 0.3244 1.0
C C43 2 0.0762 0.3342 0.3094 1.0
C C44 2 0.0783 0.9791 0.3818 1.0
C C45 2 0.0786 0.9445 0.7310 1.0
C C46 2 0.0917 0.7016 0.0034 1.0
C C47 2 0.1173 0.8728 0.0081 1.0
C C48 2 0.1429 0.7854 0.9664 1.0
C C49 2 0.1706 0.0886 0.6692 1.0
C C50 2 0.1950 0.0145 0.7281 1.0
C C51 2 0.2497 0.5860 0.7337 1.0
C C52 2 0.2882 0.3350 0.7884 1.0
C C53 2 0.2895 0.2295 0.5040 1.0
C C54 2 0.3548 0.2194 0.0590 1.0
C C55 2 0.3732 0.1475 0.1188 1.0
C C56 2 0.3878 0.7654 0.2303 1.0
C C57 2 0.3924 0.7870 0.5742 1.0
C C58 2 0.4003 0.3117 0.0754 1.0
C C59 2 0.4378 0.1679 0.1953 1.0
C C60 2 0.4575 0.7367 0.1543 1.0
C C61 2 0.4615 0.7019 0.5363 1.0
C C62 2 0.4642 0.3328 0.1527 1.0
C C63 2 0.4823 0.2587 0.2110 1.0
C C64 2 0.4882 0.7330 0.2965 1.0
C C65 2 0.4925 0.5648 0.8326 1.0
C C66 2 0.4937 0.8625 0.5701 1.0
N N67 2 0.1211 0.3788 0.7975 1.0
N N68 2 0.1318 0.2403 0.5435 1.0
N N69 2 0.1446 0.6342 0.7915 1.0
N N70 2 0.1960 0.5681 0.6562 1.0
N N71 2 0.2226 0.5580 0.3840 1.0
N N72 2 0.3481 0.1438 0.4679 1.0
N N73 2 0.3524 0.3165 0.7106 1.0
N N74 2 0.3815 0.3076 0.5037 1.0
N N75 2 0.3818 0.3130 0.8575 1.0
N N76 2 0.4164 0.5518 0.7523 1.0
O O77 2 0.1076 0.5819 0.4368 1.0
O O78 2 0.1119 0.6138 0.9651 1.0
O O79 2 0.1982 0.5706 0.3104 1.0
O O80 2 0.2106 0.9698 0.4381 1.0
O O81 2 0.3660 0.5147 0.4050 1.0
O O82 2 0.3868 0.3857 0.0184 1.0
]
|
[0.289,0.283,0.239,0.247,0.263,0.286,0.156,0.235,0.271,0.294,0.283,0.324,0.37,0.33,0.293,0.157,0.304,0.505,0.339,0.371,1.0,0.949,0.93,0.741,0.717,0.65,0.597,0.575,0.552,0.501,0.468,0.468,0.466,0.464,0.444,0.434,0.431,0.43,0.415,0.405]
|
COD
|
2238496
|
C50H62N2O4P2PbS4
|
data_[P4H124Pb2C100S8N4O8]
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
Pb 2.3300 1.8000 1.1225
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 [12.4260]
_cell_length_b [12.9136]
_cell_length_c [17.9749]
_cell_angle_alpha [89.7528]
_cell_angle_beta [79.4467]
_cell_angle_gamma [71.2980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H62PbC50S4(NO2)2]
_chemical_formula_sum '[P4 H124 Pb2 C100 S8 N4 O8]'
_cell_volume [2681.2343]
_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 0.2946 0.3866 0.7937 1.0
P P1 2 0.3775 0.3361 0.4142 1.0
H H2 2 0.0044 0.8783 0.4722 0.907
H H3 2 0.0131 0.0146 0.5756 0.907
H H4 2 0.0154 0.5655 0.7696 1.0
H H5 2 0.0228 0.9688 0.2847 0.907
H H6 2 0.0267 0.0032 0.9266 1.0
H H7 2 0.0320 0.3423 0.6261 1.0
H H8 2 0.0344 0.3014 0.4423 1.0
H H9 2 0.0439 0.1591 0.3588 1.0
H H10 2 0.0485 0.0746 0.7299 0.093
H H11 2 0.0526 0.8126 0.2414 0.093
H H12 2 0.0530 0.9875 0.8361 1.0
H H13 2 0.0615 0.8082 0.9392 1.0
H H14 2 0.0646 0.9769 0.3927 0.093
H H15 2 0.0694 0.8504 0.2413 0.907
H H16 2 0.0720 0.1887 0.7162 0.093
H H17 2 0.0738 0.1472 0.5354 0.093
H H18 2 0.0834 0.4761 0.3766 1.0
H H19 2 0.0869 0.7877 0.8490 1.0
H H20 2 0.0877 0.6214 0.0248 1.0
H H21 2 0.1011 0.3835 0.9447 1.0
H H22 2 0.1075 0.8190 0.7060 1.0
H H23 2 0.1110 0.1813 0.6829 0.907
H H24 2 0.1144 0.9024 0.4236 0.907
H H25 2 0.1167 0.9408 0.3050 0.093
H H26 2 0.1223 0.0473 0.8776 1.0
H H27 2 0.1241 0.5393 0.5432 1.0
H H28 2 0.1289 0.1846 0.6001 0.093
H H29 2 0.1346 0.1671 0.5924 0.907
H H30 2 0.1385 0.0588 0.5890 0.093
H H31 2 0.1454 0.0623 0.6420 0.907
H H32 2 0.1457 0.1569 0.1363 1.0
H H33 2 0.1508 0.8891 0.2865 0.907
H H34 2 0.1726 0.4411 0.1991 1.0
H H35 2 0.1738 0.9004 0.0002 1.0
H H36 2 0.1762 0.8705 0.3689 0.093
H H37 2 0.1798 0.7198 0.8972 1.0
H H38 2 0.1838 0.0403 0.1724 1.0
H H39 2 0.2071 0.7042 0.0676 1.0
H H40 2 0.2108 0.0482 0.0824 1.0
H H41 2 0.2241 0.9916 0.7601 1.0
H H42 2 0.2394 0.2413 0.2029 1.0
H H43 2 0.2407 0.6833 0.1494 1.0
H H44 2 0.2510 0.7494 0.3433 1.0
H H45 2 0.2588 0.9577 0.5379 0.466
H H46 2 0.2617 0.6576 0.6878 1.0
H H47 2 0.2695 0.9424 0.9492 1.0
H H48 2 0.2715 0.1357 0.2519 1.0
H H49 2 0.2724 0.0873 0.4490 0.466
H H50 2 0.2755 0.5462 0.9708 1.0
H H51 2 0.2818 0.1013 0.4012 0.534
H H52 2 0.2932 0.8140 0.9577 1.0
H H53 2 0.3018 0.2249 0.0650 1.0
H H54 2 0.3174 0.1117 0.8346 1.0
H H55 2 0.3222 0.4237 0.9967 1.0
H H56 2 0.3262 0.9765 0.2965 0.534
H H57 2 0.3263 0.4985 0.1875 1.0
H H58 2 0.3283 0.8853 0.1181 1.0
H H59 2 0.3401 0.6670 0.0757 1.0
H H60 2 0.3588 0.0420 0.5087 0.534
H H61 2 0.3610 0.7013 0.8446 1.0
H H62 2 0.3612 0.3952 0.1286 1.0
H H63 2 0.3667 0.5684 0.3412 1.0
H H64 2 0.3687 0.7760 0.5090 0.466
H H65 2 0.3704 0.1839 0.2128 1.0
H H66 2 0.3714 0.1081 0.0215 1.0
H H67 2 0.3789 0.9477 0.6576 1.0
H H68 2 0.3932 0.0264 0.3324 0.466
H H69 2 0.4022 0.5000 0.9905 1.0
H H70 2 0.4319 0.4800 0.1174 1.0
H H71 2 0.4339 0.1644 0.0714 1.0
H H72 2 0.4517 0.8029 0.3066 0.534
H H73 2 0.4654 0.9480 0.8360 1.0
H H74 2 0.4760 0.7219 0.1191 1.0
H H75 2 0.4828 0.3437 0.2563 1.0
H H76 2 0.4857 0.8675 0.5041 0.534
H H77 2 0.4936 0.8452 0.3039 0.466
Pb Pb78 2 0.3871 0.3959 0.6031 1.0
C C79 2 0.0056 0.4731 0.1880 1.0
C C80 2 0.0140 0.1510 0.7190 0.093
C C81 2 0.0202 0.7751 0.6340 1.0
C C82 2 0.0245 0.8441 0.3574 1.0
C C83 2 0.0256 0.6917 0.5853 1.0
C C84 2 0.0334 0.9083 0.4254 0.907
C C85 2 0.0455 0.4197 0.9152 1.0
C C86 2 0.0495 0.6406 0.3681 1.0
C C87 2 0.0673 0.5826 0.0672 1.0
C C88 2 0.0710 0.8924 0.2861 0.907
C C89 2 0.0739 0.4757 0.8542 1.0
C C90 2 0.0872 0.9891 0.8809 1.0
C C91 2 0.0890 0.1350 0.5870 0.093
C C92 2 0.0965 0.7242 0.3588 1.0
C C93 2 0.1020 0.9140 0.3560 0.093
C C94 2 0.1030 0.1402 0.6397 0.907
C C95 2 0.1090 0.7620 0.6722 1.0
C C96 2 0.1175 0.4770 0.1691 1.0
C C97 2 0.1182 0.5319 0.3691 1.0
C C98 2 0.1201 0.5972 0.5772 1.0
C C99 2 0.1218 0.7908 0.8933 1.0
C C100 2 0.1505 0.5319 0.1079 1.0
C C101 2 0.1796 0.8792 0.8847 1.0
C C102 2 0.2003 0.6658 0.6613 1.0
C C103 2 0.2050 0.0846 0.1314 1.0
C C104 2 0.2155 0.6940 0.3495 1.0
C C105 2 0.2339 0.8845 0.9543 1.0
C C106 2 0.2352 0.5057 0.3592 1.0
C C107 2 0.2644 0.6592 0.0955 1.0
C C108 2 0.2725 0.5398 0.0861 1.0
C C109 2 0.2771 0.8520 0.8140 1.0
C C110 2 0.2841 0.9232 0.7573 1.0
C C111 2 0.2849 0.5863 0.3488 1.0
C C112 2 0.2985 0.1711 0.2073 1.0
C C113 2 0.3097 0.9362 0.4902 0.466
C C114 2 0.3161 0.0120 0.4382 0.466
C C115 2 0.3209 0.0973 0.1363 1.0
C C116 2 0.3226 0.4988 0.0037 1.0
C C117 2 0.3301 0.0278 0.4026 0.534
C C118 2 0.3548 0.9559 0.3418 0.534
C C119 2 0.3553 0.4724 0.1342 1.0
C C120 2 0.3605 0.1537 0.0675 1.0
C C121 2 0.3648 0.7526 0.8070 1.0
C C122 2 0.3750 0.9935 0.4654 0.534
C C123 2 0.3763 0.8975 0.6962 1.0
C C124 2 0.3765 0.8293 0.4737 0.466
C C125 2 0.3878 0.9755 0.3700 0.466
C C126 2 0.3896 0.1124 0.8446 1.0
C C127 2 0.4006 0.8869 0.1275 1.0
C C128 2 0.4064 0.2102 0.8584 1.0
C C129 2 0.4144 0.9882 0.1401 1.0
C C130 2 0.4243 0.8513 0.3507 0.534
C C131 2 0.4437 0.8876 0.4643 0.534
C C132 2 0.4523 0.8674 0.3542 0.466
C C133 2 0.4578 0.7252 0.7470 1.0
C C134 2 0.4633 0.7995 0.6920 1.0
C C135 2 0.4782 0.0150 0.8455 1.0
C C136 2 0.4882 0.7893 0.1280 1.0
S S137 2 0.2522 0.3108 0.7133 1.0
S S138 2 0.2727 0.3093 0.5039 1.0
S S139 2 0.4216 0.4450 0.7617 1.0
S S140 2 0.4880 0.4058 0.4348 1.0
N N141 2 0.2055 0.5840 0.6149 1.0
N N142 2 0.4568 0.8110 0.4130 0.534
N N143 2 0.4600 0.7957 0.4024 0.466
O O144 2 0.1859 0.4846 0.8361 1.0
O O145 2 0.3038 0.3954 0.3521 1.0
O O146 2 0.3139 0.3086 0.8635 1.0
O O147 2 0.4416 0.2196 0.3681 1.0
]
|
[0.224,0.194,0.268,0.246,0.193,0.163,0.22,0.362,0.254,0.354,0.213,0.271,0.297,0.314,0.352,0.445,0.354,0.411,0.167,0.203,1.0,0.824,0.755,0.658,0.582,0.562,0.546,0.538,0.503,0.494,0.484,0.46,0.454,0.453,0.446,0.422,0.422,0.401,0.401,0.395]
|
COD
|
2020502
|
C10H16N5O8P
|
data_[P8H128C80N40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7150]
_cell_length_b [10.5980]
_cell_length_c [35.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH16C10N5O8]
_chemical_formula_sum '[P8 H128 C80 N40 O64]'
_cell_volume [2901.0532]
_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 4 0.0042 0.9059 0.0676 1.0
P P1 4 0.1496 0.6371 0.7939 1.0
H H2 4 0.0004 0.9573 0.6613 1.0
H H3 4 0.0037 0.1037 0.1607 1.0
H H4 4 0.0103 0.8907 0.5028 1.0
H H5 4 0.0162 0.9560 0.5677 1.0
H H6 4 0.0168 0.6536 0.4847 1.0
H H7 4 0.0329 0.2379 0.3540 1.0
H H8 4 0.0568 0.5198 0.8980 1.0
H H9 4 0.0702 0.6486 0.3981 1.0
H H10 4 0.0724 0.5045 0.9914 1.0
H H11 4 0.0788 0.5814 0.2715 1.0
H H12 4 0.0889 0.8230 0.7055 1.0
H H13 4 0.0918 0.9023 0.8180 1.0
H H14 4 0.0951 0.9537 0.9882 1.0
H H15 4 0.1010 0.3282 0.2417 1.0
H H16 4 0.1034 0.2338 0.6613 1.0
H H17 4 0.1129 0.7039 0.5139 1.0
H H18 4 0.1151 0.3555 0.6132 1.0
H H19 4 0.1407 0.6791 0.0760 1.0
H H20 4 0.1463 0.6942 0.0141 1.0
H H21 4 0.1708 0.5267 0.7204 1.0
H H22 4 0.1722 0.3806 0.7328 1.0
H H23 4 0.1814 0.5267 0.1648 1.0
H H24 4 0.1847 0.1749 0.4259 1.0
H H25 4 0.1902 0.1183 0.9330 1.0
H H26 4 0.1908 0.8115 0.2433 1.0
H H27 4 0.1920 0.7746 0.4444 1.0
H H28 4 0.2016 0.8923 0.1865 1.0
H H29 4 0.2050 0.3499 0.4970 1.0
H H30 4 0.2077 0.7916 0.8884 1.0
H H31 4 0.2112 0.4674 0.0608 1.0
H H32 4 0.2385 0.9987 0.4876 1.0
H H33 4 0.2446 0.0630 0.2584 1.0
C C34 4 0.0277 0.1927 0.3787 1.0
C C35 4 0.0616 0.3887 0.2616 1.0
C C36 4 0.0636 0.6769 0.3443 1.0
C C37 4 0.0677 0.8718 0.6155 1.0
C C38 4 0.1072 0.5226 0.2503 1.0
C C39 4 0.1072 0.8032 0.6797 1.0
C C40 4 0.1364 0.8950 0.2376 1.0
C C41 4 0.1400 0.7238 0.1009 1.0
C C42 4 0.1454 0.9778 0.8266 1.0
C C43 4 0.1500 0.7575 0.6054 1.0
C C44 4 0.1719 0.9935 0.2691 1.0
C C45 4 0.1727 0.5407 0.1370 1.0
C C46 4 0.1838 0.2252 0.4024 1.0
C C47 4 0.1998 0.8499 0.3260 1.0
C C48 4 0.2009 0.6782 0.6343 1.0
C C49 4 0.2021 0.4674 0.7408 1.0
C C50 4 0.2187 0.7948 0.3913 1.0
C C51 4 0.2266 0.3372 0.6265 1.0
C C52 4 0.2276 0.1285 0.8609 1.0
C C53 4 0.2472 0.4075 0.0791 1.0
N N54 4 0.0008 0.9559 0.5923 1.0
N N55 4 0.0538 0.8890 0.6532 1.0
N N56 4 0.0968 0.7517 0.3158 1.0
N N57 4 0.1172 0.6951 0.3802 1.0
N N58 4 0.1286 0.0188 0.8608 1.0
N N59 4 0.1816 0.6959 0.6716 1.0
N N60 4 0.1835 0.7024 0.5704 1.0
N N61 4 0.2320 0.4273 0.1174 1.0
N N62 4 0.2445 0.1885 0.9270 1.0
N N63 4 0.2471 0.0522 0.8035 1.0
O O64 4 0.0057 0.0593 0.3729 1.0
O O65 4 0.0069 0.0453 0.2806 1.0
O O66 4 0.0078 0.0463 0.0682 1.0
O O67 4 0.0142 0.8417 0.0302 1.0
O O68 4 0.0159 0.9611 0.5136 1.0
O O69 4 0.0736 0.7166 0.4921 1.0
O O70 4 0.0831 0.6264 0.8337 1.0
O O71 4 0.0865 0.7405 0.7696 1.0
O O72 4 0.1134 0.5002 0.7756 1.0
O O73 4 0.1409 0.3582 0.2971 1.0
O O74 4 0.1583 0.8560 0.0944 1.0
O O75 4 0.1670 0.3607 0.4109 1.0
O O76 4 0.1716 0.9878 0.9748 1.0
O O77 4 0.1983 0.9472 0.2035 1.0
O O78 4 0.2015 0.2681 0.6604 1.0
O O79 4 0.2137 0.6325 0.0118 1.0
]
|
[0.273,0.319,0.319,0.278,0.278,0.313,0.217,0.188,0.526,0.191,0.477,0.297,0.297,0.575,0.188,0.54,0.308,0.533,0.533,0.21,1.0,0.684,0.684,0.575,0.574,0.557,0.455,0.385,0.341,0.337,0.326,0.312,0.308,0.307,0.278,0.275,0.272,0.264,0.264,0.261]
|
COD
|
2015872
|
C23H19N3O2S2
|
data_[H76C92S8N12O8]
loop_
_atom_type_symbol
_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 [9.2927]
_cell_length_b [29.3299]
_cell_length_c [7.5645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C23S2N3O2]
_chemical_formula_sum '[H76 C92 S8 N12 O8]'
_cell_volume [1981.7175]
_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 0.7457 0.6684 1.0
H H1 4 0.0754 0.2135 0.1209 1.0
H H2 4 0.0878 0.0703 0.1470 1.0
H H3 4 0.0982 0.5970 0.2342 1.0
H H4 4 0.1565 0.7170 0.9981 1.0
H H5 4 0.1936 0.6382 0.0273 1.0
H H6 4 0.2252 0.1850 0.6392 1.0
H H7 4 0.2625 0.5616 0.8608 1.0
H H8 4 0.2747 0.2230 0.9207 1.0
H H9 4 0.2823 0.7018 0.5000 1.0
H H10 4 0.3084 0.1370 0.4265 1.0
H H11 4 0.3308 0.6660 0.7855 1.0
H H12 4 0.3659 0.5169 0.8856 1.0
H H13 4 0.3908 0.0987 0.1862 1.0
H H14 4 0.4038 0.1763 0.3645 1.0
H H15 4 0.4186 0.0593 0.4812 1.0
H H16 4 0.4773 0.6333 0.3220 1.0
H H17 4 0.4783 0.7313 0.3974 1.0
H H18 4 0.4958 0.5850 0.8325 1.0
C C19 4 0.0062 0.6513 0.3298 1.0
C C20 4 0.0200 0.1983 0.1918 1.0
C C21 4 0.0347 0.7225 0.1836 1.0
C C22 4 0.0384 0.1286 0.0170 1.0
C C23 4 0.0835 0.6290 0.2230 1.0
C C24 4 0.1164 0.7002 0.0810 1.0
C C25 4 0.1305 0.0567 0.9203 1.0
C C26 4 0.1395 0.6534 0.0994 1.0
C C27 4 0.1588 0.0304 0.5771 1.0
C C28 4 0.2478 0.5045 0.1895 1.0
C C29 4 0.2606 0.5069 0.3769 1.0
C C30 4 0.3258 0.1890 0.7109 1.0
C C31 4 0.3331 0.5395 0.1298 1.0
C C32 4 0.3525 0.5466 0.9410 1.0
C C33 4 0.3550 0.2112 0.8794 1.0
C C34 4 0.3825 0.6989 0.5744 1.0
C C35 4 0.4050 0.5670 0.2710 1.0
C C36 4 0.4082 0.1517 0.4556 1.0
C C37 4 0.4115 0.6775 0.7441 1.0
C C38 4 0.4422 0.1726 0.6458 1.0
C C39 4 0.4898 0.5765 0.9569 1.0
C C40 4 0.4970 0.1066 0.2437 1.0
C C41 4 0.4986 0.7162 0.5127 1.0
S S42 4 0.0892 0.0755 0.6913 1.0
S S43 4 0.3728 0.5520 0.4782 1.0
N N44 4 0.0785 0.0831 0.0429 1.0
N N45 4 0.2032 0.0202 0.9875 1.0
N N46 4 0.4812 0.6179 0.0622 1.0
O O47 4 0.0385 0.1489 0.8766 1.0
O O48 4 0.1298 0.0339 0.4089 1.0
]
|
[0.546,0.191,0.4,0.555,0.879,0.399,0.794,0.974,0.459,0.607,0.149,0.597,0.824,0.837,0.708,0.876,0.493,0.778,0.28,0.469,1.0,0.915,0.883,0.783,0.745,0.74,0.668,0.654,0.595,0.518,0.516,0.502,0.452,0.441,0.429,0.411,0.402,0.394,0.373,0.373]
|
COD
|
2223813
|
C17H13NOS2
|
data_[H52C68S8N4O4]
loop_
_atom_type_symbol
_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 [9.8317]
_cell_length_b [16.6317]
_cell_length_c [9.3865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C17S2NO]
_chemical_formula_sum '[H52 C68 S8 N4 O4]'
_cell_volume [1531.9304]
_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 0.0060 0.6581 0.0381 1.0
H H1 4 0.0654 0.1416 0.3200 1.0
H H2 4 0.1042 0.0901 0.4564 1.0
H H3 4 0.1445 0.1054 0.8249 1.0
H H4 4 0.1530 0.0038 0.2871 1.0
H H5 4 0.2163 0.2432 0.0784 1.0
H H6 4 0.2280 0.6122 0.0408 1.0
H H7 4 0.2898 0.1184 0.1541 1.0
H H8 4 0.3530 0.1780 0.4471 1.0
H H9 4 0.3612 0.0828 0.7537 1.0
H H10 4 0.4013 0.5256 0.1089 1.0
H H11 4 0.4308 0.7218 0.1041 1.0
H H12 4 0.4940 0.5738 0.3925 1.0
C C13 4 0.0312 0.1172 0.4033 1.0
C C14 4 0.0527 0.0095 0.7268 1.0
C C15 4 0.0784 0.5575 0.1411 1.0
C C16 4 0.0863 0.5259 0.7359 1.0
C C17 4 0.1337 0.5767 0.6398 1.0
C C18 4 0.1607 0.0612 0.7676 1.0
C C19 4 0.1933 0.6798 0.4555 1.0
C C20 4 0.2099 0.5685 0.0986 1.0
C C21 4 0.2824 0.5883 0.6297 1.0
C C22 4 0.2906 0.0481 0.7249 1.0
C C23 4 0.3022 0.2250 0.0571 1.0
C C24 4 0.3144 0.5167 0.1394 1.0
C C25 4 0.3467 0.1509 0.1034 1.0
C C26 4 0.3841 0.2279 0.4798 1.0
C C27 4 0.4425 0.6727 0.5000 1.0
C C28 4 0.4756 0.1240 0.0756 1.0
C C29 4 0.4864 0.7463 0.5507 1.0
S S30 4 0.0447 0.6391 0.5166 1.0
S S31 4 0.1885 0.7486 0.3315 1.0
N N32 4 0.3064 0.6469 0.5265 1.0
O O33 4 0.3721 0.5540 0.6989 1.0
]
|
[0.233,0.309,0.349,0.444,0.326,0.242,0.158,0.432,0.425,0.251,0.547,0.239,0.38,0.589,0.149,0.411,0.547,0.269,0.261,0.267,1.0,0.983,0.983,0.873,0.865,0.774,0.717,0.709,0.673,0.583,0.465,0.412,0.376,0.371,0.348,0.34,0.325,0.286,0.283,0.278]
|
COD
|
2236130
|
C27H29N5O4S
|
data_[H116C108S4N20O16]
loop_
_atom_type_symbol
_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 [17.2626]
_cell_length_b [11.5411]
_cell_length_c [13.1313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C27SN5O4]
_chemical_formula_sum '[H116 C108 S4 N20 O16]'
_cell_volume [2587.7883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0013 0.5927 0.7310 1.0
H H1 4 0.0185 0.6323 0.6197 1.0
H H2 4 0.0405 0.7174 0.9157 1.0
H H3 4 0.0773 0.0757 0.3169 1.0
H H4 4 0.0830 0.6526 0.7188 1.0
H H5 4 0.0850 0.6430 0.3092 1.0
H H6 4 0.0898 0.5073 0.5209 1.0
H H7 4 0.1215 0.6530 0.0622 1.0
H H8 4 0.1253 0.2396 0.7913 1.0
H H9 4 0.1380 0.1774 0.9934 1.0
H H10 4 0.2113 0.5677 0.3508 1.0
H H11 4 0.2312 0.5802 0.6752 1.0
H H12 4 0.2357 0.6782 0.1892 1.0
H H13 4 0.2517 0.6318 0.7895 1.0
H H14 4 0.2851 0.1108 0.4854 1.0
H H15 4 0.2937 0.6355 0.4956 1.0
H H16 4 0.2999 0.0584 0.2885 1.0
H H17 4 0.3017 0.6449 0.1205 1.0
H H18 4 0.3220 0.1286 0.9666 1.0
H H19 4 0.3472 0.0276 0.1960 1.0
H H20 4 0.3514 0.7377 0.3331 1.0
H H21 4 0.3818 0.5541 0.9034 1.0
H H22 4 0.4021 0.6867 0.2502 1.0
H H23 4 0.4234 0.1141 0.5624 1.0
H H24 4 0.4290 0.1337 0.3741 1.0
H H25 4 0.4422 0.6389 0.6522 1.0
H H26 4 0.4787 0.6776 0.8601 1.0
H H27 4 0.4793 0.0815 0.2918 1.0
H H28 4 0.4996 0.0463 0.4106 1.0
C C29 4 0.0418 0.6005 0.6864 1.0
C C30 4 0.0765 0.0169 0.1706 1.0
C C31 4 0.0887 0.0969 0.2508 1.0
C C32 4 0.0920 0.7479 0.9321 1.0
C C33 4 0.0961 0.0476 0.0754 1.0
C C34 4 0.1170 0.2066 0.2360 1.0
C C35 4 0.1182 0.6694 0.3688 1.0
C C36 4 0.1246 0.1571 0.0587 1.0
C C37 4 0.1333 0.2369 0.1389 1.0
C C38 4 0.1404 0.7093 0.0191 1.0
C C39 4 0.1932 0.6253 0.3932 1.0
C C40 4 0.2162 0.7483 0.5442 1.0
C C41 4 0.2420 0.6653 0.4800 1.0
C C42 4 0.2686 0.7090 0.1397 1.0
C C43 4 0.2745 0.6047 0.7288 1.0
C C44 4 0.3040 0.1140 0.5570 1.0
C C45 4 0.3066 0.1232 0.7294 1.0
C C46 4 0.3291 0.5037 0.7587 1.0
C C47 4 0.3366 0.1277 0.8997 1.0
C C48 4 0.3771 0.7425 0.7728 1.0
C C49 4 0.3800 0.1162 0.5992 1.0
C C50 4 0.3844 0.1221 0.7097 1.0
C C51 4 0.4008 0.5369 0.8367 1.0
C C52 4 0.4170 0.1256 0.8927 1.0
C C53 4 0.4392 0.6487 0.8023 1.0
C C54 4 0.4459 0.1259 0.7957 1.0
C C55 4 0.4572 0.0653 0.3549 1.0
S S56 4 0.1586 0.1203 0.6139 1.0
N N57 4 0.2576 0.1173 0.6355 1.0
N N58 4 0.2797 0.1285 0.8206 1.0
N N59 4 0.3190 0.6989 0.6893 1.0
N N60 4 0.4685 0.1300 0.9897 1.0
N N61 4 0.4774 0.6294 0.7114 1.0
O O62 4 0.1318 0.0447 0.6868 1.0
O O63 4 0.1400 0.0989 0.5060 1.0
O O64 4 0.4407 0.1225 0.0704 1.0
O O65 4 0.4600 0.6425 0.5092 1.0
]
|
[0.305,0.243,0.17,0.19,0.217,0.433,0.258,0.143,0.282,0.321,0.344,0.257,0.619,0.282,0.206,0.629,0.376,0.317,0.206,0.406,1.0,0.666,0.602,0.602,0.479,0.425,0.425,0.397,0.385,0.373,0.317,0.283,0.266,0.245,0.239,0.237,0.235,0.233,0.229,0.217]
|
COD
|
2240673
|
C17H12ClN3
|
data_[H48C68N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2194]
_cell_length_b [13.4661]
_cell_length_c [10.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17N3Cl]
_chemical_formula_sum '[H48 C68 N12 Cl4]'
_cell_volume [1403.7975]
_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 0.0016 0.2130 0.4779 1.0
H H1 4 0.0147 0.5109 0.6390 1.0
H H2 4 0.1520 0.0239 0.7412 1.0
H H3 4 0.1545 0.5613 0.9490 1.0
H H4 4 0.1685 0.2275 0.3590 1.0
H H5 4 0.1940 0.6484 0.6803 1.0
H H6 4 0.2233 0.6320 0.4698 1.0
H H7 4 0.2424 0.6453 0.0364 1.0
H H8 4 0.2623 0.5311 0.0788 1.0
H H9 4 0.3790 0.6175 0.3140 1.0
H H10 4 0.3809 0.6528 0.8589 1.0
H H11 4 0.4045 0.1431 0.6730 1.0
C C12 4 0.0047 0.1669 0.4098 1.0
C C13 4 0.0129 0.0337 0.2090 1.0
C C14 4 0.0859 0.5267 0.2199 1.0
C C15 4 0.0910 0.5920 0.1177 1.0
C C16 4 0.1044 0.1755 0.3400 1.0
C C17 4 0.1096 0.1076 0.2423 1.0
C C18 4 0.1968 0.5815 0.0386 1.0
C C19 4 0.2821 0.6438 0.6650 1.0
C C20 4 0.2995 0.6345 0.5407 1.0
C C21 4 0.3088 0.1206 0.0106 1.0
C C22 4 0.3491 0.1126 0.2275 1.0
C C23 4 0.3947 0.6468 0.7723 1.0
C C24 4 0.4159 0.1175 0.1246 1.0
C C25 4 0.4309 0.6284 0.5151 1.0
C C26 4 0.4518 0.6206 0.3882 1.0
C C27 4 0.4543 0.1318 0.8758 1.0
C C28 4 0.4782 0.1410 0.7464 1.0
N N29 4 0.1870 0.1175 0.0403 1.0
N N30 4 0.2165 0.1130 0.1740 1.0
N N31 4 0.3261 0.1279 0.8870 1.0
Cl Cl32 4 0.4155 0.1026 0.3909 1.0
]
|
[0.425,0.337,0.246,0.826,0.169,0.247,0.333,0.207,0.458,0.398,0.551,0.213,0.491,0.175,0.316,0.451,0.506,0.099,0.714,0.333,1.0,0.777,0.713,0.658,0.487,0.477,0.441,0.418,0.365,0.321,0.311,0.3,0.298,0.297,0.297,0.289,0.277,0.271,0.263,0.257]
|
COD
|
2213263
|
C14H16N2O4
|
data_[H128C112N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.7570]
_cell_length_b [9.0420]
_cell_length_c [13.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7NO2]
_chemical_formula_sum '[H128 C112 N16 O32]'
_cell_volume [2610.2562]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0207 0.1303 0.4385 1.0
H H1 8 0.0416 0.3368 0.3574 1.0
H H2 8 0.0664 0.0413 0.2243 1.0
H H3 8 0.0733 0.4496 0.1907 1.0
H H4 8 0.0859 0.3421 0.1051 1.0
H H5 8 0.0869 0.2990 0.6707 1.0
H H6 8 0.1019 0.1261 0.8996 1.0
H H7 8 0.1434 0.4296 0.1546 1.0
H H8 8 0.1618 0.0688 0.0356 1.0
H H9 8 0.1633 0.1919 0.8521 1.0
H H10 8 0.1745 0.0230 0.1982 1.0
H H11 8 0.1946 0.0027 0.4473 1.0
H H12 8 0.2009 0.3710 0.4392 1.0
H H13 8 0.2105 0.2227 0.6348 1.0
H H14 8 0.2229 0.1429 0.9934 1.0
H H15 8 0.2238 0.3952 0.7552 1.0
C C16 8 0.0520 0.1838 0.5631 1.0
C C17 8 0.0730 0.3112 0.4091 1.0
C C18 8 0.0850 0.4486 0.4696 1.0
C C19 8 0.0873 0.4417 0.5655 1.0
C C20 8 0.0948 0.4163 0.9137 1.0
C C21 8 0.0985 0.4337 0.1353 1.0
C C22 8 0.1268 0.1492 0.2902 1.0
C C23 8 0.1335 0.2551 0.3628 1.0
C C24 8 0.1426 0.1766 0.9126 1.0
C C25 8 0.1796 0.0935 0.2466 1.0
C C26 8 0.1840 0.0889 0.9778 1.0
C C27 8 0.1953 0.3014 0.3904 1.0
C C28 8 0.2404 0.1421 0.2747 1.0
C C29 8 0.2483 0.2452 0.3464 1.0
N N30 8 0.0443 0.1956 0.4678 1.0
N N31 8 0.0771 0.3065 0.6103 1.0
O O32 8 0.0372 0.0719 0.6091 1.0
O O33 8 0.0655 0.1044 0.2666 1.0
O O34 8 0.0736 0.3977 0.8325 1.0
O O35 8 0.1318 0.3171 0.9595 1.0
]
|
[0.753,0.28,0.246,0.585,0.665,0.292,0.485,0.429,0.422,0.671,0.51,0.394,0.205,0.598,0.494,0.238,0.604,0.417,0.397,0.952,1.0,0.965,0.859,0.827,0.815,0.65,0.587,0.518,0.514,0.48,0.401,0.38,0.374,0.364,0.353,0.316,0.287,0.276,0.272,0.265]
|
COD
|
2228189
|
C10H14CdCl2N6O2
|
data_[Cd8H112C80N48Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4204]
_cell_length_b [7.5467]
_cell_length_c [25.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH14C10N6(ClO)2]
_chemical_formula_sum '[Cd8 H112 C80 N48 Cl16 O16]'
_cell_volume [3213.0724]
_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
[
Cd Cd0 8 0.0498 0.3379 0.6182 1.0
H H1 8 0.0063 0.2087 0.0617 1.0
H H2 8 0.0447 0.2739 0.4920 1.0
H H3 8 0.0802 0.4668 0.7463 1.0
H H4 8 0.0986 0.3977 0.8033 1.0
H H5 8 0.1284 0.9100 0.5692 1.0
H H6 8 0.1385 0.1114 0.8225 1.0
H H7 8 0.1431 0.2213 0.3356 1.0
H H8 8 0.1770 0.2029 0.2113 1.0
H H9 8 0.1992 0.3112 0.3047 1.0
H H10 8 0.2039 0.4582 0.4657 1.0
H H11 8 0.2138 0.0435 0.9438 1.0
H H12 8 0.2260 0.4512 0.9164 1.0
H H13 8 0.2319 0.1580 0.3465 1.0
H H14 8 0.2407 0.8599 0.0640 1.0
C C15 8 0.0562 0.1863 0.0042 1.0
C C16 8 0.1033 0.1613 0.9271 1.0
C C17 8 0.1133 0.2242 0.7522 1.0
C C18 8 0.1280 0.0391 0.6824 1.0
C C19 8 0.1586 0.0967 0.2218 1.0
C C20 8 0.1604 0.0686 0.2742 1.0
C C21 8 0.1741 0.0798 0.9594 1.0
C C22 8 0.1826 0.0561 0.0134 1.0
C C23 8 0.1859 0.2017 0.3193 1.0
C C24 8 0.2451 0.4733 0.4476 1.0
N N25 8 0.0007 0.2278 0.4727 1.0
N N26 8 0.0460 0.2153 0.9511 1.0
N N27 8 0.0953 0.3815 0.7693 1.0
N N28 8 0.1079 0.2005 0.6996 1.0
N N29 8 0.1232 0.8922 0.5350 1.0
N N30 8 0.1375 0.0931 0.7889 1.0
Cl Cl31 8 0.0006 0.3897 0.1535 1.0
Cl Cl32 8 0.1424 0.4409 0.5668 1.0
O O33 8 0.0888 0.1914 0.8767 1.0
O O34 8 0.1170 0.0238 0.6320 1.0
]
|
[0.314,0.608,0.947,0.617,0.463,0.825,0.365,0.251,0.405,0.286,0.733,0.655,0.198,0.411,0.59,0.494,0.678,0.337,0.551,0.819,1.0,0.894,0.821,0.809,0.695,0.695,0.669,0.666,0.643,0.625,0.594,0.563,0.546,0.538,0.521,0.502,0.492,0.481,0.473,0.469]
|
COD
|
2213376
|
C16H20N2O6
|
data_[H40C32N4O12]
loop_
_atom_type_symbol
_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 [7.9490]
_cell_length_b [10.1760]
_cell_length_c [11.8020]
_cell_angle_alpha [111.2370]
_cell_angle_beta [101.0260]
_cell_angle_gamma [103.8920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C8NO3]
_chemical_formula_sum '[H40 C32 N4 O12]'
_cell_volume [821.9458]
_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 0.0510 0.8610 0.7190 1.0
H H1 2 0.0618 0.4760 0.7891 1.0
H H2 2 0.1237 0.9970 0.2173 1.0
H H3 2 0.1580 0.5280 0.9346 1.0
H H4 2 0.1585 0.5108 0.5577 1.0
H H5 2 0.2073 0.9190 0.3756 1.0
H H6 2 0.2137 0.3063 0.2068 1.0
H H7 2 0.2271 0.6261 0.8656 1.0
H H8 2 0.2426 0.4914 0.4454 1.0
H H9 2 0.2925 0.6133 0.2484 1.0
H H10 2 0.3242 0.2071 0.8048 1.0
H H11 2 0.3502 0.2192 0.2156 1.0
H H12 2 0.3588 0.5099 0.5770 1.0
H H13 2 0.3754 0.9775 0.5757 1.0
H H14 2 0.3968 0.8250 0.4954 1.0
H H15 2 0.4020 0.3584 0.1849 1.0
H H16 2 0.4151 0.6043 0.1583 1.0
H H17 2 0.4156 0.7606 0.2508 1.0
H H18 2 0.4190 0.0910 0.0360 1.0
H H19 2 0.4273 0.8784 0.6424 1.0
C C20 2 0.0085 0.0525 0.8106 1.0
C C21 2 0.0440 0.8070 0.4464 1.0
C C22 2 0.0525 0.1314 0.7271 1.0
C C23 2 0.0583 0.7586 0.0177 1.0
C C24 2 0.0674 0.1601 0.9510 1.0
C C25 2 0.0864 0.8726 0.3665 1.0
C C26 2 0.1216 0.5612 0.8703 1.0
C C27 2 0.1358 0.2599 0.5643 1.0
C C28 2 0.2200 0.1726 0.0326 1.0
C C29 2 0.2313 0.2020 0.7403 1.0
C C30 2 0.2387 0.4684 0.5171 1.0
C C31 2 0.2578 0.9595 0.8725 1.0
C C32 2 0.2747 0.2650 0.6596 1.0
C C33 2 0.3040 0.2732 0.1726 1.0
C C34 2 0.3576 0.8767 0.5656 1.0
C C35 2 0.4070 0.6610 0.2409 1.0
N N36 2 0.0943 0.9372 0.7959 1.0
N N37 2 0.3203 0.0819 0.9871 1.0
O O38 2 0.0018 0.3585 0.0972 1.0
O O39 2 0.1699 0.8014 0.5407 1.0
O O40 2 0.1738 0.3101 0.4743 1.0
O O41 2 0.2074 0.7934 0.0904 1.0
O O42 2 0.3436 0.8727 0.8435 1.0
O O43 2 0.4480 0.3317 0.6624 1.0
]
|
[0.301,0.322,0.265,0.267,0.257,0.134,0.31,0.283,0.407,0.314,0.221,0.576,0.326,0.241,0.173,0.37,0.41,0.492,0.277,0.11,1.0,0.966,0.956,0.88,0.836,0.527,0.434,0.425,0.403,0.373,0.368,0.327,0.312,0.3,0.288,0.284,0.283,0.282,0.282,0.281]
|
COD
|
2216386
|
C9H7AgN2
|
data_[Ag4H28C36N8]
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 [P2_1]
_cell_length_a [10.0910]
_cell_length_b [6.9995]
_cell_length_c [12.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AgH7C9N2]
_chemical_formula_sum '[Ag4 H28 C36 N8]'
_cell_volume [862.8216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0135 0.6150 0.3772 1.0
Ag Ag1 2 0.0416 0.6355 0.8809 1.0
H H2 2 0.1628 0.3203 0.7790 1.0
H H3 2 0.1669 0.0050 0.0475 1.0
H H4 2 0.2060 0.8648 0.7603 1.0
H H5 2 0.2222 0.4726 0.5288 1.0
H H6 2 0.2285 0.0864 0.3002 1.0
H H7 2 0.2462 0.0457 0.4976 1.0
H H8 2 0.2835 0.5844 0.2809 1.0
H H9 2 0.2989 0.5757 0.0879 1.0
H H10 2 0.3920 0.3691 0.8322 1.0
H H11 2 0.3938 0.0673 0.1046 1.0
H H12 2 0.4367 0.9251 0.7769 1.0
H H13 2 0.4456 0.2602 0.3347 1.0
H H14 2 0.4513 0.5322 0.5460 1.0
H H15 2 0.4924 0.7476 0.0041 1.0
C C16 2 0.0099 0.6291 0.1249 1.0
C C17 2 0.0415 0.6280 0.6275 1.0
C C18 2 0.1377 0.1610 0.9079 1.0
C C19 2 0.1572 0.0950 0.3370 1.0
C C20 2 0.1675 0.0729 0.4469 1.0
C C21 2 0.1888 0.6649 0.6416 1.0
C C22 2 0.2088 0.2680 0.8445 1.0
C C23 2 0.2110 0.0820 0.0049 1.0
C C24 2 0.2115 0.5983 0.2218 1.0
C C25 2 0.2200 0.5929 0.1145 1.0
C C26 2 0.2549 0.7987 0.7164 1.0
C C27 2 0.2641 0.5643 0.5782 1.0
C C28 2 0.3463 0.2985 0.8765 1.0
C C29 2 0.3472 0.1166 0.0384 1.0
C C30 2 0.3931 0.8356 0.7269 1.0
C C31 2 0.4013 0.6000 0.5883 1.0
C C32 2 0.4154 0.2250 0.9735 1.0
C C33 2 0.4629 0.7352 0.6606 1.0
N N34 2 0.0263 0.1318 0.2895 1.0
N N35 2 0.0402 0.0982 0.4696 1.0
N N36 2 0.0799 0.6277 0.2284 1.0
N N37 2 0.0931 0.6167 0.0521 1.0
]
|
[0.199,0.244,0.244,0.546,0.505,0.355,0.355,0.25,0.435,0.222,0.325,0.332,0.352,0.283,0.348,0.348,0.332,0.479,0.526,0.605,1.0,0.621,0.617,0.37,0.356,0.311,0.303,0.301,0.301,0.298,0.298,0.281,0.274,0.262,0.26,0.26,0.257,0.254,0.253,0.25]
|
COD
|
2239092
|
C12H26N4NiO10S2
|
data_[Ni2H52C24S4N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6574]
_cell_length_b [16.8934]
_cell_length_c [7.6037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH26C12S2(N2O5)2]
_chemical_formula_sum '[Ni2 H52 C24 S4 N8 O20]'
_cell_volume [1036.0785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0147 0.5738 0.9637 1.0
H H2 4 0.0359 0.1534 0.6580 1.0
H H3 4 0.0402 0.1567 0.1004 1.0
H H4 4 0.0634 0.5615 0.6752 1.0
H H5 4 0.0672 0.5032 0.3116 1.0
H H6 4 0.1763 0.0925 0.6543 1.0
H H7 4 0.1839 0.2179 0.4304 1.0
H H8 4 0.2050 0.6910 0.3330 1.0
H H9 4 0.2100 0.7320 0.4810 1.0
H H10 4 0.3223 0.2341 0.8812 1.0
H H11 4 0.3710 0.6220 0.5780 1.0
H H12 4 0.3759 0.1972 0.5366 1.0
H H13 4 0.4370 0.5830 0.7330 1.0
C C14 4 0.0495 0.0542 0.8231 1.0
C C15 4 0.0629 0.0974 0.6526 1.0
C C16 4 0.1743 0.0842 0.0047 1.0
C C17 4 0.2822 0.1552 0.2671 1.0
C C18 4 0.2919 0.2141 0.4166 1.0
C C19 4 0.4003 0.1109 0.2349 1.0
S S20 4 0.3869 0.6039 0.1378 1.0
N N21 4 0.1390 0.1371 0.1186 1.0
N N22 4 0.3333 0.0670 0.0719 1.0
O O23 4 0.1804 0.6916 0.4246 1.0
O O24 4 0.3149 0.6815 0.1485 1.0
O O25 4 0.3337 0.5442 0.2439 1.0
O O26 4 0.3598 0.5805 0.9464 1.0
O O27 4 0.4548 0.5975 0.6419 1.0
]
|
[0.331,0.479,0.241,0.469,0.345,0.245,0.876,0.509,0.349,0.499,0.729,0.743,0.593,0.32,0.916,0.324,0.267,0.557,0.417,0.744,1.0,0.925,0.836,0.834,0.637,0.592,0.544,0.517,0.478,0.471,0.461,0.449,0.445,0.436,0.431,0.402,0.385,0.37,0.365,0.359]
|
COD
|
2230344
|
C26H36CdN10O8S2
|
data_[Cd4H144C104S8N40O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9012]
_cell_length_b [9.9763]
_cell_length_c [24.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH36C26S2(N5O4)2]
_chemical_formula_sum '[Cd4 H144 C104 S8 N40 O32]'
_cell_volume [3215.3831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2558 0.2027 0.4655 1.0
H H1 4 0.0004 0.6919 0.7881 1.0
H H2 4 0.0242 0.7198 0.0123 1.0
H H3 4 0.0400 0.0671 0.4138 1.0
H H4 4 0.0447 0.0888 0.1995 1.0
H H5 4 0.0450 0.6440 0.2020 1.0
H H6 4 0.0640 0.7030 0.4672 1.0
H H7 4 0.0796 0.5330 0.2366 1.0
H H8 4 0.0831 0.2164 0.6161 1.0
H H9 4 0.0981 0.0582 0.6262 1.0
H H10 4 0.1222 0.5150 0.8272 1.0
H H11 4 0.1251 0.0350 0.0227 1.0
H H12 4 0.1310 0.1295 0.5771 1.0
H H13 4 0.1354 0.6877 0.0098 1.0
H H14 4 0.1579 0.5392 0.6171 1.0
H H15 4 0.1892 0.6995 0.1383 1.0
H H16 4 0.2156 0.6890 0.7316 1.0
H H17 4 0.2178 0.5350 0.8628 1.0
H H18 4 0.2192 0.0838 0.7274 1.0
H H19 4 0.2305 0.5327 0.4257 1.0
H H20 4 0.2563 0.5510 0.0874 1.0
H H21 4 0.2755 0.7477 0.9140 1.0
H H22 4 0.2912 0.0615 0.1903 1.0
H H23 4 0.3058 0.6880 0.7758 1.0
H H24 4 0.3401 0.5814 0.5469 1.0
H H25 4 0.3673 0.2116 0.7514 1.0
H H26 4 0.3738 0.7336 0.5433 1.0
H H27 4 0.3854 0.0010 0.4914 1.0
H H28 4 0.3923 0.0220 0.4413 1.0
H H29 4 0.3927 0.5214 0.3978 1.0
H H30 4 0.3933 0.6651 0.6048 1.0
H H31 4 0.4069 0.1525 0.3335 1.0
H H32 4 0.4494 0.6655 0.2776 1.0
H H33 4 0.4642 0.0023 0.8598 1.0
H H34 4 0.4873 0.0095 0.2717 1.0
H H35 4 0.4932 0.2442 0.9855 1.0
H H36 4 0.4971 0.0909 0.0841 1.0
C C37 4 0.0205 0.6222 0.3234 1.0
C C38 4 0.0475 0.7478 0.8160 1.0
C C39 4 0.0647 0.7114 0.9869 1.0
C C40 4 0.0710 0.0042 0.4436 1.0
C C41 4 0.0812 0.1297 0.5972 1.0
C C42 4 0.0879 0.5401 0.3641 1.0
C C43 4 0.1437 0.6979 0.8492 1.0
C C44 4 0.1790 0.0745 0.0534 1.0
C C45 4 0.1838 0.5889 0.3978 1.0
C C46 4 0.1975 0.0302 0.1088 1.0
C C47 4 0.2062 0.2140 0.8404 1.0
C C48 4 0.2106 0.7190 0.3905 1.0
C C49 4 0.2373 0.1382 0.7610 1.0
C C50 4 0.2557 0.6630 0.1563 1.0
C C51 4 0.2767 0.0914 0.1518 1.0
C C52 4 0.2949 0.5733 0.1262 1.0
C C53 4 0.3105 0.2273 0.0870 1.0
C C54 4 0.3133 0.7003 0.2131 1.0
C C55 4 0.3248 0.2135 0.7744 1.0
C C56 4 0.3476 0.2076 0.3233 1.0
C C57 4 0.3911 0.5159 0.1530 1.0
C C58 4 0.3915 0.6498 0.5652 1.0
C C59 4 0.4096 0.6418 0.2392 1.0
C C60 4 0.4477 0.5497 0.2097 1.0
C C61 4 0.4610 0.1672 0.9644 1.0
C C62 4 0.4635 0.5106 0.3990 1.0
S S63 4 0.0554 0.1272 0.8713 1.0
S S64 4 0.4456 0.0812 0.6114 1.0
N N65 4 0.0208 0.6072 0.9442 1.0
N N66 4 0.1548 0.2170 0.8792 1.0
N N67 4 0.1710 0.5701 0.8395 1.0
N N68 4 0.1759 0.1370 0.7927 1.0
N N69 4 0.2349 0.1714 0.0417 1.0
N N70 4 0.2764 0.7064 0.7416 1.0
N N71 4 0.2900 0.2058 0.3564 1.0
N N72 4 0.3340 0.1903 0.1424 1.0
N N73 4 0.3592 0.1728 0.5685 1.0
N N74 4 0.4915 0.6044 0.5663 1.0
O O75 4 0.0300 0.6606 0.6804 1.0
O O76 4 0.0357 0.1429 0.9248 1.0
O O77 4 0.0418 0.5583 0.2034 1.0
O O78 4 0.1563 0.0330 0.4794 1.0
O O79 4 0.3530 0.0169 0.4587 1.0
O O80 4 0.3772 0.1327 0.9675 1.0
O O81 4 0.4668 0.6515 0.8502 1.0
O O82 4 0.4712 0.5141 0.0730 1.0
]
|
[0.348,0.255,0.315,0.315,0.38,0.393,0.451,0.437,0.282,0.522,0.555,0.343,0.282,0.487,0.312,0.352,0.854,0.299,0.443,0.848,1.0,0.839,0.717,0.701,0.679,0.66,0.602,0.594,0.58,0.572,0.542,0.506,0.504,0.495,0.495,0.487,0.486,0.472,0.469,0.462]
|
COD
|
2207852
|
C76H68BP4Rh
|
data_[B4P16H272Rh4C304]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0100]
_cell_length_b [16.5600]
_cell_length_c [22.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BP4H68RhC76]
_chemical_formula_sum '[B4 P16 H272 Rh4 C304]'
_cell_volume [6085.8744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.1801 0.2500 1.0
P P1 8 0.1008 0.3021 0.6958 1.0
P P2 8 0.1083 0.2824 0.8336 1.0
H H3 8 0.0091 0.4467 0.6814 1.0
H H4 8 0.0286 0.4197 0.1543 1.0
H H5 8 0.0349 0.2048 0.1345 1.0
H H6 8 0.0400 0.1220 0.8127 1.0
H H7 8 0.0549 0.0001 0.8674 1.0
H H8 8 0.0605 0.0850 0.5480 1.0
H H9 8 0.0622 0.3795 0.0297 1.0
H H10 8 0.0647 0.3363 0.2425 1.0
H H11 8 0.0697 0.2812 0.9554 1.0
H H12 8 0.0745 0.1633 0.4632 1.0
H H13 8 0.0757 0.1446 0.6454 1.0
H H14 8 0.0817 0.0315 0.2648 1.0
H H15 8 0.1024 0.4887 0.5169 1.0
H H16 8 0.1044 0.3005 0.4761 1.0
H H17 8 0.1106 0.1461 0.3583 1.0
H H18 8 0.1108 0.1353 0.0761 1.0
H H19 8 0.1158 0.3609 0.5732 1.0
H H20 8 0.1493 0.4535 0.4292 1.0
H H21 8 0.1501 0.0099 0.4610 1.0
H H22 8 0.1570 0.3753 0.1484 1.0
H H23 8 0.1574 0.4492 0.8545 1.0
H H24 8 0.1603 0.0359 0.7075 1.0
H H25 8 0.1715 0.4061 0.3041 1.0
H H26 8 0.1730 0.0142 0.1119 1.0
H H27 8 0.1927 0.2020 0.7449 1.0
H H28 8 0.2170 0.3551 0.8081 1.0
H H29 8 0.2171 0.2155 0.4195 1.0
H H30 8 0.2174 0.2212 0.9434 1.0
H H31 8 0.2330 0.0995 0.9975 1.0
H H32 8 0.2361 0.0338 0.8349 1.0
H H33 8 0.2414 0.2776 0.7258 1.0
H H34 8 0.2439 0.3989 0.6867 1.0
H H35 8 0.2472 0.3472 0.3937 1.0
H H36 8 0.2484 0.2693 0.8375 1.0
Rh Rh37 4 0.0000 0.2897 0.7500 1.0
C C38 8 0.0478 0.1262 0.2068 1.0
C C39 8 0.0594 0.1551 0.1497 1.0
C C40 8 0.0608 0.4637 0.6768 1.0
C C41 8 0.0721 0.1411 0.5531 1.0
C C42 8 0.0724 0.2334 0.2936 1.0
C C43 8 0.0726 0.4563 0.1618 1.0
C C44 8 0.0785 0.1180 0.8507 1.0
C C45 8 0.0805 0.1875 0.5029 1.0
C C46 8 0.0807 0.1768 0.6109 1.0
C C47 8 0.0816 0.3936 0.9940 1.0
C C48 8 0.0860 0.3351 0.9497 1.0
C C49 8 0.0871 0.0538 0.2264 1.0
C C50 8 0.0875 0.0453 0.8831 1.0
C C51 8 0.0945 0.3111 0.2789 1.0
C C52 8 0.0966 0.2587 0.6192 1.0
C C53 8 0.0976 0.2689 0.5104 1.0
C C54 8 0.1050 0.3047 0.5684 1.0
C C55 8 0.1051 0.1140 0.1147 1.0
C C56 8 0.1053 0.4717 0.9864 1.0
C C57 8 0.1142 0.3549 0.8972 1.0
C C58 8 0.1217 0.1995 0.3469 1.0
C C59 8 0.1236 0.4082 0.6852 1.0
C C60 8 0.1250 0.1848 0.8733 1.0
C C61 8 0.1332 0.4925 0.9345 1.0
C C62 8 0.1339 0.0128 0.1921 1.0
C C63 8 0.1379 0.4346 0.8901 1.0
C C64 8 0.1421 0.0427 0.1359 1.0
C C65 8 0.1445 0.0392 0.9382 1.0
C C66 8 0.1485 0.4302 0.1578 1.0
C C67 8 0.1589 0.3532 0.3156 1.0
C C68 8 0.1837 0.1767 0.9281 1.0
C C69 8 0.1858 0.2407 0.3837 1.0
C C70 8 0.1931 0.1043 0.9603 1.0
C C71 8 0.1950 0.2617 0.7435 1.0
C C72 8 0.1999 0.4356 0.6807 1.0
C C73 8 0.2040 0.2969 0.8084 1.0
C C74 8 0.2041 0.3184 0.3683 1.0
C C75 8 0.2116 0.4843 0.1675 1.0
]
|
[0.339,0.301,0.261,0.228,0.412,0.337,0.091,0.474,0.168,0.49,0.913,0.522,0.633,0.511,0.376,0.821,0.934,0.168,0.377,0.75,1.0,0.657,0.526,0.523,0.453,0.421,0.416,0.393,0.373,0.372,0.346,0.34,0.32,0.32,0.311,0.295,0.276,0.262,0.259,0.257]
|
COD
|
2012609
|
C30H38Co2N4O18
|
data_[Co8H152C120N16O72]
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 [C2/c]
_cell_length_a [20.0909]
_cell_length_b [11.3466]
_cell_length_c [15.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH19C15N2O9]
_chemical_formula_sum '[Co8 H152 C120 N16 O72]'
_cell_volume [3549.2352]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.4998 0.7500 1.0
Co Co1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.0038 0.1988 0.5020 1.0
H H3 8 0.0248 0.4843 0.4120 1.0
H H4 8 0.0318 0.4485 0.6060 1.0
H H5 8 0.0848 0.2920 0.1991 1.0
H H6 8 0.0875 0.0912 0.1985 1.0
H H7 8 0.0931 0.1058 0.4879 1.0
H H8 8 0.0959 0.2937 0.9955 1.0
H H9 8 0.0965 0.2903 0.7568 1.0
H H10 8 0.0994 0.0893 0.7558 1.0
H H11 8 0.1171 0.4936 0.3268 1.0
H H12 8 0.1350 0.4896 0.7469 1.0
H H13 8 0.1831 0.2988 0.3769 1.0
H H14 8 0.1891 0.0019 0.4780 1.0
H H15 8 0.1915 0.4313 0.9543 1.0
H H16 8 0.2155 0.3995 0.1071 1.0
H H17 8 0.2163 0.0912 0.6902 1.0
H H18 8 0.2364 0.4290 0.8889 1.0
H H19 8 0.2366 0.0229 0.2374 1.0
H H20 8 0.2432 0.2981 0.1657 1.0
C C21 8 0.0319 0.0328 0.9963 1.0
C C22 8 0.0351 0.1549 0.9961 1.0
C C23 8 0.0498 0.2507 0.2202 1.0
C C24 8 0.0517 0.1301 0.2194 1.0
C C25 8 0.0563 0.2494 0.7538 1.0
C C26 8 0.0585 0.1280 0.7536 1.0
C C27 8 0.0918 0.0239 0.4892 1.0
C C28 8 0.0955 0.2118 0.9933 1.0
C C29 8 0.1267 0.3800 0.5093 1.0
C C30 8 0.1499 0.0396 0.9841 1.0
C C31 8 0.1919 0.3166 0.5059 1.0
C C32 8 0.2100 0.2791 0.4265 1.0
C C33 8 0.2178 0.3298 0.6674 1.0
C C34 8 0.2324 0.2873 0.5800 1.0
C C35 4 0.0000 0.0641 0.7500 1.0
C C36 4 0.0000 0.0658 0.2500 1.0
N N37 8 0.1533 0.1565 0.9876 1.0
N N38 4 0.0000 0.3114 0.7500 1.0
N N39 4 0.0000 0.3119 0.2500 1.0
O O40 8 0.0096 0.4950 0.1193 1.0
O O41 8 0.0872 0.3408 0.5584 1.0
O O42 8 0.1067 0.4908 0.2749 1.0
O O43 8 0.1152 0.4683 0.4597 1.0
O O44 8 0.2044 0.4380 0.6751 1.0
O O45 8 0.2111 0.0089 0.6816 1.0
O O46 8 0.2129 0.3873 0.9256 1.0
O O47 8 0.2209 0.3285 0.1146 1.0
O O48 8 0.2217 0.2559 0.7266 1.0
]
|
[0.254,0.404,0.332,0.242,0.399,0.345,0.642,0.427,0.419,0.758,0.518,0.302,0.97,0.232,0.212,0.593,0.569,0.527,0.894,0.402,1.0,0.371,0.334,0.297,0.255,0.228,0.219,0.217,0.214,0.204,0.187,0.185,0.168,0.166,0.155,0.143,0.132,0.12,0.118,0.114]
|
COD
|
2216898
|
C18H16FeN2O3
|
data_[Fe8H128C144N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6800]
_cell_length_b [9.9673]
_cell_length_c [16.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH16C18N2O3]
_chemical_formula_sum '[Fe8 H128 C144 N16 O24]'
_cell_volume [2970.8555]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0546 0.2221 0.1357 1.0
H H1 8 0.0081 0.0160 0.6678 1.0
H H2 8 0.0216 0.2135 0.5533 1.0
H H3 8 0.0300 0.3870 0.7100 1.0
H H4 8 0.0360 0.3989 0.3430 1.0
H H5 8 0.0698 0.1538 0.3005 1.0
H H6 8 0.0839 0.0216 0.5874 1.0
H H7 8 0.0907 0.3739 0.0319 1.0
H H8 8 0.1002 0.2294 0.4767 1.0
H H9 8 0.1326 0.1284 0.9903 1.0
H H10 8 0.1635 0.7240 0.2752 1.0
H H11 8 0.1845 0.4515 0.5556 1.0
H H12 8 0.1849 0.2527 0.3030 1.0
H H13 8 0.1929 0.8530 0.6713 1.0
H H14 8 0.1968 0.3717 0.4371 1.0
H H15 8 0.2125 0.0372 0.5871 1.0
H H16 8 0.2289 0.5990 0.6830 1.0
C C17 8 0.0106 0.2712 0.5008 1.0
C C18 8 0.0186 0.3731 0.3847 1.0
C C19 8 0.0466 0.4224 0.1175 1.0
C C20 8 0.0511 0.6410 0.5462 1.0
C C21 8 0.0537 0.0371 0.1856 1.0
C C22 8 0.0541 0.2809 0.4589 1.0
C C23 8 0.0869 0.1312 0.2581 1.0
C C24 8 0.0948 0.9656 0.6406 1.0
C C25 8 0.1024 0.4797 0.6839 1.0
C C26 8 0.1200 0.2468 0.8496 1.0
C C27 8 0.1502 0.1848 0.2594 1.0
C C28 8 0.1544 0.8730 0.6867 1.0
C C29 8 0.1695 0.0933 0.9805 1.0
C C30 8 0.1754 0.1417 0.9083 1.0
C C31 8 0.2172 0.0064 0.5385 1.0
C C32 8 0.2214 0.4877 0.5463 1.0
C C33 8 0.2285 0.4399 0.4754 1.0
C C34 8 0.2325 0.9123 0.3962 1.0
N N35 8 0.0765 0.3971 0.7235 1.0
N N36 8 0.1252 0.2969 0.7795 1.0
O O37 8 0.0702 0.2865 0.8633 1.0
O O38 8 0.1685 0.5274 0.2011 1.0
O O39 8 0.2402 0.8659 0.3267 1.0
]
|
[0.484,0.403,0.285,0.233,0.113,0.267,0.227,0.406,0.303,0.343,0.605,0.772,0.22,0.672,0.233,0.708,0.53,0.431,0.227,0.985,1.0,0.947,0.935,0.851,0.697,0.685,0.644,0.618,0.55,0.454,0.433,0.424,0.411,0.384,0.363,0.326,0.31,0.3,0.3,0.295]
|
COD
|
4309915
|
BaFe2O4
|
data_[Ba8Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.4538]
_cell_length_b [19.0400]
_cell_length_c [5.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba(FeO2)2]
_chemical_formula_sum '[Ba8 Fe16 O32]'
_cell_volume [866.3852]
_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
[
Ba Ba0 4 0.0000 0.1307 0.2500 1.0
Ba Ba1 4 0.0000 0.3827 0.7270 1.0
Fe Fe2 8 0.2087 0.7084 0.7740 1.0
Fe Fe3 8 0.2224 0.5424 0.7320 1.0
O O4 8 0.2190 0.2910 0.9170 1.0
O O5 8 0.2250 0.1230 0.9170 1.0
O O6 8 0.2430 0.9630 0.9030 1.0
O O7 4 0.0000 0.2800 0.2260 1.0
O O8 4 0.0000 0.4530 0.2260 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2204860
|
C16H14N2O3S
|
data_[H112C128S8N16O24]
loop_
_atom_type_symbol
_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 [9.2820]
_cell_length_b [24.7610]
_cell_length_c [12.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C16SN2O3]
_chemical_formula_sum '[H112 C128 S8 N16 O24]'
_cell_volume [2958.3924]
_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 0.0367 0.1730 0.4450 1.0
H H1 8 0.0622 0.1190 0.3007 1.0
H H2 8 0.0765 0.6251 0.5469 1.0
H H3 8 0.0833 0.5205 0.0702 1.0
H H4 8 0.1187 0.6109 0.7739 1.0
H H5 8 0.1204 0.0235 0.6537 1.0
H H6 8 0.1461 0.0354 0.5355 1.0
H H7 8 0.1594 0.1643 0.0791 1.0
H H8 8 0.1890 0.7075 0.3188 1.0
H H9 8 0.2177 0.1765 0.5672 1.0
H H10 8 0.2293 0.5479 0.8791 1.0
H H11 8 0.2299 0.7276 0.9749 1.0
H H12 8 0.2333 0.5680 0.2784 1.0
H H13 8 0.2440 0.2393 0.2240 1.0
C C14 8 0.0060 0.5556 0.3975 1.0
C C15 8 0.1198 0.1525 0.4362 1.0
C C16 8 0.1331 0.5910 0.4103 1.0
C C17 8 0.1350 0.1202 0.3503 1.0
C C18 8 0.1367 0.0580 0.0586 1.0
C C19 8 0.1486 0.0080 0.5883 1.0
C C20 8 0.1489 0.6238 0.4970 1.0
C C21 8 0.1624 0.6753 0.8649 1.0
C C22 8 0.1628 0.6216 0.8354 1.0
C C23 8 0.2030 0.0140 0.0969 1.0
C C24 8 0.2032 0.0992 0.9901 1.0
C C25 8 0.2041 0.1534 0.0179 1.0
C C26 8 0.2277 0.1544 0.5092 1.0
C C27 8 0.2295 0.6914 0.9558 1.0
C C28 8 0.2296 0.5841 0.8985 1.0
C C29 8 0.2427 0.5897 0.3370 1.0
S S30 8 0.0714 0.7232 0.7870 1.0
N N31 8 0.0202 0.5128 0.3377 1.0
N N32 8 0.1799 0.7282 0.2617 1.0
O O33 8 0.0354 0.6976 0.6914 1.0
O O34 8 0.0422 0.2460 0.6521 1.0
O O35 8 0.1134 0.5138 0.6596 1.0
]
|
[0.266,0.262,0.221,0.439,0.277,0.191,0.227,0.302,0.265,0.32,0.351,0.158,0.331,0.321,0.226,0.707,0.372,0.387,0.153,0.229,1.0,0.764,0.739,0.661,0.636,0.557,0.447,0.407,0.372,0.308,0.258,0.257,0.255,0.241,0.237,0.236,0.226,0.22,0.212,0.191]
|
COD
|
2216420
|
C14H10Br2N2
|
data_[H20C28Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8715]
_cell_length_b [4.0423]
_cell_length_c [23.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7BrN]
_chemical_formula_sum '[H20 C28 Br4 N4]'
_cell_volume [655.4731]
_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 0.0185 0.0850 0.2157 1.0
H H1 4 0.0725 0.7287 0.9758 1.0
H H2 4 0.2120 0.0562 0.5690 1.0
H H3 4 0.2571 0.1573 0.6657 1.0
H H4 4 0.4738 0.1384 0.9189 1.0
C C5 4 0.0004 0.6267 0.3228 1.0
C C6 4 0.0566 0.7371 0.4370 1.0
C C7 4 0.1158 0.1618 0.5895 1.0
C C8 4 0.1421 0.2214 0.6474 1.0
C C9 4 0.1727 0.5344 0.3493 1.0
C C10 4 0.2045 0.5881 0.4078 1.0
C C11 4 0.3811 0.0142 0.9377 1.0
Br Br12 4 0.3669 0.1662 0.8045 1.0
N N13 4 0.4101 0.5646 0.4893 1.0
]
|
[0.297,0.297,0.258,0.352,0.287,0.564,0.826,0.222,0.528,0.336,0.798,0.506,0.865,0.384,0.494,0.15,0.6,0.632,0.865,0.564,1.0,0.653,0.635,0.629,0.495,0.486,0.467,0.452,0.394,0.384,0.341,0.326,0.304,0.303,0.289,0.285,0.269,0.268,0.262,0.262]
|
COD
|
2312041
|
C18H18BaO16
|
data_[Ba4H72C72O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0784]
_cell_length_b [13.3979]
_cell_length_c [22.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaH18(C9O8)2]
_chemical_formula_sum '[Ba4 H72 C72 O64]'
_cell_volume [2065.0653]
_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 0.4065 0.1777 0.0141 1.0
H H1 4 0.0100 0.1580 0.0560 1.0
H H2 4 0.0304 0.6679 0.1028 1.0
H H3 4 0.0349 0.0255 0.8415 1.0
H H4 4 0.0460 0.7307 0.4840 1.0
H H5 4 0.0619 0.6914 0.7661 1.0
H H6 4 0.2024 0.1409 0.6504 1.0
H H7 4 0.2176 0.5181 0.2621 1.0
H H8 4 0.2180 0.5540 0.5070 1.0
H H9 4 0.2413 0.1010 0.5253 1.0
H H10 4 0.2487 0.5340 0.4527 1.0
H H11 4 0.2520 0.6220 0.0250 1.0
H H12 4 0.2598 0.6220 0.9718 1.0
H H13 4 0.2695 0.0930 0.4665 1.0
H H14 4 0.2899 0.0168 0.2339 1.0
H H15 4 0.3190 0.6560 0.8420 1.0
H H16 4 0.4406 0.5314 0.6560 1.0
H H17 4 0.4408 0.1920 0.7368 1.0
H H18 4 0.4535 0.1602 0.3968 1.0
C C19 4 0.0316 0.7499 0.6802 1.0
C C20 4 0.0476 0.1568 0.8523 1.0
C C21 4 0.0598 0.6664 0.1464 1.0
C C22 4 0.0772 0.7494 0.2439 1.0
C C23 4 0.1316 0.5800 0.1768 1.0
C C24 4 0.1447 0.6634 0.2754 1.0
C C25 4 0.1704 0.0091 0.6409 1.0
C C26 4 0.1718 0.5779 0.2414 1.0
C C27 4 0.1897 0.6603 0.3445 1.0
C C28 4 0.3328 0.0756 0.2561 1.0
C C29 4 0.3342 0.5183 0.8551 1.0
C C30 4 0.3363 0.1643 0.1553 1.0
C C31 4 0.3628 0.1621 0.2248 1.0
C C32 4 0.3656 0.0742 0.3207 1.0
C C33 4 0.4237 0.2479 0.2580 1.0
C C34 4 0.4301 0.1607 0.3532 1.0
C C35 4 0.4600 0.2470 0.3217 1.0
C C36 4 0.4733 0.6603 0.6425 1.0
O O37 4 0.0075 0.1745 0.0192 1.0
O O38 4 0.0121 0.5758 0.6783 1.0
O O39 4 0.1425 0.5819 0.3711 1.0
O O40 4 0.1575 0.1584 0.9017 1.0
O O41 4 0.1692 0.0939 0.6714 1.0
O O42 4 0.2011 0.0023 0.5881 1.0
O O43 4 0.2596 0.1338 0.4945 1.0
O O44 4 0.2691 0.7339 0.3739 1.0
O O45 4 0.2704 0.6657 0.9995 1.0
O O46 4 0.2953 0.2461 0.1274 1.0
O O47 4 0.2962 0.5223 0.4896 1.0
O O48 4 0.3003 0.5162 0.9075 1.0
O O49 4 0.3456 0.6003 0.8236 1.0
O O50 4 0.3614 0.0850 0.1267 1.0
O O51 4 0.4060 0.6630 0.5879 1.0
O O52 4 0.4944 0.5797 0.6764 1.0
]
|
[0.272,0.305,0.318,0.458,0.365,0.449,0.225,0.969,0.293,0.44,0.367,0.558,0.438,0.5,0.406,0.467,0.465,0.439,0.364,0.457,1.0,0.971,0.83,0.812,0.701,0.638,0.633,0.611,0.528,0.454,0.444,0.441,0.441,0.438,0.436,0.42,0.419,0.359,0.335,0.327]
|
COD
|
2231817
|
C12H14CdN4O6
|
data_[Cd2H28C24N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2900]
_cell_length_b [7.5320]
_cell_length_c [14.0900]
_cell_angle_alpha [87.3100]
_cell_angle_beta [81.3600]
_cell_angle_gamma [80.7800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH14C12(N2O3)2]
_chemical_formula_sum '[Cd2 H28 C24 N8 O12]'
_cell_volume [754.7889]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3887 0.3229 0.2602 1.0
H H1 2 0.0050 0.4400 0.2740 1.0
H H2 2 0.0138 0.1488 0.7042 1.0
H H3 2 0.0498 0.0167 0.6183 1.0
H H4 2 0.0570 0.2950 0.2070 1.0
H H5 2 0.1397 0.2869 0.8985 1.0
H H6 2 0.1785 0.8906 0.0433 1.0
H H7 2 0.2067 0.6497 0.5785 1.0
H H8 2 0.2102 0.0286 0.6793 1.0
H H9 2 0.2202 0.3694 0.0445 1.0
H H10 2 0.2588 0.0885 0.4705 1.0
H H11 2 0.2846 0.1547 0.8312 1.0
H H12 2 0.2873 0.3625 0.8211 1.0
H H13 2 0.3750 0.9810 0.2190 1.0
H H14 2 0.3930 0.9760 0.3100 1.0
C C15 2 0.1053 0.0957 0.6530 1.0
C C16 2 0.1712 0.2414 0.5862 1.0
C C17 2 0.2137 0.5339 0.5566 1.0
C C18 2 0.2241 0.7717 0.8637 1.0
C C19 2 0.2470 0.2055 0.4916 1.0
C C20 2 0.2660 0.2648 0.8655 1.0
C C21 2 0.2862 0.4989 0.4624 1.0
C C22 2 0.3029 0.8382 0.0262 1.0
C C23 2 0.3442 0.3159 0.0273 1.0
C C24 2 0.3457 0.6460 0.3909 1.0
C C25 2 0.3579 0.7703 0.9364 1.0
C C26 2 0.3999 0.2498 0.9363 1.0
N N27 2 0.1523 0.4072 0.6185 1.0
N N28 2 0.3041 0.3325 0.4292 1.0
N N29 2 0.4226 0.8321 0.0909 1.0
N N30 2 0.4630 0.3055 0.0916 1.0
O O31 2 0.0540 0.8123 0.8930 1.0
O O32 2 0.0878 0.3991 0.2294 1.0
O O33 2 0.2944 0.7316 0.7793 1.0
O O34 2 0.3442 0.7955 0.4242 1.0
O O35 2 0.3640 0.0241 0.2672 1.0
O O36 2 0.3873 0.6054 0.3049 1.0
]
|
[0.276,0.28,0.266,0.277,0.403,0.431,0.425,0.438,0.293,0.297,0.55,0.181,0.248,0.444,0.493,0.303,0.431,0.294,0.253,0.379,1.0,0.647,0.559,0.53,0.438,0.42,0.404,0.403,0.389,0.376,0.363,0.362,0.361,0.333,0.329,0.312,0.306,0.304,0.303,0.302]
|
COD
|
2227462
|
C26H26Br4O6
|
data_[H52C52Br8O12]
loop_
_atom_type_symbol
_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 [11.1930]
_cell_length_b [9.6450]
_cell_length_c [14.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13Br2O3]
_chemical_formula_sum '[H52 C52 Br8 O12]'
_cell_volume [1363.0846]
_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 0.0535 0.1262 0.4444 1.0
H H1 4 0.0636 0.6818 0.1650 1.0
H H2 4 0.0656 0.1287 0.8988 1.0
H H3 4 0.0910 0.5529 0.1126 1.0
H H4 4 0.1013 0.2284 0.6899 1.0
H H5 4 0.1240 0.7200 0.3931 1.0
H H6 4 0.1463 0.5755 0.3556 1.0
H H7 4 0.2180 0.1618 0.2513 1.0
H H8 4 0.2413 0.2169 0.6904 1.0
H H9 4 0.3356 0.5096 0.6038 1.0
H H10 4 0.3985 0.6431 0.1678 1.0
H H11 4 0.4734 0.0440 0.2858 1.0
H H12 4 0.4833 0.1595 0.2142 1.0
C C13 4 0.0391 0.0763 0.9392 1.0
C C14 4 0.0432 0.6362 0.5248 1.0
C C15 4 0.0442 0.6404 0.0991 1.0
C C16 4 0.0820 0.5600 0.4629 1.0
C C17 4 0.1619 0.6280 0.4173 1.0
C C18 4 0.1991 0.2424 0.7313 1.0
C C19 4 0.3167 0.6422 0.4902 1.0
C C20 4 0.3857 0.5659 0.5834 1.0
C C21 4 0.3933 0.7278 0.4617 1.0
C C22 4 0.3961 0.1579 0.8836 1.0
C C23 4 0.4635 0.2351 0.9743 1.0
C C24 4 0.4650 0.5943 0.2299 1.0
C C25 4 0.4721 0.0727 0.8538 1.0
Br Br26 4 0.3016 0.6674 0.8348 1.0
Br Br27 4 0.3573 0.1530 0.5126 1.0
O O28 4 0.0908 0.7297 0.0460 1.0
O O29 4 0.2540 0.1588 0.8239 1.0
O O30 4 0.3958 0.0000 0.7624 1.0
]
|
[0.294,0.411,0.39,0.302,0.318,0.444,0.39,0.408,0.529,0.543,0.204,0.4,0.478,0.558,0.521,0.256,0.473,0.425,0.184,0.377,1.0,0.74,0.546,0.539,0.484,0.46,0.383,0.354,0.343,0.332,0.323,0.319,0.301,0.299,0.297,0.294,0.277,0.269,0.267,0.262]
|
COD
|
2018770
|
Ca10Cr7O28
|
data_[Ca60Cr42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.7580]
_cell_length_b [10.7580]
_cell_length_c [38.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca10Cr7O28]
_chemical_formula_sum '[Ca60 Cr42 O168]'
_cell_volume [3816.0215]
_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
[
Ca Ca0 18 0.0545 0.5151 0.3678 1.0
Ca Ca1 18 0.1751 0.3817 0.1062 1.0
Ca Ca2 18 0.1963 0.8027 0.5006 1.0
Ca Ca3 6 0.0000 0.0000 0.2671 1.0
Cr Cr4 18 0.0190 0.4886 0.5676 1.0
Cr Cr5 18 0.1625 0.8066 0.2995 1.0
Cr Cr6 6 0.0000 0.0000 0.0267 0.305
Cr Cr7 6 0.0000 0.0000 0.0018 0.695
O O8 6 0.0000 0.0000 0.4581 0.695
O O9 18 0.0000 0.2354 0.6463 1.0
O O10 18 0.0148 0.2363 0.3826 1.0
O O11 18 0.0159 0.7228 0.6545 1.0
O O12 18 0.0569 0.5152 0.6110 1.0
O O13 18 0.0659 0.3654 0.5551 1.0
O O14 18 0.0877 0.9116 0.8088 1.0
O O15 18 0.1390 0.3842 0.7575 1.0
O O16 18 0.1495 0.0044 0.0138 1.0
O O17 18 0.1730 0.0960 0.7238 1.0
O O18 6 0.0000 0.0000 0.0673 0.305
]
|
[0.579,0.937,0.804,0.576,0.682,0.872,0.857,0.557,0.54,0.853,0.72,0.885,0.49,0.337,0.7,0.906,0.282,0.967,0.926,0.848,1.0,0.947,0.932,0.326,0.26,0.248,0.245,0.228,0.225,0.137,0.134,0.125,0.11,0.11,0.109,0.101,0.094,0.092,0.088,0.086]
|
COD
|
2225356
|
C25H40Cl4N6O9Zn
|
data_[Zn2H80C50N12Cl8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4710]
_cell_length_b [13.3890]
_cell_length_c [14.9860]
_cell_angle_alpha [110.9000]
_cell_angle_beta [94.9100]
_cell_angle_gamma [103.9400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH40C25N6Cl4O9]
_chemical_formula_sum '[Zn2 H80 C50 N12 Cl8 O18]'
_cell_volume [1691.8997]
_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 0.1266 0.9721 0.2736 1.0
H H1 2 0.0015 0.6651 0.1655 1.0
H H2 2 0.0191 0.6697 0.6622 1.0
H H3 2 0.0600 0.4210 0.6300 1.0
H H4 2 0.0750 0.4300 0.1430 1.0
H H5 2 0.1470 0.8230 0.0300 1.0
H H6 2 0.1549 0.1453 0.0868 1.0
H H7 2 0.1660 0.8040 0.5000 1.0
H H8 2 0.1735 0.8704 0.7189 1.0
H H9 2 0.1823 0.0833 0.5642 1.0
H H10 2 0.1959 0.9283 0.8729 1.0
H H11 2 0.2120 0.7310 0.2670 1.0
H H12 2 0.2158 0.3178 0.2276 1.0
H H13 2 0.2184 0.2378 0.7216 1.0
H H14 2 0.2262 0.2755 0.5804 1.0
H H15 2 0.2266 0.3994 0.4437 1.0
H H16 2 0.2381 0.4173 0.9447 1.0
H H17 2 0.2420 0.7240 0.7460 1.0
H H18 2 0.2484 0.3218 0.0693 1.0
H H19 2 0.2607 0.1012 0.1394 1.0
H H20 2 0.2620 0.0251 0.8392 1.0
H H21 2 0.2795 0.1022 0.0368 1.0
H H22 2 0.3095 0.0440 0.6025 1.0
H H23 2 0.3159 0.0728 0.5100 1.0
H H24 2 0.3221 0.2751 0.2813 1.0
H H25 2 0.3402 0.1958 0.7623 1.0
H H26 2 0.3535 0.2592 0.5214 1.0
H H27 2 0.3671 0.9690 0.8776 1.0
H H28 2 0.3735 0.2794 0.0193 1.0
H H29 2 0.3774 0.3199 0.7712 1.0
H H30 2 0.3813 0.3896 0.2711 1.0
H H31 2 0.3858 0.3595 0.6223 1.0
H H32 2 0.4148 0.3921 0.1108 1.0
H H33 2 0.4223 0.5420 0.5516 1.0
H H34 2 0.4253 0.5684 0.0513 1.0
H H35 2 0.4270 0.8350 0.1140 1.0
H H36 2 0.4432 0.7981 0.4184 1.0
H H37 2 0.4536 0.8381 0.3324 1.0
H H38 2 0.4540 0.8160 0.6210 1.0
H H39 2 0.4618 0.7905 0.9003 1.0
H H40 2 0.4899 0.8052 0.8037 1.0
C C41 2 0.0097 0.5939 0.1539 1.0
C C42 2 0.0180 0.5962 0.6492 1.0
C C43 2 0.1013 0.6126 0.9291 1.0
C C44 2 0.1076 0.5033 0.9099 1.0
C C45 2 0.1081 0.4953 0.4154 1.0
C C46 2 0.1095 0.6063 0.4389 1.0
C C47 2 0.2159 0.7031 0.9920 1.0
C C48 2 0.2270 0.4731 0.4586 1.0
C C49 2 0.2296 0.6925 0.5024 1.0
C C50 2 0.2319 0.4891 0.9570 1.0
C C51 2 0.2541 0.1409 0.0978 1.0
C C52 2 0.2711 0.9562 0.8416 1.0
C C53 2 0.2869 0.0921 0.5724 1.0
C C54 2 0.3156 0.3150 0.2399 1.0
C C55 2 0.3222 0.2440 0.7311 1.0
C C56 2 0.3302 0.2828 0.5853 1.0
C C57 2 0.3357 0.6856 0.0383 1.0
C C58 2 0.3442 0.5791 0.0204 1.0
C C59 2 0.3446 0.5582 0.5228 1.0
C C60 2 0.3468 0.6685 0.5444 1.0
C C61 2 0.3479 0.3179 0.0803 1.0
C C62 2 0.3662 0.6692 0.2858 1.0
C C63 2 0.3674 0.6462 0.7797 1.0
C C64 2 0.4695 0.7812 0.3546 1.0
C C65 2 0.4879 0.7555 0.8377 1.0
N N66 2 0.1257 0.5816 0.1946 1.0
N N67 2 0.1271 0.5758 0.6882 1.0
N N68 2 0.2344 0.6776 0.2532 1.0
N N69 2 0.2450 0.6654 0.7442 1.0
N N70 2 0.3590 0.2561 0.1452 1.0
N N71 2 0.3695 0.2110 0.6354 1.0
Cl Cl72 2 0.0223 0.1323 0.8744 1.0
Cl Cl73 2 0.0773 0.1358 0.3425 1.0
Cl Cl74 2 0.0823 0.8717 0.3674 1.0
Cl Cl75 2 0.3696 0.9926 0.2598 1.0
O O76 2 0.0013 0.3623 0.5968 1.0
O O77 2 0.0152 0.3662 0.1121 1.0
O O78 2 0.2207 0.8112 0.0077 1.0
O O79 2 0.2379 0.8029 0.5269 1.0
O O80 2 0.2548 0.8803 0.7499 1.0
O O81 2 0.3792 0.5550 0.7676 1.0
O O82 2 0.3976 0.5823 0.2618 1.0
O O83 2 0.4465 0.7753 0.1018 1.0
O O84 2 0.4654 0.7511 0.6070 1.0
]
|
[0.276,0.328,0.298,0.238,0.169,0.535,0.289,0.328,0.612,0.326,0.191,0.317,0.214,0.573,0.522,0.396,0.605,0.499,0.351,0.324,1.0,0.784,0.317,0.296,0.283,0.214,0.212,0.205,0.197,0.187,0.175,0.172,0.158,0.157,0.142,0.141,0.137,0.135,0.135,0.131]
|
COD
|
2013602
|
C18H28Cl2N2OS2
|
data_[H112C72S8N8Cl8O4]
loop_
_atom_type_symbol
_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 [9.5032]
_cell_length_b [21.4599]
_cell_length_c [11.7601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C18S2N2Cl2O]
_chemical_formula_sum '[H112 C72 S8 N8 Cl8 O4]'
_cell_volume [2194.5254]
_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 0.0312 0.2226 0.0243 1.0
H H1 4 0.0373 0.5744 0.4211 1.0
H H2 4 0.0699 0.0257 0.1739 1.0
H H3 4 0.0997 0.2113 0.9251 1.0
H H4 4 0.1370 0.0898 0.1551 1.0
H H5 4 0.1418 0.1964 0.6843 1.0
H H6 4 0.1418 0.7207 0.3557 1.0
H H7 4 0.1571 0.5037 0.0785 1.0
H H8 4 0.1701 0.6492 0.6773 1.0
H H9 4 0.1951 0.5570 0.2906 1.0
H H10 4 0.1963 0.1942 0.0648 1.0
H H11 4 0.2038 0.1458 0.3427 1.0
H H12 4 0.2681 0.1506 0.6799 1.0
H H13 4 0.2716 0.0331 0.5378 1.0
H H14 4 0.2737 0.7086 0.6983 1.0
H H15 4 0.2826 0.0394 0.6740 1.0
H H16 4 0.2939 0.7419 0.4655 1.0
H H17 4 0.2963 0.7231 0.3375 1.0
H H18 4 0.3107 0.2200 0.7211 1.0
H H19 4 0.3234 0.2274 0.4328 1.0
H H20 4 0.3421 0.6474 0.7731 1.0
H H21 4 0.3912 0.1741 0.5308 1.0
H H22 4 0.4000 0.1600 0.9498 0.5
H H23 4 0.4052 0.0429 0.2571 1.0
H H24 4 0.4113 0.2438 0.5739 1.0
H H25 4 0.4505 0.0449 0.4008 1.0
H H26 4 0.4523 0.1236 0.0588 0.5
H H27 4 0.4614 0.5179 0.8368 1.0
H H28 4 0.4639 0.1168 0.0672 0.5
H H29 4 0.4718 0.5586 0.4256 0.5
C C30 4 0.0098 0.0978 0.2592 1.0
C C31 4 0.0484 0.0693 0.1575 1.0
C C32 4 0.0638 0.6506 0.0574 1.0
C C33 4 0.0783 0.1652 0.4404 1.0
C C34 4 0.1099 0.1373 0.3466 1.0
C C35 4 0.1235 0.2231 0.0096 1.0
C C36 4 0.1272 0.5844 0.2335 1.0
C C37 4 0.1412 0.6534 0.8859 1.0
C C38 4 0.1677 0.6107 0.1432 1.0
C C39 4 0.1924 0.2112 0.5329 1.0
C C40 4 0.2319 0.1929 0.6668 1.0
C C41 4 0.2370 0.7427 0.3770 1.0
C C42 4 0.2518 0.6729 0.7377 1.0
C C43 4 0.2605 0.0114 0.6051 1.0
C C44 4 0.3268 0.5991 0.1510 1.0
C C45 4 0.3437 0.2144 0.5160 1.0
C C46 4 0.4239 0.1172 0.9771 0.5
C C47 4 0.4598 0.0871 0.0129 0.5
C C48 4 0.4738 0.0265 0.3360 1.0
S S49 4 0.1007 0.5796 0.8469 1.0
S S50 4 0.4494 0.6594 0.1834 1.0
N N51 4 0.2055 0.6935 0.8353 1.0
N N52 4 0.3677 0.5412 0.1435 1.0
Cl Cl53 4 0.2629 0.0752 0.9204 0.5
Cl Cl54 4 0.2987 0.0560 0.9671 0.5
Cl Cl55 4 0.4259 0.5878 0.5722 0.5
Cl Cl56 4 0.4430 0.6104 0.5675 0.5
O O57 4 0.1070 0.6830 0.9736 1.0
]
|
[0.165,0.536,0.195,0.245,0.35,0.469,0.37,0.291,0.374,0.122,0.279,0.352,0.529,0.342,0.708,0.311,0.245,0.514,0.268,0.434,1.0,0.873,0.787,0.78,0.619,0.562,0.522,0.494,0.445,0.426,0.412,0.384,0.38,0.378,0.376,0.367,0.363,0.359,0.341,0.328]
|
COD
|
2200872
|
C6H18O6OsP3S6
|
data_[P12H72Os4C24S24O24]
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
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1380]
_cell_length_b [11.2280]
_cell_length_c [12.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P3H18OsC6(SO)6]
_chemical_formula_sum '[P12 H72 Os4 C24 S24 O24]'
_cell_volume [2043.5740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1791 0.4693 0.3520 1.0
P P1 4 0.0000 0.0666 0.2500 1.0
H H2 8 0.0788 0.3782 0.9733 1.0
H H3 8 0.0797 0.0635 0.4609 1.0
H H4 8 0.0832 0.3120 0.8675 1.0
H H5 8 0.1190 0.1955 0.6618 1.0
H H6 8 0.1368 0.0560 0.9591 1.0
H H7 8 0.1429 0.2647 0.9691 1.0
H H8 8 0.1660 0.0543 0.3959 1.0
H H9 8 0.2073 0.1930 0.7475 1.0
H H10 8 0.2170 0.2476 0.6380 1.0
Os Os11 4 0.0000 0.3403 0.2500 1.0
C C12 8 0.1134 0.0119 0.4189 1.0
C C13 8 0.1192 0.3348 0.9321 1.0
C C14 8 0.1870 0.1865 0.6744 1.0
S S15 8 0.0900 0.1775 0.1896 1.0
S S16 8 0.0939 0.3573 0.4182 1.0
S S17 8 0.1162 0.4869 0.2057 1.0
O O18 8 0.0493 0.0275 0.8292 1.0
O O19 8 0.1981 0.4090 0.9119 1.0
O O20 8 0.2134 0.0714 0.6381 1.0
]
|
[0.369,0.564,0.282,0.153,0.601,0.78,0.507,0.191,0.427,0.707,0.812,0.842,0.569,0.839,0.151,0.538,0.489,0.387,0.619,0.611,1.0,0.913,0.548,0.505,0.481,0.436,0.365,0.353,0.353,0.321,0.314,0.312,0.306,0.3,0.293,0.29,0.277,0.272,0.267,0.265]
|
COD
|
2227129
|
C15H15N3
|
data_[H60C60N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1714]
_cell_length_b [12.0690]
_cell_length_c [14.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N]
_chemical_formula_sum '[H60 C60 N12]'
_cell_volume [1235.0479]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0058 0.5806 0.7126 1.0
H H1 4 0.0065 0.7343 0.8107 1.0
H H2 4 0.0217 0.5334 0.2425 1.0
H H3 4 0.0691 0.6165 0.5214 1.0
H H4 4 0.0771 0.1250 0.0796 1.0
H H5 4 0.1165 0.2087 0.3827 1.0
H H6 4 0.1404 0.5915 0.4335 1.0
H H7 4 0.1846 0.5016 0.7512 1.0
H H8 4 0.3066 0.1712 0.3595 1.0
H H9 4 0.3212 0.2446 0.4480 1.0
H H10 4 0.3557 0.6980 0.1958 1.0
H H11 4 0.4209 0.1323 0.7228 1.0
H H12 4 0.4301 0.0597 0.0499 1.0
H H13 4 0.4605 0.6123 0.6177 1.0
H H14 4 0.4743 0.7153 0.3581 1.0
C C15 4 0.0554 0.6365 0.4575 1.0
C C16 4 0.0649 0.6928 0.8640 1.0
C C17 4 0.0653 0.5279 0.7605 1.0
C C18 4 0.1074 0.5818 0.8539 1.0
C C19 4 0.1075 0.7445 0.9529 1.0
C C20 4 0.1925 0.5266 0.9393 1.0
C C21 4 0.2311 0.5850 0.0228 1.0
C C22 4 0.2498 0.1863 0.4091 1.0
C C23 4 0.2575 0.0829 0.4674 1.0
C C24 4 0.3805 0.5303 0.1930 1.0
C C25 4 0.3937 0.6356 0.2333 1.0
C C26 4 0.4330 0.0620 0.7494 1.0
C C27 4 0.4646 0.6457 0.3303 1.0
C C28 4 0.4795 0.0527 0.1147 1.0
C C29 4 0.4969 0.5499 0.6553 1.0
N N30 4 0.1916 0.6950 0.0336 1.0
N N31 4 0.3142 0.5144 0.0943 1.0
N N32 4 0.3279 0.0896 0.5577 1.0
]
|
[0.281,0.288,0.293,0.574,0.163,0.226,0.326,0.593,0.217,0.3,0.435,0.23,0.168,0.28,0.445,0.449,0.322,0.615,0.336,0.44,1.0,0.922,0.324,0.205,0.184,0.144,0.133,0.114,0.107,0.081,0.08,0.077,0.069,0.066,0.062,0.06,0.053,0.053,0.051,0.048]
|
COD
|
2007228
|
C21H24Cl2N4O8Zn
|
data_[Zn4H96C84N16Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3980]
_cell_length_b [13.9880]
_cell_length_c [13.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH24C21N4(ClO4)2]
_chemical_formula_sum '[Zn4 H96 C84 N16 Cl8 O32]'
_cell_volume [2483.9204]
_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 0.2967 0.5233 0.7167 1.0
H H1 4 0.0560 0.1515 0.2125 1.0
H H2 4 0.0786 0.1626 0.3904 1.0
H H3 4 0.0788 0.0481 0.1806 1.0
H H4 4 0.1015 0.0088 0.0341 1.0
H H5 4 0.1050 0.6293 0.0574 1.0
H H6 4 0.1203 0.7469 0.4543 1.0
H H7 4 0.1293 0.1788 0.0870 1.0
H H8 4 0.1563 0.0599 0.9596 1.0
H H9 4 0.1653 0.1175 0.5508 1.0
H H10 4 0.1674 0.6469 0.2305 1.0
H H11 4 0.1804 0.5909 0.4266 1.0
H H12 4 0.2213 0.1948 0.1815 1.0
H H13 4 0.2432 0.7119 0.7924 1.0
H H14 4 0.2845 0.5670 0.5036 1.0
H H15 4 0.2868 0.0170 0.8046 1.0
H H16 4 0.2947 0.1802 0.0375 1.0
H H17 4 0.3023 0.0165 0.5746 1.0
H H18 4 0.3424 0.0807 0.0219 1.0
H H19 4 0.3506 0.1508 0.7439 1.0
H H20 4 0.3587 0.5336 0.9366 1.0
H H21 4 0.3874 0.6166 0.3418 1.0
H H22 4 0.3908 0.1633 0.2159 1.0
H H23 4 0.4529 0.1951 0.1381 1.0
H H24 4 0.4796 0.6509 0.7680 1.0
C C25 4 0.1108 0.1066 0.2111 1.0
C C26 4 0.1344 0.1212 0.3997 1.0
C C27 4 0.1366 0.6859 0.0843 1.0
C C28 4 0.1468 0.7409 0.5235 1.0
C C29 4 0.1660 0.0854 0.3163 1.0
C C30 4 0.1677 0.0197 0.0192 1.0
C C31 4 0.1735 0.6963 0.1867 1.0
C C32 4 0.1745 0.1472 0.1441 1.0
C C33 4 0.1867 0.0945 0.4955 1.0
C C34 4 0.1953 0.6580 0.5614 1.0
C C35 4 0.2112 0.5748 0.4965 1.0
C C36 4 0.2194 0.7195 0.7230 1.0
C C37 4 0.2681 0.0358 0.5100 1.0
C C38 4 0.3003 0.0045 0.4269 1.0
C C39 4 0.3210 0.1209 0.0709 1.0
C C40 4 0.3539 0.0176 0.7970 1.0
C C41 4 0.3917 0.0971 0.7623 1.0
C C42 4 0.4140 0.5611 0.3207 1.0
C C43 4 0.4144 0.1427 0.1577 1.0
C C44 4 0.4843 0.0584 0.1865 1.0
C C45 4 0.4936 0.0964 0.7550 1.0
N N46 4 0.2315 0.6472 0.6624 1.0
N N47 4 0.2363 0.0714 0.1057 1.0
N N48 4 0.2490 0.0280 0.3323 1.0
N N49 4 0.4467 0.5201 0.7201 1.0
Cl Cl50 4 0.0573 0.1091 0.7406 1.0
Cl Cl51 4 0.4646 0.7178 0.0337 1.0
O O52 4 0.0010 0.6400 0.8460 1.0
O O53 4 0.0043 0.1233 0.8162 1.0
O O54 4 0.0848 0.0128 0.7420 1.0
O O55 4 0.1498 0.1614 0.7692 1.0
O O56 4 0.4247 0.6733 0.1000 1.0
O O57 4 0.4262 0.6941 0.9352 1.0
O O58 4 0.4296 0.2219 0.4359 1.0
O O59 4 0.4439 0.6842 0.5363 1.0
]
|
[0.16,0.263,0.283,0.205,0.259,0.233,0.268,0.25,0.231,0.302,0.237,0.141,0.266,0.138,0.333,0.253,0.363,0.231,0.482,0.228,1.0,0.991,0.96,0.804,0.751,0.633,0.602,0.583,0.578,0.575,0.557,0.533,0.527,0.463,0.449,0.422,0.418,0.402,0.4,0.388]
|
COD
|
2202402
|
C22H14N4O4
|
data_[H56C88N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.7490]
_cell_length_b [7.4980]
_cell_length_c [21.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C11(NO)2]
_chemical_formula_sum '[H56 C88 N16 O16]'
_cell_volume [1852.4407]
_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 0.0068 0.1751 0.3850 1.0
H H1 4 0.0122 0.9637 0.1761 1.0
H H2 4 0.0350 0.3434 0.7755 1.0
H H3 4 0.0367 0.8444 0.6654 1.0
H H4 4 0.0519 0.1744 0.2776 1.0
H H5 4 0.0666 0.9134 0.0392 1.0
H H6 4 0.1029 0.6027 0.2019 1.0
H H7 4 0.1634 0.9520 0.9167 1.0
H H8 4 0.1837 0.4943 0.8442 1.0
H H9 4 0.1899 0.4269 0.4527 1.0
H H10 4 0.2035 0.4984 0.0778 1.0
H H11 4 0.2165 0.5233 0.7360 1.0
H H12 4 0.2186 0.0681 0.3422 1.0
H H13 4 0.2493 0.6139 0.4515 1.0
C C14 4 0.0009 0.5227 0.5046 1.0
C C15 4 0.0156 0.8767 0.7918 1.0
C C16 4 0.0372 0.6245 0.2895 1.0
C C17 4 0.0383 0.1785 0.0253 1.0
C C18 4 0.0424 0.8753 0.8554 1.0
C C19 4 0.0556 0.9634 0.6801 1.0
C C20 4 0.0703 0.8057 0.4891 1.0
C C21 4 0.0782 0.3496 0.0364 1.0
C C22 4 0.0890 0.9538 0.7497 1.0
C C23 4 0.0935 0.0280 0.0469 1.0
C C24 4 0.1191 0.5924 0.2450 1.0
C C25 4 0.1429 0.9497 0.8740 1.0
C C26 4 0.1577 0.5644 0.3709 1.0
C C27 4 0.1605 0.2181 0.6301 1.0
C C28 4 0.1767 0.3835 0.0704 1.0
C C29 4 0.1792 0.5513 0.4415 1.0
C C30 4 0.1924 0.0609 0.0810 1.0
C C31 4 0.2123 0.0203 0.8290 1.0
C C32 4 0.2256 0.5446 0.2652 1.0
C C33 4 0.2287 0.9341 0.6120 1.0
C C34 4 0.2322 0.2326 0.0924 1.0
C C35 4 0.2451 0.5286 0.3292 1.0
N N36 4 0.0550 0.6124 0.3525 1.0
N N37 4 0.0885 0.6241 0.4800 1.0
N N38 4 0.1429 0.0358 0.6392 1.0
N N39 4 0.1874 0.0255 0.7665 1.0
O O40 4 0.0069 0.6375 0.0000 1.0
O O41 4 0.0994 0.3349 0.6488 1.0
O O42 4 0.1336 0.9231 0.4717 1.0
O O43 4 0.2338 0.7733 0.6144 1.0
]
|
[0.355,0.389,0.167,0.325,0.281,0.426,0.187,0.379,0.218,0.192,0.282,0.575,0.125,0.466,0.299,0.742,0.432,0.28,0.21,0.182,1.0,0.937,0.821,0.764,0.65,0.576,0.555,0.534,0.41,0.363,0.353,0.283,0.272,0.247,0.24,0.221,0.193,0.189,0.177,0.174]
|
COD
|
2236107
|
C19H21Br2NO7S2
|
data_[H84C76S8Br8N4O28]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [16.8176]
_cell_length_b [8.1654]
_cell_length_c [19.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19S2Br2NO7]
_chemical_formula_sum '[H84 C76 S8 Br8 N4 O28]'
_cell_volume [2318.6109]
_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 0.0294 0.6320 0.9748 1.0
H H1 4 0.0505 0.0669 0.9578 1.0
H H2 4 0.0671 0.6440 0.2346 1.0
H H3 4 0.0726 0.5016 0.7967 1.0
H H4 4 0.0895 0.2095 0.2262 1.0
H H5 4 0.1105 0.0455 0.1962 1.0
H H6 4 0.1278 0.0860 0.0462 1.0
H H7 4 0.1371 0.5682 0.4188 1.0
H H8 4 0.1694 0.5706 0.8193 1.0
H H9 4 0.1909 0.1583 0.2548 1.0
H H10 4 0.2363 0.1332 0.5353 1.0
H H11 4 0.2982 0.2345 0.5116 1.0
H H12 4 0.3309 0.6523 0.8336 1.0
H H13 4 0.3360 0.0163 0.7577 1.0
H H14 4 0.3608 0.0878 0.9725 1.0
H H15 4 0.3659 0.0185 0.3744 1.0
H H16 4 0.3843 0.6392 0.9262 1.0
H H17 4 0.3893 0.6390 0.7029 1.0
H H18 4 0.4829 0.7380 0.8845 1.0
H H19 4 0.4838 0.0634 0.5781 1.0
H H20 4 0.4881 0.0320 0.6845 1.0
C C21 4 0.0564 0.2028 0.5006 1.0
C C22 4 0.0984 0.1390 0.9948 1.0
C C23 4 0.1209 0.2392 0.3890 1.0
C C24 4 0.1309 0.1187 0.2404 1.0
C C25 4 0.1341 0.0290 0.3096 1.0
C C26 4 0.1695 0.1648 0.9671 1.0
C C27 4 0.1847 0.5535 0.3141 1.0
C C28 4 0.1943 0.5062 0.4470 1.0
C C29 4 0.2243 0.5481 0.2656 1.0
C C30 4 0.2364 0.0002 0.8924 1.0
C C31 4 0.2543 0.2434 0.5302 1.0
C C32 4 0.2546 0.5980 0.5215 1.0
C C33 4 0.3028 0.5421 0.5960 1.0
C C34 4 0.3116 0.0112 0.7915 1.0
C C35 4 0.3254 0.0556 0.9200 1.0
C C36 4 0.3418 0.6837 0.1234 1.0
C C37 4 0.3613 0.0625 0.8692 1.0
C C38 4 0.3792 0.5965 0.8781 1.0
C C39 4 0.4674 0.6225 0.8781 1.0
S S40 4 0.2700 0.6904 0.0192 1.0
S S41 4 0.3102 0.1610 0.1276 1.0
Br Br42 4 0.1568 0.6288 0.1604 1.0
Br Br43 4 0.4824 0.1425 0.9078 1.0
N N44 4 0.3506 0.6626 0.6528 1.0
O O45 4 0.0034 0.7217 0.9743 1.0
O O46 4 0.0425 0.2343 0.8397 1.0
O O47 4 0.0749 0.0711 0.4827 1.0
O O48 4 0.0990 0.6103 0.2904 1.0
O O49 4 0.1750 0.1299 0.3819 1.0
O O50 4 0.3765 0.5584 0.1615 1.0
O O51 4 0.4577 0.5647 0.8049 1.0
]
|
[0.508,0.237,0.777,0.654,0.318,0.635,0.432,0.495,0.617,0.866,0.508,0.493,0.629,0.665,0.394,0.353,0.153,0.432,0.71,0.625,1.0,0.991,0.939,0.661,0.654,0.638,0.595,0.58,0.554,0.522,0.519,0.519,0.516,0.515,0.515,0.495,0.48,0.442,0.428,0.408]
|
COD
|
2215130
|
C21H17Br3O3
|
data_[H68C84Br12O12]
loop_
_atom_type_symbol
_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 [7.4989]
_cell_length_b [20.3640]
_cell_length_c [13.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C21(BrO)3]
_chemical_formula_sum '[H68 C84 Br12 O12]'
_cell_volume [2008.7386]
_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 0.0051 0.1354 0.6114 1.0
H H1 4 0.0518 0.1551 0.5070 1.0
H H2 4 0.1525 0.6991 0.1339 1.0
H H3 4 0.1551 0.6365 0.9921 1.0
H H4 4 0.1582 0.5351 0.4961 1.0
H H5 4 0.1671 0.0746 0.8166 1.0
H H6 4 0.2283 0.0376 0.1291 1.0
H H7 4 0.2342 0.7280 0.7666 1.0
H H8 4 0.2513 0.1053 0.2728 1.0
H H9 4 0.2688 0.1770 0.7794 1.0
H H10 4 0.2901 0.2098 0.2731 1.0
H H11 4 0.2969 0.0171 0.8755 1.0
H H12 4 0.2996 0.6135 0.8303 1.0
H H13 4 0.3802 0.0722 0.8161 1.0
H H14 4 0.3871 0.5068 0.8952 1.0
H H15 4 0.4207 0.1856 0.0877 1.0
H H16 4 0.4461 0.2020 0.5800 1.0
C C17 4 0.0410 0.6577 0.9539 1.0
C C18 4 0.1246 0.7336 0.5192 1.0
C C19 4 0.1381 0.6679 0.4997 1.0
C C20 4 0.1612 0.7445 0.1202 1.0
C C21 4 0.1824 0.6204 0.5791 1.0
C C22 4 0.1856 0.5515 0.5637 1.0
C C23 4 0.2090 0.7121 0.6987 1.0
C C24 4 0.2223 0.6436 0.6815 1.0
C C25 4 0.2265 0.5082 0.6424 1.0
C C26 4 0.2671 0.5312 0.7452 1.0
C C27 4 0.2677 0.5978 0.7623 1.0
C C28 4 0.2919 0.0637 0.8566 1.0
C C29 4 0.2970 0.0137 0.3360 1.0
C C30 4 0.3046 0.2016 0.8407 1.0
C C31 4 0.3182 0.2312 0.3372 1.0
C C32 4 0.3434 0.1697 0.9338 1.0
C C33 4 0.3487 0.0823 0.3256 1.0
C C34 4 0.3719 0.1938 0.4250 1.0
C C35 4 0.3941 0.1213 0.4265 1.0
C C36 4 0.3954 0.2069 0.0235 1.0
C C37 4 0.4098 0.2266 0.5188 1.0
Br Br38 4 0.0494 0.0269 0.3707 1.0
Br Br39 4 0.0960 0.6400 0.3624 1.0
Br Br40 4 0.4107 0.5800 0.2153 1.0
O O41 4 0.0774 0.7252 0.9366 1.0
O O42 4 0.3380 0.1035 0.9474 1.0
O O43 4 0.4516 0.0911 0.5061 1.0
]
|
[0.28,0.301,0.391,0.568,0.281,0.237,0.601,0.513,0.305,0.439,0.237,0.532,0.771,0.425,0.167,0.268,0.427,0.296,0.274,0.568,1.0,0.88,0.846,0.814,0.779,0.768,0.6,0.56,0.542,0.533,0.528,0.503,0.454,0.454,0.452,0.45,0.445,0.428,0.402,0.389]
|
COD
|
2210590
|
C12H13CdI3N2
|
data_[Cd4H52C48I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5768]
_cell_length_b [12.9594]
_cell_length_c [19.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH13C12I3N2]
_chemical_formula_sum '[Cd4 H52 C48 I12 N8]'
_cell_volume [1838.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0653 0.2485 0.8778 1.0
H H1 4 0.0490 0.0677 0.1366 1.0
H H2 4 0.0693 0.0103 0.4049 1.0
H H3 4 0.1688 0.2305 0.1971 1.0
H H4 4 0.1798 0.0068 0.1002 1.0
H H5 4 0.2008 0.5603 0.7109 1.0
H H6 4 0.2244 0.6374 0.8997 1.0
H H7 4 0.2523 0.0483 0.2459 1.0
H H8 4 0.3044 0.1150 0.6840 1.0
H H9 4 0.3424 0.5316 0.1086 1.0
H H10 4 0.3880 0.5094 0.7102 1.0
H H11 4 0.3884 0.0978 0.0582 1.0
H H12 4 0.4587 0.7458 0.4540 1.0
H H13 4 0.4913 0.1764 0.3953 1.0
C C14 4 0.1760 0.0535 0.1389 1.0
C C15 4 0.1892 0.0149 0.4014 1.0
C C16 4 0.2438 0.2348 0.1660 1.0
C C17 4 0.2614 0.0038 0.2074 1.0
C C18 4 0.2813 0.5741 0.8983 1.0
C C19 4 0.3253 0.1727 0.6587 1.0
C C20 4 0.3749 0.1559 0.0846 1.0
C C21 4 0.4364 0.1123 0.3960 1.0
C C22 4 0.4396 0.1666 0.6130 1.0
C C23 4 0.4606 0.5706 0.8931 1.0
C C24 4 0.4634 0.5255 0.1068 1.0
C C25 4 0.4640 0.2447 0.0763 1.0
I I26 4 0.1047 0.7349 0.5149 1.0
I I27 4 0.1781 0.6816 0.2434 1.0
I I28 4 0.3014 0.0942 0.8713 1.0
N N29 4 0.2608 0.1090 0.3997 1.0
N N30 4 0.2691 0.1509 0.1297 1.0
]
|
[0.289,0.427,0.232,0.312,0.152,0.203,0.512,0.378,0.458,0.392,0.307,0.442,0.335,0.546,0.534,0.299,0.281,0.452,0.394,0.394,1.0,0.985,0.59,0.582,0.543,0.485,0.409,0.397,0.374,0.33,0.319,0.315,0.302,0.302,0.298,0.292,0.291,0.283,0.277,0.275]
|
COD
|
2202553
|
C26H19N5O2
|
data_[H152C208N40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0040]
_cell_length_b [31.4940]
_cell_length_c [16.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H19C26N5O2]
_chemical_formula_sum '[H152 C208 N40 O16]'
_cell_volume [4713.2498]
_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 0.0893 0.0513 1.0
H H1 8 0.0082 0.6120 0.7656 1.0
H H2 8 0.0234 0.1548 0.8489 1.0
H H3 8 0.0251 0.6801 0.0945 1.0
H H4 8 0.0279 0.1523 0.9915 1.0
H H5 8 0.0608 0.5942 0.3116 1.0
H H6 8 0.0653 0.6778 0.8956 1.0
H H7 8 0.0785 0.0740 0.6252 1.0
H H8 8 0.0923 0.6390 0.2032 1.0
H H9 8 0.1071 0.6787 0.5406 1.0
H H10 8 0.1223 0.0779 0.4301 1.0
H H11 8 0.1282 0.6299 0.6499 1.0
H H12 8 0.1303 0.5816 0.0446 1.0
H H13 8 0.1318 0.2184 0.1516 1.0
H H14 8 0.1559 0.5690 0.4330 1.0
H H15 8 0.1838 0.1748 0.5828 1.0
H H16 8 0.2027 0.6211 0.3336 1.0
H H17 8 0.2031 0.0309 0.8820 1.0
H H18 8 0.2221 0.6309 0.9559 1.0
C C19 8 0.0084 0.1875 0.3544 1.0
C C20 8 0.0158 0.1741 0.2139 1.0
C C21 8 0.0271 0.6573 0.9302 1.0
C C22 8 0.0328 0.6629 0.2104 1.0
C C23 8 0.0356 0.6344 0.6214 1.0
C C24 8 0.0516 0.0883 0.7422 1.0
C C25 8 0.0654 0.6504 0.5374 1.0
C C26 8 0.0658 0.6002 0.0189 1.0
C C27 8 0.0857 0.0979 0.4660 1.0
C C28 8 0.0885 0.0752 0.8192 1.0
C C29 8 0.0975 0.2228 0.3461 1.0
C C30 8 0.1012 0.5956 0.4334 1.0
C C31 8 0.1020 0.2103 0.2030 1.0
C C32 8 0.1022 0.6142 0.3500 1.0
C C33 8 0.1049 0.0656 0.6769 1.0
C C34 8 0.1208 0.6298 0.9665 1.0
C C35 8 0.1218 0.1557 0.5567 1.0
C C36 8 0.1426 0.2340 0.2688 1.0
C C37 8 0.1437 0.2466 0.4152 1.0
C C38 8 0.1712 0.0181 0.2758 1.0
C C39 8 0.1789 0.0398 0.8303 1.0
C C40 8 0.1828 0.1257 0.5047 1.0
C C41 8 0.1958 0.0308 0.6866 1.0
C C42 8 0.2325 0.0179 0.7647 1.0
C C43 8 0.2335 0.2287 0.7572 1.0
C C44 8 0.2468 0.5086 0.6179 1.0
N N45 8 0.0941 0.0464 0.2831 1.0
N N46 8 0.1659 0.6235 0.4929 1.0
N N47 8 0.1815 0.2355 0.9711 1.0
N N48 8 0.1953 0.6993 0.7479 1.0
N N49 8 0.2025 0.0086 0.0623 1.0
O O50 8 0.0126 0.6519 0.3540 1.0
O O51 8 0.0437 0.0950 0.8866 1.0
]
|
[0.172,0.196,0.253,0.578,0.335,0.166,0.418,0.251,0.225,0.445,0.296,0.125,0.278,0.461,0.372,0.372,0.248,0.304,0.7,0.204,1.0,0.857,0.679,0.517,0.358,0.294,0.232,0.218,0.215,0.201,0.172,0.16,0.155,0.152,0.145,0.145,0.14,0.131,0.127,0.127]
|
COD
|
2207838
|
C48H40Fe2N8O18
|
data_[Fe2H40C48N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2751]
_cell_length_b [11.0350]
_cell_length_c [13.1670]
_cell_angle_alpha [106.5000]
_cell_angle_beta [101.1900]
_cell_angle_gamma [103.0700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH20C24N4O9]
_chemical_formula_sum '[Fe2 H40 C48 N8 O18]'
_cell_volume [1209.5930]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3116 0.0184 0.2312 1.0
H H1 2 0.0059 0.3598 0.8401 1.0
H H2 2 0.0217 0.6076 0.7215 1.0
H H3 2 0.0410 0.3516 0.5161 1.0
H H4 2 0.0673 0.6209 0.9851 1.0
H H5 2 0.0795 0.2208 0.3279 1.0
H H6 2 0.0853 0.5428 0.1827 1.0
H H7 2 0.1148 0.1710 0.9254 1.0
H H8 2 0.1479 0.9641 0.5577 1.0
H H9 2 0.1599 0.5240 0.0078 1.0
H H10 2 0.1644 0.2752 0.5136 1.0
H H11 2 0.1710 0.3848 0.4591 1.0
H H12 2 0.1800 0.0227 0.7912 1.0
H H13 2 0.2352 0.6476 0.6494 1.0
H H14 2 0.3032 0.8775 0.8368 1.0
H H15 2 0.3050 0.3695 0.8944 1.0
H H16 2 0.3446 0.5131 0.2268 1.0
H H17 2 0.3664 0.1211 0.6913 1.0
H H18 2 0.4370 0.7662 0.3664 1.0
H H19 2 0.4493 0.6227 0.1219 1.0
H H20 2 0.4753 0.4009 0.3161 1.0
C C21 2 0.0148 0.4522 0.8512 1.0
C C22 2 0.0597 0.5286 0.9734 1.0
C C23 2 0.0903 0.8928 0.3264 1.0
C C24 2 0.1039 0.3154 0.4734 1.0
C C25 2 0.1078 0.5786 0.7354 1.0
C C26 2 0.1607 0.1911 0.1469 1.0
C C27 2 0.1631 0.1114 0.9429 1.0
C C28 2 0.1968 0.1086 0.0482 1.0
C C29 2 0.2028 0.0233 0.8634 1.0
C C30 2 0.2201 0.9872 0.4268 1.0
C C31 2 0.2277 0.0100 0.5371 1.0
C C32 2 0.2711 0.4834 0.7994 1.0
C C33 2 0.2756 0.9364 0.8901 1.0
C C34 2 0.3074 0.9383 0.9985 1.0
C C35 2 0.3360 0.5495 0.7372 1.0
C C36 2 0.3489 0.4155 0.8533 1.0
C C37 2 0.3580 0.1035 0.6166 1.0
C C38 2 0.3807 0.8496 0.0467 1.0
C C39 2 0.4284 0.7997 0.5859 1.0
C C40 2 0.4428 0.5128 0.2208 1.0
C C41 2 0.4617 0.1412 0.4707 1.0
C C42 2 0.4759 0.1704 0.5820 1.0
C C43 2 0.4811 0.5538 0.7256 1.0
C C44 2 0.4937 0.4200 0.8424 1.0
N N45 2 0.1276 0.5030 0.7961 1.0
N N46 2 0.2277 0.6065 0.6977 1.0
N N47 2 0.2662 0.0235 0.0732 1.0
N N48 2 0.3350 0.0515 0.3974 1.0
O O49 2 0.0091 0.2192 0.3728 1.0
O O50 2 0.0268 0.1721 0.6645 1.0
O O51 2 0.0963 0.2759 0.1417 1.0
O O52 2 0.1239 0.8894 0.2337 1.0
O O53 2 0.2059 0.1650 0.2362 1.0
O O54 2 0.3070 0.7114 0.5324 1.0
O O55 2 0.3912 0.8772 0.1514 1.0
O O56 2 0.4203 0.7636 0.9893 1.0
O O57 2 0.4744 0.8502 0.6914 1.0
]
|
[0.314,0.273,0.263,0.321,0.295,0.215,0.15,0.256,0.097,0.195,0.277,0.158,0.511,0.343,0.148,0.604,0.312,0.273,0.229,0.535,1.0,0.671,0.569,0.503,0.431,0.427,0.406,0.393,0.376,0.358,0.355,0.339,0.317,0.306,0.303,0.296,0.285,0.259,0.255,0.252]
|
COD
|
2238190
|
C27H43ClO6
|
data_[H172C108Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.8896]
_cell_length_b [10.9493]
_cell_length_c [30.6830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H43C27ClO6]
_chemical_formula_sum '[H172 C108 Cl4 O24]'
_cell_volume [2650.5693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.7543 0.4525 1.0
H H1 4 0.0158 0.1502 0.1341 1.0
H H2 4 0.0162 0.0809 0.9094 1.0
H H3 4 0.0342 0.9545 0.1615 1.0
H H4 4 0.0361 0.4666 0.8528 1.0
H H5 4 0.0433 0.3504 0.5067 1.0
H H6 4 0.0526 0.6453 0.1143 1.0
H H7 4 0.0532 0.2455 0.6580 1.0
H H8 4 0.0600 0.0940 0.0073 1.0
H H9 4 0.0613 0.4012 0.3791 1.0
H H10 4 0.0664 0.5865 0.1607 1.0
H H11 4 0.0679 0.6503 0.5515 1.0
H H12 4 0.0731 0.2362 0.2174 1.0
H H13 4 0.0812 0.8078 0.4098 1.0
H H14 4 0.0917 0.7517 0.9082 1.0
H H15 4 0.0962 0.5062 0.1191 1.0
H H16 4 0.1008 0.3473 0.9139 1.0
H H17 4 0.1021 0.4312 0.9750 1.0
H H18 4 0.1103 0.4909 0.0492 1.0
H H19 4 0.1206 0.8784 0.8851 1.0
H H20 4 0.1227 0.8926 0.0635 1.0
H H21 4 0.1242 0.5479 0.8885 1.0
H H22 4 0.1299 0.0429 0.8027 1.0
H H23 4 0.1325 0.3441 0.7216 1.0
H H24 4 0.1423 0.4517 0.6469 1.0
H H25 4 0.1607 0.6002 0.0188 1.0
H H26 4 0.1730 0.0900 0.5169 1.0
H H27 4 0.1754 0.2924 0.5748 1.0
H H28 4 0.1756 0.6808 0.2121 1.0
H H29 4 0.1758 0.6172 0.5927 1.0
H H30 4 0.1764 0.9766 0.2936 1.0
H H31 4 0.1819 0.4558 0.4457 1.0
H H32 4 0.1854 0.1181 0.2201 1.0
H H33 4 0.1943 0.7871 0.4511 1.0
H H34 4 0.1984 0.2989 0.8730 1.0
H H35 4 0.2097 0.1394 0.0801 1.0
H H36 4 0.2097 0.5535 0.3150 1.0
H H37 4 0.2190 0.8277 0.9668 1.0
H H38 4 0.2223 0.9597 0.9461 1.0
H H39 4 0.2301 0.3506 0.0014 1.0
H H40 4 0.2347 0.8972 0.3334 1.0
H H41 4 0.2399 0.2034 0.6495 1.0
H H42 4 0.2474 0.0302 0.1116 1.0
C C43 4 0.0003 0.9264 0.9806 1.0
C C44 4 0.0019 0.5833 0.3866 1.0
C C45 4 0.0229 0.0153 0.0191 1.0
C C46 4 0.0533 0.4714 0.3599 1.0
C C47 4 0.0713 0.8389 0.9104 1.0
C C48 4 0.0859 0.5906 0.5739 1.0
C C49 4 0.1007 0.7560 0.4345 1.0
C C50 4 0.1112 0.5858 0.1316 1.0
C C51 4 0.1219 0.3648 0.5875 1.0
C C52 4 0.1340 0.4681 0.5530 1.0
C C53 4 0.1413 0.4806 0.8684 1.0
C C54 4 0.1415 0.6260 0.4188 1.0
C C55 4 0.1503 0.5350 0.4581 1.0
C C56 4 0.1512 0.8896 0.9524 1.0
C C57 4 0.1550 0.9733 0.0525 1.0
C C58 4 0.1667 0.0618 0.0906 1.0
C C59 4 0.1710 0.2695 0.6609 1.0
C C60 4 0.1876 0.2065 0.2219 1.0
C C61 4 0.1908 0.3663 0.8935 1.0
C C62 4 0.1958 0.5204 0.0291 1.0
C C63 4 0.1968 0.3558 0.2763 1.0
C C64 4 0.2012 0.3833 0.6330 1.0
C C65 4 0.2014 0.1701 0.7347 1.0
C C66 4 0.2096 0.4323 0.9903 1.0
C C67 4 0.2112 0.2856 0.7092 1.0
C C68 4 0.2202 0.4882 0.3367 1.0
C C69 4 0.2399 0.0802 0.8038 1.0
Cl Cl70 4 0.1789 0.7348 0.6810 1.0
O O71 4 0.1100 0.4228 0.2558 1.0
O O72 4 0.1643 0.0724 0.7205 1.0
O O73 4 0.1775 0.0337 0.5345 1.0
O O74 4 0.2335 0.6256 0.8151 1.0
O O75 4 0.2415 0.1877 0.7767 1.0
O O76 4 0.2450 0.2422 0.2637 1.0
]
|
[0.25,0.204,0.191,0.254,0.254,0.258,0.157,0.157,0.24,0.316,0.316,0.24,0.154,0.2,0.2,0.278,0.18,0.282,0.368,0.373,1.0,0.889,0.789,0.434,0.431,0.413,0.281,0.278,0.217,0.214,0.212,0.211,0.202,0.181,0.178,0.177,0.174,0.169,0.154,0.148]
|
COD
|
2234756
|
C44H39FeN12O4
|
data_[Fe4H156C176N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.5744]
_cell_length_b [14.8742]
_cell_length_c [14.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH39C44(N3O)4]
_chemical_formula_sum '[Fe4 H156 C176 N48 O16]'
_cell_volume [4094.0540]
_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 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 2 0.5000 0.0000 0.0000 1.0
H H2 4 0.0390 0.7179 0.8321 1.0
H H3 4 0.0521 0.7440 0.4970 1.0
H H4 4 0.0546 0.5701 0.7912 1.0
H H5 4 0.0684 0.2276 0.3871 1.0
H H6 4 0.0744 0.7024 0.1766 1.0
H H7 4 0.0870 0.1578 0.3362 1.0
H H8 4 0.1019 0.5884 0.2913 1.0
H H9 4 0.1030 0.1263 0.5021 1.0
H H10 4 0.1305 0.2429 0.6065 1.0
H H11 4 0.1313 0.0768 0.8315 1.0
H H12 4 0.1463 0.2197 0.7757 1.0
H H13 4 0.1865 0.6817 0.6739 1.0
H H14 4 0.1904 0.1208 0.0357 1.0
H H15 4 0.1951 0.5268 0.6957 1.0
H H16 4 0.2101 0.7253 0.3139 1.0
H H17 4 0.2218 0.1077 0.3127 1.0
H H18 4 0.2221 0.6410 0.5175 1.0
H H19 4 0.2393 0.7126 0.9656 1.0
H H20 4 0.2509 0.1628 0.4722 1.0
H H21 4 0.2527 0.0667 0.1116 1.0
H H22 4 0.2601 0.1723 0.9511 1.0
H H23 4 0.2660 0.0651 0.9594 1.0
H H24 4 0.2822 0.1351 0.6587 1.0
H H25 4 0.2827 0.6443 0.4946 1.0
H H26 4 0.2899 0.6215 0.2521 1.0
H H27 4 0.2919 0.1884 0.1855 1.0
H H28 4 0.3025 0.0311 0.7887 1.0
H H29 4 0.3258 0.1267 0.0309 1.0
H H30 4 0.3699 0.5687 0.6599 1.0
H H31 4 0.3710 0.7228 0.6891 1.0
H H32 4 0.3929 0.7239 0.3514 1.0
H H33 4 0.4018 0.1111 0.3854 1.0
H H34 4 0.4025 0.2337 0.2936 1.0
H H35 4 0.4129 0.1602 0.2396 1.0
H H36 4 0.4194 0.7391 0.0363 1.0
H H37 4 0.4222 0.2203 0.4994 1.0
H H38 4 0.4400 0.6341 0.1611 1.0
H H39 4 0.4463 0.1821 0.6672 1.0
H H40 4 0.4513 0.0314 0.7132 1.0
C C41 4 0.0088 0.1025 0.9211 1.0
C C42 4 0.0450 0.0668 0.1227 1.0
C C43 4 0.0507 0.6731 0.8828 1.0
C C44 4 0.0580 0.6956 0.9797 1.0
C C45 4 0.0602 0.5841 0.8589 1.0
C C46 4 0.0746 0.6276 0.0530 1.0
C C47 4 0.0813 0.6435 0.1558 1.0
C C48 4 0.0833 0.5400 0.0214 1.0
C C49 4 0.0874 0.5454 0.4963 1.0
C C50 4 0.0975 0.5760 0.2237 1.0
C C51 4 0.1003 0.0310 0.5944 1.0
C C52 4 0.1081 0.0136 0.6951 1.0
C C53 4 0.1250 0.1844 0.6297 1.0
C C54 4 0.1255 0.0864 0.7629 1.0
C C55 4 0.1341 0.1709 0.7300 1.0
C C56 4 0.1993 0.6565 0.7391 1.0
C C57 4 0.2044 0.5651 0.7523 1.0
C C58 4 0.2131 0.7113 0.8221 1.0
C C59 4 0.2232 0.5274 0.8485 1.0
C C60 4 0.2297 0.0672 0.3672 1.0
C C61 4 0.2358 0.5864 0.9304 1.0
C C62 4 0.2405 0.1225 0.0716 1.0
C C63 4 0.2470 0.0997 0.4615 1.0
C C64 4 0.2539 0.5525 0.0312 1.0
C C65 4 0.2595 0.0408 0.5456 1.0
C C66 4 0.2761 0.1216 0.9971 1.0
C C67 4 0.2779 0.0724 0.6450 1.0
C C68 4 0.2821 0.5803 0.1983 1.0
C C69 4 0.2896 0.0114 0.7212 1.0
C C70 4 0.3783 0.5890 0.7264 1.0
C C71 4 0.3791 0.6819 0.7433 1.0
C C72 4 0.3917 0.7133 0.8386 1.0
C C73 4 0.4005 0.5593 0.8923 1.0
C C74 4 0.4030 0.6509 0.9174 1.0
C C75 4 0.4099 0.5554 0.4713 1.0
C C76 4 0.4128 0.0061 0.4708 1.0
C C77 4 0.4179 0.6770 0.0199 1.0
C C78 4 0.4235 0.1588 0.5182 1.0
C C79 4 0.4278 0.5209 0.0712 1.0
C C80 4 0.4300 0.6150 0.0938 1.0
C C81 4 0.4381 0.1364 0.6179 1.0
C C82 4 0.4407 0.0473 0.6448 1.0
C C83 4 0.4613 0.0964 0.9066 1.0
C C84 4 0.4819 0.0746 0.1013 1.0
N N85 4 0.0142 0.1641 0.8742 1.0
N N86 4 0.0704 0.1056 0.1960 1.0
N N87 4 0.0769 0.5176 0.9259 1.0
N N88 4 0.1086 0.1160 0.5655 1.0
N N89 4 0.1390 0.5730 0.4935 1.0
N N90 4 0.2307 0.6761 0.9140 1.0
N N91 4 0.2649 0.6135 0.1064 1.0
N N92 4 0.3575 0.5900 0.4558 1.0
N N93 4 0.3886 0.5279 0.7978 1.0
N N94 4 0.4112 0.0950 0.4483 1.0
N N95 4 0.4387 0.1559 0.8534 1.0
N N96 4 0.4699 0.1206 0.1592 1.0
O O97 4 0.0986 0.1876 0.3904 1.0
O O98 4 0.2546 0.1972 0.1391 1.0
O O99 4 0.2562 0.6737 0.5184 1.0
O O100 4 0.3892 0.1807 0.2740 1.0
]
|
[0.44,0.449,0.426,0.933,0.132,0.383,0.279,0.101,0.454,0.243,0.324,0.395,0.35,0.166,0.316,0.149,0.32,0.469,0.183,0.337,1.0,0.578,0.345,0.338,0.239,0.227,0.177,0.144,0.119,0.116,0.104,0.1,0.096,0.092,0.089,0.085,0.079,0.075,0.074,0.071]
|
COD
|
2022492
|
C17H26ClNO
|
data_[H104C68N4Cl4O4]
loop_
_atom_type_symbol
_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 [17.0494]
_cell_length_b [6.9334]
_cell_length_c [15.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C17NClO]
_chemical_formula_sum '[H104 C68 N4 Cl4 O4]'
_cell_volume [1707.1893]
_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 0.0507 0.1513 0.9022 1.0
H H1 4 0.0522 0.6491 0.8639 1.0
H H2 4 0.0600 0.1567 0.2016 1.0
H H3 4 0.0783 0.2052 0.4860 1.0
H H4 4 0.0973 0.7104 0.6346 1.0
H H5 4 0.1100 0.1765 0.4010 1.0
H H6 4 0.1836 0.7306 0.9746 1.0
H H7 4 0.2062 0.5109 0.5973 1.0
H H8 4 0.2111 0.5967 0.1987 1.0
H H9 4 0.2316 0.0358 0.9566 1.0
H H10 4 0.2442 0.7195 0.9162 1.0
H H11 4 0.2495 0.2014 0.5856 1.0
H H12 4 0.2749 0.6598 0.0209 1.0
H H13 4 0.2974 0.5817 0.6428 1.0
H H14 4 0.3113 0.1004 0.7356 1.0
H H15 4 0.3230 0.5346 0.5021 1.0
H H16 4 0.3422 0.2339 0.1154 1.0
H H17 4 0.3510 0.1790 0.8980 1.0
H H18 4 0.3530 0.0149 0.2879 1.0
H H19 4 0.3708 0.1043 0.4286 1.0
H H20 4 0.4343 0.7087 0.1296 1.0
H H21 4 0.4535 0.2003 0.7497 1.0
H H22 4 0.4557 0.0752 0.2333 1.0
H H23 4 0.4777 0.5164 0.1136 1.0
H H24 4 0.4845 0.1053 0.9276 1.0
H H25 4 0.4994 0.2144 0.4940 1.0
C C26 4 0.0009 0.0993 0.6481 1.0
C C27 4 0.0105 0.5901 0.1264 1.0
C C28 4 0.0640 0.2168 0.4200 1.0
C C29 4 0.0681 0.2161 0.6872 1.0
C C30 4 0.0896 0.6609 0.1470 1.0
C C31 4 0.1478 0.1462 0.7052 1.0
C C32 4 0.1582 0.5456 0.1857 1.0
C C33 4 0.2184 0.2207 0.2457 1.0
C C34 4 0.2400 0.7468 0.9762 1.0
C C35 4 0.2626 0.0056 0.0971 1.0
C C36 4 0.2666 0.5508 0.5026 1.0
C C37 4 0.2897 0.2113 0.1257 1.0
C C38 4 0.2992 0.2385 0.7264 1.0
C C39 4 0.3840 0.2095 0.3938 1.0
C C40 4 0.4494 0.1738 0.2757 1.0
C C41 4 0.4757 0.2431 0.9304 1.0
C C42 4 0.4866 0.6512 0.1310 1.0
N N43 4 0.3679 0.1520 0.2938 1.0
Cl Cl44 4 0.3837 0.7145 0.3103 1.0
O O45 4 0.2114 0.0776 0.2885 1.0
]
|
[0.378,0.136,0.601,0.122,0.941,0.463,0.305,0.311,0.215,0.311,0.166,0.327,0.762,0.485,0.274,0.212,0.399,0.451,0.397,0.219,1.0,0.421,0.37,0.325,0.267,0.228,0.207,0.189,0.169,0.164,0.163,0.156,0.127,0.116,0.099,0.093,0.089,0.08,0.079,0.079]
|
COD
|
2107978
|
C42H67NO3SSi
|
data_[Si4H268C168S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [Cc]
_cell_length_a [11.6341]
_cell_length_b [17.8996]
_cell_length_c [20.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiH67C42SNO3]
_chemical_formula_sum '[Si4 H268 C168 S4 N4 O12]'
_cell_volume [4106.6460]
_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 0.0562 0.2392 0.5609 1.0
H H1 4 0.0065 0.3065 0.0892 1.0
H H2 4 0.0104 0.1332 0.0937 1.0
H H3 4 0.0139 0.1440 0.7675 1.0
H H4 4 0.0236 0.4278 0.4567 1.0
H H5 4 0.0268 0.0116 0.1671 1.0
H H6 4 0.0379 0.1570 0.4360 1.0
H H7 4 0.0424 0.2091 0.1811 1.0
H H8 4 0.0431 0.0186 0.3683 1.0
H H9 4 0.0446 0.4656 0.7572 1.0
H H10 4 0.0759 0.3104 0.4197 1.0
H H11 4 0.0768 0.4149 0.5755 1.0
H H12 4 0.0791 0.0063 0.7433 1.0
H H13 4 0.0794 0.3406 0.3071 1.0
H H14 4 0.0843 0.4924 0.6124 1.0
H H15 4 0.0864 0.4672 0.4039 1.0
H H16 4 0.1072 0.1090 0.6750 1.0
H H17 4 0.1116 0.1967 0.9574 1.0
H H18 4 0.1185 0.2764 0.8256 1.0
H H19 4 0.1197 0.1729 0.3390 1.0
H H20 4 0.1258 0.3868 0.9011 1.0
H H21 4 0.1264 0.2640 0.0080 1.0
H H22 4 0.1480 0.0454 0.2016 1.0
H H23 4 0.1577 0.3859 0.0185 1.0
H H24 4 0.1723 0.2005 0.8554 1.0
H H25 4 0.1909 0.3905 0.3295 1.0
H H26 4 0.1916 0.4626 0.5836 1.0
H H27 4 0.1996 0.3036 0.3389 1.0
H H28 4 0.2086 0.4905 0.2234 1.0
H H29 4 0.2116 0.1100 0.3639 1.0
H H30 4 0.2163 0.1854 0.4040 1.0
H H31 4 0.2219 0.2952 0.2013 1.0
H H32 4 0.2243 0.3686 0.6632 1.0
H H33 4 0.2298 0.4519 0.9957 1.0
H H34 4 0.2401 0.2754 0.1280 1.0
H H35 4 0.2404 0.3591 0.1511 1.0
H H36 4 0.2480 0.0117 0.4361 1.0
H H37 4 0.2509 0.0929 0.7732 1.0
H H38 4 0.2611 0.3852 0.9027 1.0
H H39 4 0.2724 0.4418 0.7642 1.0
H H40 4 0.2800 0.2710 0.9510 1.0
H H41 4 0.2835 0.2427 0.7804 1.0
H H42 4 0.2930 0.3774 0.0225 1.0
H H43 4 0.3019 0.3203 0.8171 1.0
H H44 4 0.3037 0.0293 0.1348 1.0
H H45 4 0.3072 0.1288 0.7159 1.0
H H46 4 0.3077 0.4405 0.4234 1.0
H H47 4 0.3085 0.2420 0.6409 1.0
H H48 4 0.3202 0.2006 0.2656 1.0
H H49 4 0.3207 0.4751 0.7028 1.0
H H50 4 0.3253 0.0436 0.7328 1.0
H H51 4 0.3445 0.0542 0.0292 1.0
H H52 4 0.3612 0.2485 0.8531 1.0
H H53 4 0.3789 0.1637 0.5638 1.0
H H54 4 0.3857 0.0817 0.2962 1.0
H H55 4 0.3975 0.3348 0.2913 1.0
H H56 4 0.4010 0.4045 0.2446 1.0
H H57 4 0.4296 0.2533 0.4541 1.0
H H58 4 0.4326 0.3248 0.1558 1.0
H H59 4 0.4367 0.3319 0.7032 1.0
H H60 4 0.4436 0.4560 0.9061 1.0
H H61 4 0.4448 0.1458 0.6376 1.0
H H62 4 0.4597 0.4154 0.8393 1.0
H H63 4 0.4644 0.2344 0.3844 1.0
H H64 4 0.4684 0.2500 0.7276 1.0
H H65 4 0.4741 0.1730 0.4408 1.0
H H66 4 0.4743 0.0813 0.8788 1.0
H H67 4 0.4794 0.4490 0.5024 1.0
C C68 4 0.0177 0.4179 0.7440 1.0
C C69 4 0.0327 0.3047 0.6825 1.0
C C70 4 0.0442 0.4235 0.4128 1.0
C C71 4 0.0741 0.3774 0.7008 1.0
C C72 4 0.0840 0.1163 0.4218 1.0
C C73 4 0.0977 0.0026 0.1994 1.0
C C74 4 0.1071 0.2506 0.9604 1.0
C C75 4 0.1212 0.3544 0.4113 1.0
C C76 4 0.1274 0.4486 0.6047 1.0
C C77 4 0.1306 0.0938 0.5502 1.0
C C78 4 0.1506 0.3465 0.3400 1.0
C C79 4 0.1512 0.0779 0.4849 1.0
C C80 4 0.1605 0.0663 0.6774 1.0
C C81 4 0.1655 0.1492 0.3781 1.0
C C82 4 0.1745 0.4101 0.6722 1.0
C C83 4 0.1862 0.2538 0.8543 1.0
C C84 4 0.1863 0.0534 0.6070 1.0
C C85 4 0.2000 0.3678 0.9257 1.0
C C86 4 0.2222 0.3985 0.9971 1.0
C C87 4 0.2322 0.3569 0.4656 1.0
C C88 4 0.2323 0.0223 0.4788 1.0
C C89 4 0.2512 0.4641 0.7201 1.0
C C90 4 0.2529 0.3089 0.5219 1.0
C C91 4 0.2618 0.3091 0.1655 1.0
C C92 4 0.2660 0.0021 0.0976 1.0
C C93 4 0.2713 0.0846 0.7297 1.0
C C94 4 0.2901 0.0176 0.0344 1.0
C C95 4 0.2930 0.2676 0.8234 1.0
C C96 4 0.3195 0.4082 0.4603 1.0
C C97 4 0.3584 0.3118 0.5700 1.0
C C98 4 0.3832 0.2545 0.6280 1.0
C C99 4 0.3839 0.1815 0.2494 1.0
C C100 4 0.3943 0.3050 0.1915 1.0
C C101 4 0.4228 0.1103 0.2679 1.0
C C102 4 0.4232 0.4135 0.5073 1.0
C C103 4 0.4301 0.3547 0.2547 1.0
C C104 4 0.4330 0.1826 0.6022 1.0
C C105 4 0.4377 0.2260 0.2066 1.0
C C106 4 0.4410 0.3642 0.5619 1.0
C C107 4 0.4653 0.2846 0.6908 1.0
C C108 4 0.4824 0.2253 0.4324 1.0
C C109 4 0.4998 0.4393 0.8800 1.0
S S110 4 0.4072 0.2080 0.0164 1.0
N N111 4 0.1974 0.2845 0.9247 1.0
O O112 4 0.0472 0.1472 0.5584 1.0
O O113 4 0.0925 0.2621 0.6427 1.0
O O114 4 0.1746 0.2530 0.5283 1.0
]
|
[0.381,0.242,0.423,0.303,0.335,0.369,0.263,0.366,0.263,0.523,0.407,0.276,0.274,0.267,0.498,0.573,0.406,0.401,0.348,0.52,1.0,0.978,0.747,0.743,0.718,0.708,0.696,0.671,0.65,0.645,0.62,0.603,0.593,0.586,0.557,0.54,0.492,0.447,0.436,0.428]
|
COD
|
2226281
|
C16H14N4O2S
|
data_[H56C64S4N16O8]
loop_
_atom_type_symbol
_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 [15.1793]
_cell_length_b [7.2473]
_cell_length_c [17.3258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16S(N2O)2]
_chemical_formula_sum '[H56 C64 S4 N16 O8]'
_cell_volume [1587.5463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0124 0.1448 0.2158 1.0
H H1 4 0.1313 0.1897 0.4448 1.0
H H2 4 0.1582 0.7332 0.0464 1.0
H H3 4 0.1837 0.0252 0.2524 1.0
H H4 4 0.2021 0.5452 0.3013 1.0
H H5 4 0.2164 0.1496 0.0777 1.0
H H6 4 0.2165 0.1422 0.6023 1.0
H H7 4 0.2502 0.6908 0.2057 1.0
H H8 4 0.3006 0.2222 0.1776 1.0
H H9 4 0.3640 0.0311 0.3634 1.0
H H10 4 0.4282 0.1052 0.5143 1.0
H H11 4 0.4283 0.7446 0.2988 1.0
H H12 4 0.4773 0.1597 0.7633 1.0
H H13 4 0.4992 0.5790 0.5725 1.0
C C14 4 0.0486 0.5502 0.2229 1.0
C C15 4 0.1410 0.1038 0.3390 1.0
C C16 4 0.1782 0.1555 0.4288 1.0
C C17 4 0.2093 0.0577 0.3132 1.0
C C18 4 0.2306 0.7453 0.5841 1.0
C C19 4 0.2552 0.6390 0.4535 1.0
C C20 4 0.2602 0.2474 0.6129 1.0
C C21 4 0.2861 0.7298 0.1792 1.0
C C22 4 0.2863 0.1560 0.4950 1.0
C C23 4 0.2868 0.6874 0.5472 1.0
C C24 4 0.3171 0.0608 0.3800 1.0
C C25 4 0.3553 0.5875 0.4606 1.0
C C26 4 0.3558 0.1069 0.4701 1.0
C C27 4 0.3933 0.7383 0.7352 1.0
C C28 4 0.3952 0.6581 0.6045 1.0
C C29 4 0.4502 0.6813 0.6988 1.0
S S30 4 0.0408 0.0398 0.6311 1.0
N N31 4 0.0305 0.1045 0.2693 1.0
N N32 4 0.1473 0.5707 0.3021 1.0
N N33 4 0.1600 0.6302 0.3816 1.0
N N34 4 0.4338 0.6016 0.5506 1.0
O O35 4 0.3301 0.2056 0.5848 1.0
O O36 4 0.3632 0.5404 0.3963 1.0
]
|
[0.881,0.502,0.546,0.717,0.381,0.615,0.438,0.341,0.306,0.452,0.524,0.925,0.447,0.648,0.715,0.451,0.79,0.419,0.418,0.239,1.0,0.758,0.755,0.743,0.721,0.706,0.66,0.635,0.601,0.598,0.584,0.575,0.554,0.523,0.508,0.489,0.475,0.47,0.428,0.416]
|
COD
|
1559881
|
C15H18N16NiO7
|
data_[Ni2H36C30N32O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9534]
_cell_length_b [10.3562]
_cell_length_c [14.6063]
_cell_angle_alpha [100.6370]
_cell_angle_beta [104.7710]
_cell_angle_gamma [97.6850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH18C15N16O7]
_chemical_formula_sum '[Ni2 H36 C30 N32 O14]'
_cell_volume [1122.4495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.3732 0.2479 0.7339 1.0
H H1 2 0.0040 0.8680 0.9150 1.0
H H2 2 0.0290 0.4850 0.1200 1.0
H H3 2 0.0860 0.5200 0.5940 1.0
H H4 2 0.1000 0.2320 0.0550 1.0
H H5 2 0.1050 0.9050 0.7120 1.0
H H6 2 0.1610 0.7770 0.7030 1.0
H H7 2 0.1780 0.3700 0.8920 1.0
H H8 2 0.1910 0.4720 0.6760 1.0
H H9 2 0.2370 0.8970 0.4410 1.0
H H10 2 0.2380 0.4220 0.3780 1.0
H H11 2 0.2800 0.5100 0.9340 1.0
H H12 2 0.3110 0.0980 0.8780 1.0
H H13 2 0.3750 0.3820 0.9480 1.0
H H14 2 0.3850 0.0430 0.9580 1.0
H H15 2 0.4110 0.4860 0.8260 1.0
H H16 2 0.4110 0.1910 0.3530 1.0
H H17 2 0.4160 0.9870 0.2500 1.0
H H18 2 0.4900 0.5800 0.4010 1.0
C C19 2 0.0094 0.1983 0.4094 1.0
C C20 2 0.1193 0.5076 0.1817 1.0
C C21 2 0.1260 0.3395 0.5588 1.0
C C22 2 0.1443 0.7901 0.0068 1.0
C C23 2 0.1963 0.1325 0.5280 1.0
C C24 2 0.2438 0.4674 0.3280 1.0
C C25 2 0.2643 0.6078 0.1954 1.0
C C26 2 0.2745 0.6946 0.1260 1.0
C C27 2 0.2886 0.4195 0.9053 1.0
C C28 2 0.3042 0.0340 0.5617 1.0
C C29 2 0.3042 0.9136 0.5021 1.0
C C30 2 0.3935 0.5624 0.3415 1.0
C C31 2 0.4438 0.8444 0.0734 1.0
C C32 2 0.4888 0.0119 0.3148 1.0
C C33 2 0.4902 0.1332 0.3762 1.0
N N34 2 0.0035 0.1890 0.0504 1.0
N N35 2 0.0057 0.1403 0.7543 1.0
N N36 2 0.0249 0.3198 0.4670 1.0
N N37 2 0.0963 0.8298 0.6806 1.0
N N38 2 0.0977 0.1005 0.4370 1.0
N N39 2 0.1071 0.4377 0.2483 1.0
N N40 2 0.1260 0.6971 0.0608 1.0
N N41 2 0.1426 0.4576 0.6175 1.0
N N42 2 0.2163 0.2471 0.5944 1.0
N N43 2 0.2996 0.8609 0.0086 1.0
N N44 2 0.3989 0.0942 0.9242 1.0
N N45 2 0.4043 0.6320 0.2744 1.0
N N46 2 0.4082 0.8286 0.5324 1.0
N N47 2 0.4083 0.0711 0.6540 1.0
N N48 2 0.4367 0.7660 0.1394 1.0
N N49 2 0.4680 0.2730 0.1685 1.0
O O50 2 0.0540 0.7730 0.2835 1.0
O O51 2 0.0785 0.9377 0.2115 1.0
O O52 2 0.1681 0.1266 0.7596 1.0
O O53 2 0.3266 0.4222 0.8141 1.0
O O54 2 0.3769 0.1604 0.1504 1.0
O O55 2 0.3832 0.6946 0.7705 1.0
O O56 2 0.4096 0.3603 0.1250 1.0
]
|
[0.311,0.305,0.317,0.263,0.284,0.351,0.455,0.441,0.46,0.107,0.163,0.216,0.282,0.512,0.421,0.348,0.497,0.326,0.445,0.478,1.0,0.675,0.645,0.625,0.608,0.503,0.428,0.427,0.41,0.38,0.322,0.315,0.313,0.308,0.307,0.296,0.292,0.268,0.268,0.25]
|
COD
|
2207044
|
C26H24AsP
|
data_[As2P2H48C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1011]
_cell_length_b [5.7856]
_cell_length_c [21.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsP(H12C13)2]
_chemical_formula_sum '[As2 P2 H48 C52]'
_cell_volume [1110.3489]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1467 0.7106 0.4485 0.5
P P1 4 0.1467 0.7106 0.4485 0.5
H H2 4 0.0476 0.1120 0.8383 1.0
H H3 4 0.0586 0.1720 0.9676 1.0
H H4 4 0.0952 0.5045 0.1183 1.0
H H5 4 0.1359 0.6121 0.7557 1.0
H H6 4 0.1511 0.0690 0.0281 1.0
H H7 4 0.2772 0.5061 0.2132 1.0
H H8 4 0.2963 0.1994 0.2811 1.0
H H9 4 0.3233 0.2381 0.9707 1.0
H H10 4 0.3328 0.6770 0.8647 1.0
H H11 4 0.3600 0.6727 0.6291 1.0
H H12 4 0.4621 0.1745 0.1667 1.0
H H13 4 0.4657 0.6176 0.0596 1.0
C C14 4 0.0035 0.1948 0.1300 1.0
C C15 4 0.0177 0.0133 0.1716 1.0
C C16 4 0.0730 0.0356 0.9914 1.0
C C17 4 0.1023 0.1201 0.6460 1.0
C C18 4 0.1273 0.0128 0.2281 1.0
C C19 4 0.2118 0.1190 0.7027 1.0
C C20 4 0.2231 0.1984 0.2431 1.0
C C21 4 0.3057 0.5560 0.4211 1.0
C C22 4 0.3666 0.1532 0.9432 1.0
C C23 4 0.3720 0.6799 0.3799 1.0
C C24 4 0.4437 0.6156 0.6165 1.0
C C25 4 0.4931 0.2409 0.9249 1.0
C C26 4 0.4955 0.5912 0.3614 1.0
]
|
[0.29,0.356,0.213,0.562,0.127,0.518,0.326,0.419,0.157,0.372,0.525,0.29,0.419,0.627,0.476,0.476,0.221,0.692,0.472,0.579,1.0,0.805,0.616,0.373,0.311,0.267,0.226,0.226,0.222,0.214,0.2,0.195,0.194,0.193,0.191,0.175,0.172,0.171,0.156,0.148]
|
COD
|
4326665
|
C12O6Sc
|
data_[Sc8C96O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
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 [8.7543]
_cell_length_b [34.3854]
_cell_length_c [11.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc(C2O)6]
_chemical_formula_sum '[Sc8 C96 O48]'
_cell_volume [3122.0057]
_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
[
Sc Sc0 4 0.0000 0.1129 0.7500 1.0
Sc Sc1 4 0.0000 0.3660 0.2500 1.0
C C2 8 0.0721 0.1216 0.3824 1.0
C C3 8 0.0775 0.4727 0.4521 1.0
C C4 8 0.0843 0.4675 0.0612 1.0
C C5 8 0.0960 0.1249 0.1761 1.0
C C6 8 0.1164 0.2549 0.0355 1.0
C C7 8 0.1338 0.2211 0.9755 1.0
C C8 8 0.1484 0.8748 0.0219 1.0
C C9 8 0.1667 0.4978 0.0299 1.0
C C10 8 0.1682 0.1257 0.3089 1.0
C C11 8 0.1769 0.4355 0.1389 1.0
C C12 8 0.2294 0.3163 0.1428 1.0
C C13 8 0.2407 0.7180 0.5708 1.0
O O14 8 0.0786 0.1126 0.5941 1.0
O O15 8 0.1096 0.6777 0.6764 1.0
O O16 8 0.1151 0.4083 0.1808 1.0
O O17 8 0.1723 0.1558 0.8401 1.0
O O18 8 0.1733 0.0696 0.8386 1.0
O O19 8 0.2037 0.3654 0.4232 1.0
]
|
[0.198,0.384,0.402,0.81,0.761,0.454,0.461,0.625,0.494,0.126,0.273,0.598,0.189,0.698,0.546,0.622,0.249,0.339,0.89,0.665,1.0,0.859,0.743,0.566,0.35,0.317,0.315,0.31,0.291,0.287,0.279,0.277,0.274,0.263,0.255,0.248,0.243,0.213,0.21,0.207]
|
COD
|
2105851
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0049]
_cell_length_b [7.5908]
_cell_length_c [7.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [359.5508]
_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 0.0215 0.3846 0.9265 1.0
H H1 4 0.0781 0.6713 0.1290 1.0
H H2 4 0.0905 0.1527 0.5219 1.0
H H3 4 0.0969 0.4783 0.5504 1.0
H H4 4 0.1081 0.3549 0.0966 1.0
H H5 4 0.1134 0.6183 0.4048 1.0
H H6 4 0.1948 0.4248 0.3735 1.0
C C7 4 0.0254 0.0915 0.4260 1.0
C C8 4 0.1838 0.5178 0.4556 1.0
C C9 4 0.2049 0.0427 0.3042 1.0
N N10 4 0.0973 0.4345 0.0124 1.0
O O11 4 0.2022 0.8298 0.7257 1.0
O O12 4 0.2445 0.1157 0.7873 1.0
]
|
[0.328,0.328,0.26,0.511,0.429,0.364,0.414,0.495,0.495,0.635,0.635,0.532,0.797,0.694,0.694,0.619,0.283,0.401,0.401,0.684,1.0,0.997,0.518,0.338,0.334,0.219,0.154,0.137,0.137,0.133,0.131,0.125,0.122,0.105,0.102,0.098,0.094,0.094,0.09,0.083]
|
COD
|
2242667
|
C9H11NO3
|
data_[H44C36N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6775]
_cell_length_b [13.0996]
_cell_length_c [14.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C9NO3]
_chemical_formula_sum '[H44 C36 N4 O12]'
_cell_volume [869.9839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0015 0.7288 0.1074 1.0
H H1 4 0.0097 0.9797 0.3581 1.0
H H2 4 0.0429 0.5405 0.4125 1.0
H H3 4 0.0478 0.0118 0.4661 1.0
H H4 4 0.0696 0.2728 0.2155 1.0
H H5 4 0.1180 0.7010 0.5150 1.0
H H6 4 0.1206 0.0842 0.7656 1.0
H H7 4 0.1674 0.5945 0.8680 1.0
H H8 4 0.2255 0.3138 0.5520 1.0
H H9 4 0.2303 0.8066 0.0641 1.0
H H10 4 0.2356 0.0679 0.9192 1.0
C C11 4 0.0069 0.0275 0.7475 1.0
C C12 4 0.0135 0.9378 0.8003 1.0
C C13 4 0.0229 0.2232 0.1691 1.0
C C14 4 0.1489 0.9933 0.4081 1.0
C C15 4 0.1560 0.3550 0.7283 1.0
C C16 4 0.1631 0.5468 0.3588 1.0
C C17 4 0.1666 0.5336 0.8318 1.0
C C18 4 0.1671 0.6379 0.3072 1.0
C C19 4 0.2048 0.7399 0.0942 1.0
N N20 4 0.1250 0.2305 0.0863 1.0
O O21 4 0.1371 0.2629 0.6806 1.0
O O22 4 0.1683 0.9241 0.8802 1.0
O O23 4 0.1839 0.6871 0.5783 1.0
]
|
[0.295,0.295,0.302,0.138,0.165,0.279,0.264,0.264,0.488,0.298,0.31,0.307,0.307,0.269,0.269,0.36,0.36,0.461,0.461,0.369,1.0,0.966,0.572,0.36,0.324,0.298,0.242,0.239,0.206,0.204,0.172,0.166,0.161,0.158,0.143,0.142,0.142,0.138,0.132,0.125]
|
COD
|
2013875
|
C25H26N4O6
|
data_[H52C50N8O12]
loop_
_atom_type_symbol
_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 [10.4172]
_cell_length_b [10.8540]
_cell_length_c [11.6112]
_cell_angle_alpha [94.2692]
_cell_angle_beta [116.0676]
_cell_angle_gamma [94.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C25(N2O3)2]
_chemical_formula_sum '[H52 C50 N8 O12]'
_cell_volume [1167.0792]
_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 0.0110 0.2029 0.9422 1.0
H H1 2 0.0252 0.7045 0.8872 1.0
H H2 2 0.0465 0.6098 0.5543 1.0
H H3 2 0.0725 0.9042 0.6848 1.0
H H4 2 0.0730 0.6153 0.1483 1.0
H H5 2 0.1219 0.2608 0.4532 1.0
H H6 2 0.1317 0.0568 0.0955 1.0
H H7 2 0.1773 0.6110 0.3712 1.0
H H8 2 0.1941 0.5715 0.9904 1.0
H H9 2 0.1942 0.0094 0.9047 1.0
H H10 2 0.2002 0.7884 0.5090 1.0
H H11 2 0.2118 0.4733 0.6542 1.0
H H12 2 0.2612 0.1855 0.7648 1.0
H H13 2 0.2759 0.3735 0.0251 1.0
H H14 2 0.3113 0.7849 0.8059 1.0
H H15 2 0.3259 0.8080 0.0751 1.0
H H16 2 0.3701 0.2912 0.6682 1.0
H H17 2 0.3780 0.8855 0.7468 1.0
H H18 2 0.3811 0.9255 0.1838 1.0
H H19 2 0.4028 0.4860 0.0696 1.0
H H20 2 0.4184 0.9273 0.0641 1.0
H H21 2 0.4309 0.3471 0.0394 1.0
H H22 2 0.4601 0.6705 0.2479 1.0
H H23 2 0.4770 0.5787 0.5808 1.0
H H24 2 0.4805 0.8311 0.8760 1.0
H H25 2 0.4806 0.2122 0.6428 1.0
C C26 2 0.0175 0.6719 0.7099 1.0
C C27 2 0.0182 0.0324 0.1971 1.0
C C28 2 0.0276 0.1012 0.3237 1.0
C C29 2 0.0323 0.7959 0.1487 1.0
C C30 2 0.0483 0.9013 0.2317 1.0
C C31 2 0.0634 0.6581 0.8395 1.0
C C32 2 0.0756 0.6017 0.6429 1.0
C C33 2 0.0819 0.6882 0.2032 1.0
C C34 2 0.0903 0.2400 0.3586 1.0
C C35 2 0.1088 0.8982 0.3642 1.0
C C36 2 0.1113 0.0210 0.4284 1.0
C C37 2 0.1442 0.6853 0.3365 1.0
C C38 2 0.1581 0.7899 0.4181 1.0
C C39 2 0.1636 0.5783 0.9013 1.0
C C40 2 0.1745 0.5205 0.7022 1.0
C C41 2 0.2191 0.5083 0.8321 1.0
C C42 2 0.2239 0.2561 0.3384 1.0
C C43 2 0.2381 0.1768 0.2468 1.0
C C44 2 0.3334 0.3568 0.4066 1.0
C C45 2 0.3448 0.1491 0.8163 1.0
C C46 2 0.3598 0.4065 0.0146 1.0
C C47 2 0.3952 0.8114 0.7923 1.0
C C48 2 0.4047 0.8749 0.1240 1.0
C C49 2 0.4584 0.2737 0.2938 1.0
C C50 2 0.4635 0.2595 0.7089 1.0
N N51 2 0.1318 0.0856 0.1684 1.0
N N52 2 0.3572 0.1835 0.2243 1.0
N N53 2 0.4516 0.3608 0.3796 1.0
N N54 2 0.4633 0.1788 0.8034 1.0
O O55 2 0.1130 0.9659 0.9143 1.0
O O56 2 0.1673 0.0543 0.5442 1.0
O O57 2 0.3160 0.4252 0.8828 1.0
O O58 2 0.3317 0.4399 0.4867 1.0
O O59 2 0.3360 0.0771 0.8911 1.0
O O60 2 0.4185 0.7115 0.7152 1.0
]
|
[0.298,0.248,0.396,0.242,0.322,0.19,0.371,0.259,0.423,0.502,0.171,0.275,0.294,0.407,0.417,0.298,0.201,0.284,0.212,0.402,1.0,0.905,0.82,0.796,0.762,0.688,0.676,0.667,0.631,0.608,0.517,0.503,0.499,0.49,0.473,0.448,0.447,0.447,0.444,0.424]
|
COD
|
2233445
|
C16H13N3S
|
data_[H26C32S2N6]
loop_
_atom_type_symbol
_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 [8.9590]
_cell_length_b [9.1230]
_cell_length_c [10.1240]
_cell_angle_alpha [65.8430]
_cell_angle_beta [68.3620]
_cell_angle_gamma [88.7540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C16SN3]
_chemical_formula_sum '[H26 C32 S2 N6]'
_cell_volume [693.6126]
_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 0.0552 0.3195 0.5856 1.0
H H1 2 0.1184 0.5127 0.0829 1.0
H H2 2 0.1300 0.6547 0.8091 1.0
H H3 2 0.1552 0.6794 0.1954 1.0
H H4 2 0.1618 0.0086 0.0625 1.0
H H5 2 0.1699 0.1541 0.9019 1.0
H H6 2 0.2050 0.1690 0.3300 1.0
H H7 2 0.2523 0.8168 0.3646 1.0
H H8 2 0.3035 0.4877 0.4751 1.0
H H9 2 0.3277 0.1310 0.9427 1.0
H H10 2 0.3330 0.3010 0.2010 1.0
H H11 2 0.3957 0.9570 0.2223 1.0
H H12 2 0.3994 0.7730 0.2449 1.0
C C13 2 0.0325 0.5125 0.1728 1.0
C C14 2 0.0542 0.6114 0.2393 1.0
C C15 2 0.0703 0.3883 0.6306 1.0
C C16 2 0.1151 0.5873 0.7627 1.0
C C17 2 0.1469 0.0166 0.6160 1.0
C C18 2 0.2181 0.4882 0.5649 1.0
C C19 2 0.2306 0.0743 0.9511 1.0
C C20 2 0.2410 0.5890 0.6305 1.0
C C21 2 0.3064 0.1061 0.5541 1.0
C C22 2 0.3692 0.8429 0.2998 1.0
C C23 2 0.3707 0.2188 0.3934 1.0
C C24 2 0.3869 0.0906 0.6532 1.0
C C25 2 0.3987 0.6980 0.5613 1.0
C C26 2 0.4275 0.5478 0.8137 1.0
C C27 2 0.4618 0.8152 0.4036 1.0
C C28 2 0.4815 0.6807 0.6592 1.0
S S29 2 0.2904 0.9437 0.8522 1.0
N N30 2 0.0185 0.9543 0.6564 1.0
N N31 2 0.2923 0.2363 0.2982 1.0
N N32 2 0.3948 0.4400 0.9345 1.0
]
|
[0.252,0.26,0.399,0.284,0.515,0.37,0.477,0.251,0.35,0.258,0.24,0.322,0.303,0.216,0.416,0.361,0.593,0.318,0.989,0.482,1.0,0.269,0.248,0.206,0.195,0.193,0.189,0.177,0.169,0.153,0.136,0.128,0.115,0.112,0.112,0.111,0.109,0.105,0.102,0.101]
|
COD
|
2235823
|
C13H10BrN3O3
|
data_[H20C26Br2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9398]
_cell_length_b [7.4137]
_cell_length_c [15.8970]
_cell_angle_alpha [77.8460]
_cell_angle_beta [81.6130]
_cell_angle_gamma [68.1850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C13Br(NO)3]
_chemical_formula_sum '[H20 C26 Br2 N6 O6]'
_cell_volume [633.5745]
_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 0.0003 0.2202 0.1918 1.0
H H1 2 0.0219 0.6832 0.1554 1.0
H H2 2 0.0907 0.3107 0.0455 1.0
H H3 2 0.1816 0.7074 0.5022 1.0
H H4 2 0.1900 0.7729 0.1864 1.0
H H5 2 0.1960 0.9139 0.9160 1.0
H H6 2 0.2880 0.9996 0.7705 1.0
H H7 2 0.2937 0.5536 0.1713 1.0
H H8 2 0.3759 0.4369 0.7378 1.0
H H9 2 0.3830 0.0120 0.4310 1.0
C C10 2 0.1611 0.1958 0.1703 1.0
C C11 2 0.1844 0.6840 0.1514 1.0
C C12 2 0.2152 0.2496 0.0825 1.0
C C13 2 0.2562 0.5487 0.6194 1.0
C C14 2 0.2610 0.6946 0.5506 1.0
C C15 2 0.2842 0.0432 0.3186 1.0
C C16 2 0.3460 0.1063 0.2251 1.0
C C17 2 0.3573 0.8845 0.8942 1.0
C C18 2 0.3772 0.5336 0.6899 1.0
C C19 2 0.4124 0.9362 0.8074 1.0
C C20 2 0.4556 0.2120 0.0505 1.0
C C21 2 0.4877 0.7915 0.6219 1.0
C C22 2 0.4917 0.7197 0.0433 1.0
Br Br23 2 0.0940 0.3719 0.6212 1.0
N N24 2 0.3753 0.8184 0.5508 1.0
N N25 2 0.3906 0.0797 0.3815 1.0
N N26 2 0.4960 0.6546 0.6910 1.0
O O27 2 0.1470 0.9505 0.3403 1.0
O O28 2 0.2560 0.7480 0.0625 1.0
O O29 2 0.3578 0.3532 0.9048 1.0
]
|
[0.284,0.292,0.273,0.288,0.255,0.302,0.553,0.378,0.526,0.577,0.348,0.453,0.412,0.301,0.337,0.515,0.375,0.53,0.279,0.191,1.0,0.986,0.671,0.658,0.641,0.454,0.446,0.369,0.356,0.347,0.345,0.318,0.296,0.273,0.272,0.271,0.262,0.258,0.257,0.243]
|
COD
|
2312729
|
C8H5N3O4S
|
data_[H20C32S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8126]
_cell_length_b [13.0399]
_cell_length_c [5.6276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8SN3O4]
_chemical_formula_sum '[H20 C32 S4 N12 O16]'
_cell_volume [931.0308]
_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 0.0696 0.5627 0.1974 1.0
H H1 4 0.2623 0.6735 0.8733 1.0
H H2 4 0.2764 0.0568 0.5985 1.0
H H3 4 0.4083 0.5922 0.3244 1.0
H H4 4 0.4401 0.6487 0.7386 1.0
C C5 4 0.0732 0.0974 0.2564 1.0
C C6 4 0.0877 0.6333 0.5054 1.0
C C7 4 0.2019 0.6298 0.5337 1.0
C C8 4 0.2280 0.0758 0.4670 1.0
C C9 4 0.2571 0.1203 0.2718 1.0
C C10 4 0.2750 0.6525 0.7221 1.0
C C11 4 0.3561 0.6073 0.4183 1.0
C C12 4 0.3746 0.6384 0.6473 1.0
S S13 4 0.1513 0.1506 0.0591 1.0
N N14 4 0.0342 0.5924 0.2970 1.0
N N15 4 0.1226 0.0604 0.4585 1.0
N N16 4 0.3627 0.1360 0.2261 1.0
O O17 4 0.0407 0.6695 0.6596 1.0
O O18 4 0.2506 0.6008 0.3413 1.0
O O19 4 0.3758 0.1704 0.0301 1.0
O O20 4 0.4347 0.1096 0.3817 1.0
]
|
[0.245,0.283,0.172,0.346,0.568,0.965,0.765,0.565,0.991,0.765,0.322,0.198,0.569,0.509,0.833,0.764,0.108,0.568,0.781,0.796,1.0,0.678,0.553,0.543,0.484,0.39,0.274,0.268,0.266,0.262,0.253,0.25,0.235,0.233,0.227,0.217,0.21,0.184,0.18,0.18]
|
COD
|
2237657
|
C13H10O4S
|
data_[H40C52S4O16]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [8.0737]
_cell_length_b [9.9428]
_cell_length_c [15.0887]
_cell_angle_alpha [87.7700]
_cell_angle_beta [87.7790]
_cell_angle_gamma [80.6780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C13SO4]
_chemical_formula_sum '[H40 C52 S4 O16]'
_cell_volume [1193.6998]
_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 0.0118 0.1582 0.2493 1.0
H H1 2 0.0204 0.4924 0.8977 1.0
H H2 2 0.0208 0.3154 0.4259 1.0
H H3 2 0.0615 0.3944 0.2405 1.0
H H4 2 0.0955 0.6912 0.1776 1.0
H H5 2 0.1312 0.0112 0.8382 1.0
H H6 2 0.1800 0.5763 0.3869 1.0
H H7 2 0.2300 0.9218 0.0063 1.0
H H8 2 0.2477 0.6057 0.2264 1.0
H H9 2 0.2496 0.7597 0.2004 1.0
H H10 2 0.2500 0.3927 0.7369 1.0
H H11 2 0.2750 0.4954 0.5916 1.0
H H12 2 0.3053 0.9246 0.5129 1.0
H H13 2 0.3302 0.3296 0.9275 1.0
H H14 2 0.3599 0.0005 0.3376 1.0
H H15 2 0.3732 0.7651 0.7093 1.0
H H16 2 0.4214 0.1682 0.7515 1.0
H H17 2 0.4414 0.2938 0.3195 1.0
H H18 2 0.4448 0.6113 0.7296 1.0
H H19 2 0.4867 0.4258 0.1114 1.0
C C20 2 0.0149 0.3533 0.1954 1.0
C C21 2 0.0151 0.7828 0.7993 1.0
C C22 2 0.0214 0.7141 0.4611 1.0
C C23 2 0.0318 0.5823 0.8831 1.0
C C24 2 0.0846 0.1577 0.5437 1.0
C C25 2 0.0881 0.8184 0.8734 1.0
C C26 2 0.0944 0.0812 0.6269 1.0
C C27 2 0.0980 0.7339 0.3073 1.0
C C28 2 0.1117 0.6611 0.3841 1.0
C C29 2 0.1446 0.9476 0.8853 1.0
C C30 2 0.1792 0.1100 0.4652 1.0
C C31 2 0.1800 0.6941 0.2202 1.0
C C32 2 0.2143 0.9832 0.9581 1.0
C C33 2 0.2656 0.1158 0.9633 1.0
C C34 2 0.2918 0.9808 0.4621 1.0
C C35 2 0.3181 0.3516 0.6912 1.0
C C36 2 0.3326 0.4103 0.6088 1.0
C C37 2 0.3408 0.1585 0.0403 1.0
C C38 2 0.3684 0.0752 0.1204 1.0
C C39 2 0.3767 0.9416 0.3870 1.0
C C40 2 0.3885 0.2898 0.0375 1.0
C C41 2 0.4178 0.2221 0.6996 1.0
C C42 2 0.4547 0.3400 0.1135 1.0
C C43 2 0.4703 0.2617 0.1882 1.0
C C44 2 0.4714 0.7020 0.7251 1.0
C C45 2 0.4913 0.8166 0.3762 1.0
S S46 2 0.1138 0.6855 0.9515 1.0
S S47 2 0.4690 0.3089 0.5408 1.0
O O48 2 0.0001 0.1420 0.6988 1.0
O O49 2 0.0375 0.6433 0.5351 1.0
O O50 2 0.1631 0.1857 0.3943 1.0
O O51 2 0.1727 0.9699 0.6441 1.0
O O52 2 0.2444 0.1970 0.8959 1.0
O O53 2 0.3463 0.9587 0.1344 1.0
O O54 2 0.3707 0.3685 0.9663 1.0
O O55 2 0.4299 0.1342 0.1921 1.0
]
|
[0.294,0.291,0.283,0.314,0.316,0.279,0.285,0.579,0.162,0.323,0.314,0.578,0.337,0.201,0.251,0.841,0.303,0.538,0.294,0.616,1.0,0.913,0.863,0.711,0.64,0.58,0.476,0.434,0.41,0.409,0.371,0.338,0.337,0.333,0.3,0.285,0.266,0.226,0.224,0.205]
|
COD
|
2206297
|
C26H22NP
|
data_[P4H88C104N4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9380]
_cell_length_b [10.4140]
_cell_length_c [19.3110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH22C26N]
_chemical_formula_sum '[P4 H88 C104 N4]'
_cell_volume [2111.9794]
_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 0.1929 0.0140 0.4190 1.0
H H1 4 0.0251 0.5303 0.6285 1.0
H H2 4 0.0479 0.6494 0.0194 1.0
H H3 4 0.1076 0.7350 0.8548 1.0
H H4 4 0.1137 0.2010 0.2870 1.0
H H5 4 0.1179 0.6134 0.2730 1.0
H H6 4 0.1401 0.1321 0.5092 1.0
H H7 4 0.1916 0.1038 0.1832 1.0
H H8 4 0.1934 0.0823 0.9739 1.0
H H9 4 0.1969 0.1193 0.7741 1.0
H H10 4 0.2150 0.7170 0.5715 1.0
H H11 4 0.2302 0.6565 0.2266 1.0
H H12 4 0.2687 0.0302 0.0739 1.0
H H13 4 0.2808 0.5389 0.5078 1.0
H H14 4 0.3339 0.5041 0.8525 1.0
H H15 4 0.3409 0.6555 0.7690 1.0
H H16 4 0.3865 0.0264 0.7368 1.0
H H17 4 0.3970 0.0488 0.8971 1.0
H H18 4 0.4111 0.6608 0.0331 1.0
H H19 4 0.4341 0.1601 0.5469 1.0
H H20 4 0.4476 0.2181 0.3152 1.0
H H21 4 0.4608 0.1270 0.2129 1.0
H H22 4 0.4858 0.6580 0.4664 1.0
C C23 4 0.0094 0.0471 0.0985 1.0
C C24 4 0.0324 0.7261 0.9889 1.0
C C25 4 0.0906 0.2411 0.0875 1.0
C C26 4 0.1097 0.1271 0.1310 1.0
C C27 4 0.1133 0.5786 0.4770 1.0
C C28 4 0.1326 0.6933 0.5201 1.0
C C29 4 0.1552 0.7182 0.8378 1.0
C C30 4 0.1604 0.6912 0.2882 1.0
C C31 4 0.1956 0.2277 0.3372 1.0
C C32 4 0.2030 0.1171 0.5720 1.0
C C33 4 0.2194 0.6029 0.8626 1.0
C C34 4 0.2241 0.0064 0.0113 1.0
C C35 4 0.2284 0.7163 0.2615 1.0
C C36 4 0.2450 0.1638 0.8295 1.0
C C37 4 0.2654 0.1583 0.4178 1.0
C C38 4 0.2893 0.5807 0.8363 1.0
C C39 4 0.2933 0.6714 0.7861 1.0
C C40 4 0.3026 0.0231 0.6030 1.0
C C41 4 0.3103 0.5326 0.0406 1.0
C C42 4 0.3637 0.1217 0.9024 1.0
C C43 4 0.3852 0.2038 0.4912 1.0
C C44 4 0.3902 0.5120 0.1952 1.0
C C45 4 0.4050 0.6229 0.0736 1.0
C C46 4 0.4334 0.1871 0.9833 1.0
C C47 4 0.4823 0.6028 0.2256 1.0
C C48 4 0.4897 0.6575 0.1644 1.0
N N49 4 0.1979 0.1788 0.6256 1.0
]
|
[0.279,0.189,0.25,0.184,0.215,0.345,0.316,0.46,0.165,0.302,0.51,0.755,0.285,0.333,0.372,0.288,0.404,0.135,0.275,0.329,1.0,0.947,0.893,0.803,0.777,0.671,0.639,0.596,0.5,0.371,0.37,0.361,0.36,0.356,0.348,0.329,0.31,0.299,0.255,0.241]
|
COD
|
2240598
|
C13H10ClNS
|
data_[H40C52S4N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9430]
_cell_length_b [12.6890]
_cell_length_c [7.9764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13SNCl]
_chemical_formula_sum '[H40 C52 S4 N4 Cl4]'
_cell_volume [1140.8490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0058 0.7448 0.4013 1.0
H H1 4 0.0680 0.1389 0.8249 1.0
H H2 4 0.1134 0.6018 0.5857 1.0
H H3 4 0.1936 0.5949 0.2147 1.0
H H4 4 0.2275 0.1106 0.0816 1.0
H H5 4 0.2863 0.1197 0.5363 1.0
H H6 4 0.2895 0.5499 0.7982 1.0
H H7 4 0.3698 0.6470 0.4264 1.0
H H8 4 0.4158 0.0868 0.0653 1.0
H H9 4 0.4443 0.0910 0.7918 1.0
C C10 4 0.0584 0.1489 0.4872 1.0
C C11 4 0.1347 0.7421 0.1311 1.0
C C12 4 0.1435 0.1294 0.8179 1.0
C C13 4 0.1601 0.1324 0.6533 1.0
C C14 4 0.1645 0.6522 0.6550 1.0
C C15 4 0.2124 0.6661 0.2321 1.0
C C16 4 0.2392 0.1124 0.9720 1.0
C C17 4 0.2698 0.6210 0.7816 1.0
C C18 4 0.2741 0.1178 0.6455 1.0
C C19 4 0.3178 0.6972 0.3583 1.0
C C20 4 0.3455 0.6970 0.8828 1.0
C C21 4 0.3517 0.0981 0.9624 1.0
C C22 4 0.3687 0.1008 0.7985 1.0
S S23 4 0.0550 0.0897 0.2985 1.0
N N24 4 0.0262 0.7140 0.9972 1.0
Cl Cl25 4 0.4775 0.6576 0.0433 1.0
]
|
[0.562,0.306,0.296,0.632,0.314,0.512,0.581,0.315,0.203,0.578,0.662,0.274,0.54,0.441,0.861,0.691,0.512,0.808,0.61,0.741,1.0,0.965,0.586,0.561,0.554,0.548,0.518,0.51,0.436,0.405,0.402,0.39,0.36,0.332,0.324,0.323,0.318,0.312,0.303,0.302]
|
COD
|
2012363
|
C22H19ClN5O6ReS
|
data_[Re8H152C176S8.0N40Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [21.1040]
_cell_length_b [14.4860]
_cell_length_c [18.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ReH19C22SN5ClO6]
_chemical_formula_sum '[Re8 H152 C176 S8.0 N40 Cl8 O48]'
_cell_volume [5192.0106]
_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
[
Re Re0 8 0.2352 0.0340 0.6199 1.0
H H1 8 0.0123 0.1687 0.9543 1.0
H H2 8 0.0155 0.0832 0.1391 1.0
H H3 8 0.0384 0.4335 0.1964 1.0
H H4 8 0.0413 0.5942 0.1847 1.0
H H5 8 0.0559 0.0448 0.9123 1.0
H H6 8 0.0674 0.7044 0.3659 0.847
H H7 8 0.0780 0.7230 0.1370 1.0
H H8 8 0.0793 0.2566 0.4004 1.0
H H9 8 0.0818 0.3258 0.8590 0.153
H H10 8 0.0883 0.2198 0.8778 0.153
H H11 8 0.1037 0.4023 0.0302 1.0
H H12 8 0.1058 0.4393 0.5159 1.0
H H13 8 0.1263 0.0865 0.1452 1.0
H H14 8 0.1267 0.2249 0.3142 1.0
H H15 8 0.1380 0.2502 0.9271 0.847
H H16 8 0.1397 0.3237 0.8673 0.847
H H17 8 0.1523 0.2856 0.9248 0.153
H H18 8 0.1661 0.1141 0.8426 0.153
H H19 8 0.2004 0.1156 0.8079 0.847
H H20 8 0.2144 0.1135 0.3484 1.0
H H21 8 0.2158 0.1449 0.8936 0.847
H H22 8 0.2162 0.1459 0.8062 0.153
H H23 8 0.2178 0.2188 0.8343 0.847
H H24 8 0.2312 0.1777 0.8912 0.153
H H25 8 0.2458 0.4578 0.5314 1.0
C C26 8 0.0105 0.0431 0.9086 1.0
C C27 8 0.0158 0.1167 0.5668 1.0
C C28 8 0.0318 0.0328 0.1215 1.0
C C29 8 0.0525 0.4597 0.1609 1.0
C C30 8 0.0541 0.4442 0.6539 1.0
C C31 8 0.0716 0.4049 0.1155 1.0
C C32 8 0.0753 0.4072 0.5999 1.0
C C33 8 0.0841 0.8862 0.0732 1.0
C C34 8 0.0914 0.4413 0.0612 1.0
C C35 8 0.0930 0.4644 0.5528 1.0
C C36 8 0.0984 0.0341 0.1256 1.0
C C37 8 0.1110 0.1892 0.5412 1.0
C C38 8 0.1132 0.2737 0.8744 1.0
C C39 8 0.1152 0.2131 0.4136 1.0
C C40 8 0.1405 0.1677 0.4851 1.0
C C41 8 0.1430 0.1940 0.3621 1.0
C C42 8 0.1708 0.4681 0.3690 1.0
C C43 8 0.1948 0.1638 0.8395 1.0
C C44 8 0.1952 0.1287 0.3825 1.0
C C45 8 0.2184 0.0859 0.4546 1.0
C C46 8 0.2359 0.4629 0.7857 1.0
C C47 8 0.2420 0.3564 0.3184 1.0
S S48 8 0.1034 0.1862 0.8073 0.847
S S49 8 0.1457 0.2550 0.8028 0.153
N N50 8 0.0706 0.3049 0.1235 1.0
N N51 8 0.0777 0.6888 0.0955 1.0
N N52 8 0.1039 0.2769 0.5480 1.0
N N53 8 0.1249 0.0386 0.6020 1.0
N N54 8 0.1917 0.1044 0.5056 1.0
Cl Cl55 8 0.2004 0.1067 0.0383 1.0
O O56 8 0.0534 0.2741 0.1724 1.0
O O57 8 0.0770 0.2309 0.7281 1.0
O O58 8 0.0870 0.2567 0.0807 1.0
O O59 8 0.1137 0.4675 0.3630 1.0
O O60 8 0.2222 0.4193 0.7311 1.0
O O61 8 0.2270 0.2930 0.2778 1.0
]
|
[0.552,0.232,0.234,0.466,0.692,0.455,0.14,0.397,0.277,0.326,0.232,0.366,0.58,0.352,0.515,0.297,0.431,0.179,0.434,0.381,1.0,0.92,0.67,0.633,0.6,0.563,0.539,0.532,0.529,0.491,0.49,0.488,0.459,0.452,0.449,0.415,0.378,0.362,0.359,0.352]
|
COD
|
2010983
|
C20H19NO5
|
data_[H76C80N4O20]
loop_
_atom_type_symbol
_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 [6.0200]
_cell_length_b [15.0289]
_cell_length_c [19.4082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20NO5]
_chemical_formula_sum '[H76 C80 N4 O20]'
_cell_volume [1709.8083]
_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 0.0463 0.6955 0.9160 1.0
H H1 4 0.0636 0.1206 0.4321 1.0
H H2 4 0.0761 0.5020 0.7164 1.0
H H3 4 0.1050 0.5354 0.4030 1.0
H H4 4 0.1153 0.5955 0.2238 1.0
H H5 4 0.1235 0.5515 0.9593 1.0
H H6 4 0.1403 0.0793 0.0059 1.0
H H7 4 0.1514 0.1186 0.2990 1.0
H H8 4 0.2020 0.0791 0.1873 1.0
H H9 4 0.2108 0.1096 0.7329 1.0
H H10 4 0.2614 0.1307 0.8564 1.0
H H11 4 0.2632 0.2246 0.8175 1.0
H H12 4 0.2771 0.5432 0.3512 1.0
H H13 4 0.3584 0.6871 0.3106 1.0
H H14 4 0.3939 0.0342 0.4208 1.0
H H15 4 0.4023 0.1716 0.5069 1.0
H H16 4 0.4232 0.0208 0.6641 1.0
H H17 4 0.4403 0.1811 0.0430 1.0
H H18 4 0.4441 0.0632 0.7740 1.0
C C19 4 0.0159 0.1190 0.2590 1.0
C C20 4 0.0592 0.0606 0.2004 1.0
C C21 4 0.0720 0.6708 0.5529 1.0
C C22 4 0.0795 0.1809 0.4470 1.0
C C23 4 0.0949 0.7415 0.0746 1.0
C C24 4 0.1252 0.1397 0.9910 1.0
C C25 4 0.1383 0.5689 0.3626 1.0
C C26 4 0.1541 0.6601 0.8994 1.0
C C27 4 0.2003 0.5748 0.9255 1.0
C C28 4 0.2200 0.7109 0.3247 1.0
C C29 4 0.2616 0.6949 0.8495 1.0
C C30 4 0.2789 0.2116 0.4911 1.0
C C31 4 0.2883 0.6238 0.5858 1.0
C C32 4 0.3015 0.2004 0.0127 1.0
C C33 4 0.3251 0.7289 0.1212 1.0
C C34 4 0.3480 0.1682 0.8297 1.0
C C35 4 0.3589 0.5239 0.9021 1.0
C C36 4 0.3649 0.1209 0.7628 1.0
C C37 4 0.4160 0.6409 0.8246 1.0
C C38 4 0.4676 0.5563 0.8517 1.0
N N39 4 0.4279 0.6873 0.6260 1.0
O O40 4 0.0317 0.7087 0.2659 1.0
O O41 4 0.1766 0.6605 0.3814 1.0
O O42 4 0.3380 0.5464 0.5812 1.0
O O43 4 0.4123 0.6619 0.1493 1.0
O O44 4 0.4915 0.1778 0.7266 1.0
]
|
[0.246,0.331,0.236,0.229,0.328,0.21,0.131,0.263,0.217,0.305,0.568,0.441,0.18,0.219,0.348,0.285,0.521,0.398,0.538,0.539,1.0,0.62,0.434,0.432,0.43,0.397,0.391,0.379,0.284,0.279,0.238,0.236,0.217,0.21,0.198,0.19,0.186,0.172,0.17,0.169]
|
COD
|
2236905
|
C18H18N4O4S2
|
data_[H144C144S16N32O32]
loop_
_atom_type_symbol
_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 [36.5590]
_cell_length_b [6.9044]
_cell_length_c [15.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C9S(NO)2]
_chemical_formula_sum '[H144 C144 S16 N32 O32]'
_cell_volume [3804.5752]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0152 0.0993 0.5429 0.5
H H1 8 0.0180 0.4362 0.0951 1.0
H H2 8 0.0205 0.0449 0.5989 0.5
H H3 8 0.0270 0.2450 0.3618 1.0
H H4 8 0.0276 0.2102 0.5326 0.5
H H5 8 0.0354 0.0827 0.8530 1.0
H H6 8 0.0382 0.1013 0.6446 0.5
H H7 8 0.0453 0.2667 0.5782 0.5
H H8 8 0.0506 0.2122 0.6342 0.5
H H9 8 0.0806 0.2714 0.8089 1.0
H H10 8 0.1104 0.4802 0.5969 1.0
H H11 8 0.1155 0.4690 0.0049 1.0
H H12 8 0.1182 0.1417 0.1250 1.0
H H13 8 0.1326 0.0632 0.8872 1.0
H H14 8 0.1785 0.4338 0.7171 1.0
H H15 8 0.1980 0.0550 0.3500 1.0
H H16 8 0.2014 0.4328 0.1019 1.0
H H17 8 0.2094 0.1210 0.0227 1.0
H H18 8 0.2195 0.0774 0.7327 1.0
H H19 8 0.2260 0.0623 0.5824 1.0
H H20 8 0.2482 0.3753 0.9182 1.0
C C21 8 0.0020 0.4962 0.3853 1.0
C C22 8 0.0039 0.3036 0.8830 1.0
C C23 8 0.0263 0.1822 0.5937 1.0
C C24 8 0.0285 0.3822 0.3596 1.0
C C25 8 0.0336 0.2199 0.8544 1.0
C C26 8 0.0576 0.4700 0.3305 1.0
C C27 8 0.0605 0.3310 0.8282 1.0
C C28 8 0.1189 0.2557 0.5295 1.0
C C29 8 0.1199 0.0559 0.0783 1.0
C C30 8 0.1249 0.1827 0.4492 1.0
C C31 8 0.1281 0.0140 0.9408 1.0
C C32 8 0.1862 0.3219 0.2935 1.0
C C33 8 0.1870 0.4358 0.2203 1.0
C C34 8 0.1984 0.1310 0.2993 1.0
C C35 8 0.2004 0.3556 0.1520 1.0
C C36 8 0.2113 0.0535 0.2296 1.0
C C37 8 0.2125 0.1637 0.1554 1.0
C C38 8 0.2261 0.0793 0.0788 1.0
S S39 8 0.0899 0.3291 0.2916 1.0
S S40 8 0.1693 0.4229 0.3803 1.0
N N41 8 0.1144 0.4438 0.5456 1.0
N N42 8 0.1168 0.1306 0.5952 1.0
N N43 8 0.1252 0.1406 0.0045 1.0
N N44 8 0.1277 0.3096 0.3774 1.0
O O45 8 0.0747 0.1386 0.2730 1.0
O O46 8 0.1027 0.4335 0.2249 1.0
O O47 8 0.1621 0.3758 0.8630 1.0
O O48 8 0.1924 0.3605 0.4633 1.0
]
|
[0.691,0.468,0.185,0.601,0.936,0.403,0.292,0.162,0.162,0.994,0.333,0.627,0.36,0.262,0.626,0.262,0.769,0.316,0.222,0.272,1.0,0.824,0.639,0.549,0.528,0.439,0.412,0.3,0.261,0.25,0.235,0.233,0.227,0.219,0.201,0.2,0.199,0.184,0.184,0.182]
|
COD
|
2230191
|
C13H14N2O2S
|
data_[H56C52S4N8O8]
loop_
_atom_type_symbol
_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 [8.2382]
_cell_length_b [19.1223]
_cell_length_c [9.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13S(NO)2]
_chemical_formula_sum '[H56 C52 S4 N8 O8]'
_cell_volume [1320.5127]
_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 0.0045 0.0704 0.9629 1.0
H H1 4 0.0147 0.2073 0.0514 1.0
H H2 4 0.0820 0.0590 0.3015 1.0
H H3 4 0.1048 0.7441 0.6126 1.0
H H4 4 0.1657 0.2353 0.8060 1.0
H H5 4 0.1709 0.6736 0.5719 1.0
H H6 4 0.2184 0.5712 0.2580 1.0
H H7 4 0.2986 0.6131 0.0752 1.0
H H8 4 0.3132 0.0900 0.5555 1.0
H H9 4 0.3902 0.1614 0.8000 1.0
H H10 4 0.3971 0.7201 0.4388 1.0
H H11 4 0.4429 0.7139 0.8655 1.0
H H12 4 0.4519 0.0638 0.9444 1.0
H H13 4 0.4761 0.2210 0.4490 1.0
C C14 4 0.0337 0.1597 0.8670 1.0
C C15 4 0.0413 0.6266 0.8995 1.0
C C16 4 0.0515 0.0762 0.3780 1.0
C C17 4 0.0658 0.6998 0.5599 1.0
C C18 4 0.1274 0.5836 0.1571 1.0
C C19 4 0.1408 0.1203 0.6419 1.0
C C20 4 0.1756 0.6083 0.0492 1.0
C C21 4 0.1903 0.0948 0.5302 1.0
C C22 4 0.2044 0.1944 0.8762 1.0
C C23 4 0.2370 0.0569 0.9728 1.0
C C24 4 0.2845 0.1411 0.8062 1.0
C C25 4 0.3480 0.2178 0.0389 1.0
C C26 4 0.4898 0.7461 0.9534 1.0
S S27 4 0.2920 0.5163 0.5845 1.0
N N28 4 0.0837 0.0913 0.9390 1.0
N N29 4 0.3436 0.0825 0.9156 1.0
O O30 4 0.0999 0.6530 0.7965 1.0
O O31 4 0.3346 0.2066 0.1579 1.0
]
|
[0.61,0.442,0.683,0.103,0.141,0.315,0.241,0.566,0.371,0.553,0.403,0.21,0.144,0.38,0.128,0.414,0.753,0.29,0.479,0.245,1.0,0.988,0.799,0.725,0.711,0.626,0.568,0.52,0.446,0.357,0.336,0.285,0.275,0.271,0.266,0.25,0.248,0.246,0.239,0.239]
|
COD
|
2014536
|
C17H15NO4
|
data_[H60C68N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5352]
_cell_length_b [10.6193]
_cell_length_c [14.7611]
_cell_angle_alpha [89.1400]
_cell_angle_beta [81.0970]
_cell_angle_gamma [75.7540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C17NO4]
_chemical_formula_sum '[H60 C68 N4 O16]'
_cell_volume [1430.8331]
_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 0.0154 0.7081 0.2089 1.0
H H1 2 0.0313 0.8285 0.5720 1.0
H H2 2 0.0374 0.4090 0.6022 1.0
H H3 2 0.0608 0.2592 0.6284 1.0
H H4 2 0.0826 0.2977 0.1110 1.0
H H5 2 0.1089 0.2567 0.8559 1.0
H H6 2 0.1103 0.9467 0.4496 1.0
H H7 2 0.1107 0.8772 0.9677 1.0
H H8 2 0.1946 0.3269 0.6210 1.0
H H9 2 0.2084 0.2574 0.3311 1.0
H H10 2 0.2129 0.5088 0.5332 1.0
H H11 2 0.2203 0.5676 0.7796 1.0
H H12 2 0.2229 0.0407 0.6728 1.0
H H13 2 0.2230 0.8545 0.1703 1.0
H H14 2 0.2502 0.1232 0.0257 1.0
H H15 2 0.2569 0.9801 0.2130 1.0
H H16 2 0.2943 0.0263 0.3559 1.0
H H17 2 0.3113 0.3821 0.2232 1.0
H H18 2 0.3115 0.6365 0.4238 1.0
H H19 2 0.3293 0.6609 0.7572 1.0
H H20 2 0.3340 0.5866 0.9501 1.0
H H21 2 0.3436 0.5393 0.6906 1.0
H H22 2 0.3642 0.8180 0.9766 1.0
H H23 2 0.3775 0.1396 0.9540 1.0
H H24 2 0.3856 0.6903 0.2672 1.0
H H25 2 0.4131 0.0960 0.6430 1.0
H H26 2 0.4503 0.6992 0.6194 1.0
H H27 2 0.4694 0.4860 0.1379 1.0
H H28 2 0.4719 0.1820 0.5036 1.0
H H29 2 0.4813 0.8458 0.9018 1.0
C C30 2 0.0133 0.3157 0.8490 1.0
C C31 2 0.0308 0.9632 0.8570 1.0
C C32 2 0.0630 0.0101 0.7701 1.0
C C33 2 0.0926 0.4846 0.0935 1.0
C C34 2 0.1067 0.3233 0.5955 1.0
C C35 2 0.1324 0.8264 0.5567 1.0
C C36 2 0.1348 0.3539 0.0781 1.0
C C37 2 0.1354 0.9103 0.9088 1.0
C C38 2 0.1660 0.5696 0.0462 1.0
C C39 2 0.1792 0.9451 0.1931 1.0
C C40 2 0.1798 0.8962 0.4838 1.0
C C41 2 0.2022 0.0087 0.7326 1.0
C C42 2 0.2025 0.3700 0.4428 1.0
C C43 2 0.2309 0.3342 0.3502 1.0
C C44 2 0.2326 0.4830 0.4702 1.0
C C45 2 0.2329 0.7529 0.6077 1.0
C C46 2 0.2595 0.3045 0.0112 1.0
C C47 2 0.2749 0.6075 0.7304 1.0
C C48 2 0.2830 0.9060 0.8719 1.0
C C49 2 0.2853 0.5271 0.9819 1.0
C C50 2 0.2912 0.4087 0.2860 1.0
C C51 2 0.2918 0.5584 0.4047 1.0
C C52 2 0.3166 0.9583 0.7842 1.0
C C53 2 0.3234 0.5234 0.3121 1.0
C C54 2 0.3285 0.8941 0.4591 1.0
C C55 2 0.3366 0.3900 0.9627 1.0
C C56 2 0.3716 0.9669 0.3791 1.0
C C57 2 0.3812 0.7495 0.5849 1.0
C C58 2 0.3926 0.6041 0.2472 1.0
C C59 2 0.4270 0.8201 0.5115 1.0
C C60 2 0.4633 0.3397 0.8922 1.0
C C61 2 0.4645 0.5693 0.1627 1.0
C C62 2 0.4676 0.9623 0.7472 1.0
C C63 2 0.4942 0.0399 0.6649 1.0
N N64 2 0.3006 0.1737 0.9951 1.0
N N65 2 0.3886 0.8500 0.9228 1.0
O O66 2 0.0245 0.4477 0.8467 1.0
O O67 2 0.0651 0.9483 0.2674 1.0
O O68 2 0.0950 0.6960 0.0750 1.0
O O69 2 0.1177 0.0231 0.1215 1.0
O O70 2 0.1463 0.2866 0.5008 1.0
O O71 2 0.1752 0.6872 0.6780 1.0
O O72 2 0.4266 0.0959 0.2164 1.0
O O73 2 0.4893 0.7787 0.1253 1.0
]
|
[0.343,0.589,0.32,0.231,0.257,0.282,0.322,0.613,0.56,0.321,0.481,0.823,0.406,0.509,0.253,0.195,0.602,0.323,0.827,0.472,1.0,0.957,0.841,0.796,0.795,0.74,0.558,0.544,0.523,0.455,0.449,0.446,0.419,0.407,0.383,0.38,0.375,0.372,0.368,0.365]
|
COD
|
2226727
|
C9H11NO3
|
data_[H264C216N24O72]
loop_
_atom_type_symbol
_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 [10.2601]
_cell_length_b [39.8630]
_cell_length_c [12.4120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9NO3]
_chemical_formula_sum '[H264 C216 N24 O72]'
_cell_volume [5076.4301]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0159 0.1865 0.6311 1.0
H H1 4 0.0213 0.5247 0.3493 1.0
H H2 4 0.0215 0.6805 0.6098 1.0
H H3 4 0.0351 0.5116 0.9089 1.0
H H4 4 0.0570 0.5722 0.2210 1.0
H H5 4 0.0590 0.5409 0.7220 1.0
H H6 4 0.0636 0.6842 0.2864 1.0
H H7 4 0.0676 0.1311 0.2339 1.0
H H8 4 0.1209 0.7129 0.0254 1.0
H H9 4 0.1219 0.7329 0.4372 1.0
H H10 4 0.1260 0.7378 0.7940 1.0
H H11 4 0.1281 0.1307 0.8723 1.0
H H12 4 0.1331 0.2178 0.9896 1.0
H H13 4 0.1388 0.5115 0.5131 1.0
H H14 4 0.1452 0.5281 0.0698 1.0
H H15 4 0.1528 0.1449 0.5296 1.0
H H16 4 0.1564 0.5368 0.2980 1.0
H H17 4 0.1661 0.5172 0.8416 1.0
H H18 4 0.1750 0.2301 0.6020 1.0
H H19 4 0.1874 0.6570 0.8078 1.0
H H20 4 0.1914 0.7205 0.1391 1.0
H H21 4 0.2050 0.5791 0.7967 1.0
H H22 4 0.2109 0.5977 0.3571 1.0
H H23 4 0.2120 0.6431 0.1059 1.0
H H24 4 0.2144 0.6628 0.4994 1.0
H H25 4 0.2152 0.0945 0.1342 1.0
H H26 4 0.2155 0.0186 0.7072 1.0
H H27 4 0.2166 0.0802 0.7070 1.0
H H28 4 0.2170 0.0385 0.8680 1.0
H H29 4 0.2243 0.0426 0.2375 1.0
H H30 4 0.2260 0.0734 0.3752 1.0
H H31 4 0.2376 0.1983 0.8361 1.0
H H32 4 0.2417 0.7168 0.6174 1.0
H H33 4 0.2570 0.7193 0.3892 1.0
H H34 4 0.2698 0.2325 0.0305 1.0
H H35 4 0.2720 0.5737 0.1460 1.0
H H36 4 0.2763 0.5280 0.4815 1.0
H H37 4 0.2780 0.5404 0.6456 1.0
H H38 4 0.2797 0.5898 0.9059 1.0
H H39 4 0.2800 0.5399 0.0169 1.0
H H40 4 0.2813 0.1461 0.3218 1.0
H H41 4 0.2864 0.0900 0.5952 1.0
H H42 4 0.2887 0.5885 0.4664 1.0
H H43 4 0.2916 0.0854 0.0248 1.0
H H44 4 0.2952 0.1633 0.0403 1.0
H H45 4 0.3169 0.1529 0.7414 1.0
H H46 4 0.3208 0.0305 0.5212 1.0
H H47 4 0.3284 0.2117 0.4455 1.0
H H48 4 0.3403 0.6129 0.6530 1.0
H H49 4 0.3482 0.0229 0.0691 1.0
H H50 4 0.3490 0.7398 0.7280 1.0
H H51 4 0.3513 0.5001 0.2284 1.0
H H52 4 0.3607 0.0321 0.2915 1.0
H H53 4 0.3676 0.6553 0.2881 1.0
H H54 4 0.3720 0.7099 0.5505 1.0
H H55 4 0.3760 0.2300 0.6880 1.0
H H56 4 0.3761 0.2160 0.8530 1.0
H H57 4 0.3802 0.2214 0.3271 1.0
H H58 4 0.4188 0.6157 0.0416 1.0
H H59 4 0.4280 0.0666 0.4470 1.0
H H60 4 0.4380 0.0448 0.9440 1.0
H H61 4 0.4438 0.1603 0.5462 1.0
H H62 4 0.4527 0.0138 0.5649 1.0
H H63 4 0.4740 0.6658 0.6608 1.0
H H64 4 0.4839 0.0209 0.1330 1.0
H H65 4 0.4874 0.1957 0.1112 1.0
C C66 4 0.0024 0.0700 0.9909 1.0
C C67 4 0.0041 0.1102 0.5635 1.0
C C68 4 0.0053 0.6637 0.8817 1.0
C C69 4 0.0088 0.0761 0.5282 1.0
C C70 4 0.0102 0.6049 0.5351 1.0
C C71 4 0.0207 0.1823 0.2450 1.0
C C72 4 0.0355 0.6589 0.5802 1.0
C C73 4 0.0476 0.1313 0.9097 1.0
C C74 4 0.0709 0.1407 0.5623 1.0
C C75 4 0.0780 0.5444 0.3374 1.0
C C76 4 0.0844 0.5280 0.8654 1.0
C C77 4 0.0939 0.1529 0.2560 1.0
C C78 4 0.0939 0.2429 0.3161 1.0
C C79 4 0.0954 0.2081 0.2890 1.0
C C80 4 0.1176 0.5586 0.9356 1.0
C C81 4 0.1180 0.6473 0.8475 1.0
C C82 4 0.1188 0.5592 0.4458 1.0
C C83 4 0.1425 0.6491 0.5189 1.0
C C84 4 0.1883 0.2381 0.9914 1.0
C C85 4 0.1895 0.5327 0.5126 1.0
C C86 4 0.1910 0.5473 0.0363 1.0
C C87 4 0.1931 0.5857 0.8728 1.0
C C88 4 0.2012 0.5914 0.4338 1.0
C C89 4 0.2061 0.7161 0.0617 1.0
C C90 4 0.2105 0.7396 0.4145 1.0
C C91 4 0.2124 0.1612 0.3051 1.0
C C92 4 0.2212 0.2487 0.8756 1.0
C C93 4 0.2823 0.6540 0.0707 1.0
C C94 4 0.2837 0.7448 0.0092 1.0
C C95 4 0.2881 0.2189 0.8212 1.0
C C96 4 0.3015 0.0822 0.6700 1.0
C C97 4 0.3015 0.2187 0.3722 1.0
C C98 4 0.3024 0.0917 0.1015 1.0
C C99 4 0.3049 0.0215 0.7362 1.0
C C100 4 0.3109 0.0510 0.2603 1.0
C C101 4 0.3217 0.7273 0.5889 1.0
C C102 4 0.3655 0.1544 0.0815 1.0
C C103 4 0.3759 0.0486 0.6717 1.0
C C104 4 0.3833 0.0653 0.1631 1.0
C C105 4 0.3856 0.1376 0.7559 1.0
C C106 4 0.3969 0.6388 0.0345 1.0
C C107 4 0.4041 0.0351 0.5589 1.0
C C108 4 0.4047 0.6935 0.9940 1.0
C C109 4 0.4088 0.7282 0.9661 1.0
C C110 4 0.4238 0.6155 0.6855 1.0
C C111 4 0.4259 0.0360 0.0914 1.0
C C112 4 0.4475 0.6501 0.3233 1.0
C C113 4 0.4721 0.1724 0.1208 1.0
C C114 4 0.4733 0.6634 0.9860 1.0
C C115 4 0.4933 0.1187 0.1709 1.0
C C116 4 0.4947 0.5563 0.7701 1.0
C C117 4 0.4954 0.5843 0.2963 1.0
C C118 4 0.4958 0.5907 0.7379 1.0
C C119 4 0.4982 0.6447 0.6899 1.0
N N120 4 0.1100 0.6154 0.8812 1.0
N N121 4 0.1252 0.6166 0.4924 1.0
N N122 4 0.2111 0.1943 0.3242 1.0
N N123 4 0.2901 0.6868 0.0466 1.0
N N124 4 0.3799 0.1224 0.1123 1.0
N N125 4 0.3888 0.1050 0.7280 1.0
O O126 4 0.0079 0.2360 0.7992 1.0
O O127 4 0.0092 0.5372 0.7738 1.0
O O128 4 0.0101 0.5686 0.2744 1.0
O O129 4 0.0901 0.0504 0.9667 1.0
O O130 4 0.0944 0.0615 0.4769 1.0
O O131 4 0.1219 0.2360 0.5469 1.0
O O132 4 0.1977 0.5747 0.1104 1.0
O O133 4 0.2023 0.7364 0.8299 1.0
O O134 4 0.2034 0.5454 0.6202 1.0
O O135 4 0.2958 0.0770 0.3393 1.0
O O136 4 0.2984 0.0303 0.8470 1.0
O O137 4 0.2999 0.2230 0.7080 1.0
O O138 4 0.3973 0.7398 0.6759 1.0
O O139 4 0.4076 0.5706 0.2447 1.0
O O140 4 0.4099 0.5349 0.7548 1.0
O O141 4 0.4780 0.0583 0.4977 1.0
O O142 4 0.4923 0.0475 0.9983 1.0
O O143 4 0.4930 0.7438 0.9165 1.0
]
|
[0.852,0.486,0.308,0.853,0.198,0.199,0.261,0.216,0.316,0.198,0.535,0.2,0.337,0.269,0.134,0.704,0.323,0.376,0.503,0.609,1.0,0.669,0.502,0.494,0.4,0.374,0.36,0.355,0.285,0.272,0.252,0.244,0.235,0.225,0.217,0.213,0.206,0.202,0.202,0.195]
|
COD
|
1542899
|
C23H18ClN5O4S
|
data_[H36C46S2N10Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1828]
_cell_length_b [12.1541]
_cell_length_c [12.3654]
_cell_angle_alpha [114.4740]
_cell_angle_beta [93.6810]
_cell_angle_gamma [96.9490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C23SN5ClO4]
_chemical_formula_sum '[H36 C46 S2 N10 Cl2 O8]'
_cell_volume [1102.1443]
_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 0.0057 0.4410 0.8424 1.0
H H1 2 0.0854 0.1624 0.9113 1.0
H H2 2 0.0939 0.1466 0.4537 1.0
H H3 2 0.1287 0.7191 0.0484 1.0
H H4 2 0.1299 0.5171 0.7933 1.0
H H5 2 0.1816 0.9604 0.3422 1.0
H H6 2 0.1865 0.3031 0.7717 1.0
H H7 2 0.2066 0.5643 0.5181 1.0
H H8 2 0.2500 0.1454 0.1848 1.0
H H9 2 0.2811 0.7514 0.6844 1.0
H H10 2 0.3019 0.1421 0.7592 1.0
H H11 2 0.3138 0.3926 0.5109 1.0
H H12 2 0.3285 0.6324 0.9753 1.0
H H13 2 0.3893 0.9571 0.6477 1.0
H H14 2 0.4086 0.6607 0.1083 1.0
H H15 2 0.4630 0.0278 0.1399 1.0
H H16 2 0.4648 0.7689 0.8467 1.0
H H17 2 0.4946 0.4071 0.6730 1.0
C C18 2 0.0253 0.4584 0.7724 1.0
C C19 2 0.0266 0.8760 0.0998 1.0
C C20 2 0.0394 0.3401 0.6647 1.0
C C21 2 0.0633 0.0013 0.1405 1.0
C C22 2 0.1532 0.8054 0.0750 1.0
C C23 2 0.1532 0.1081 0.4930 1.0
C C24 2 0.1887 0.1623 0.6180 1.0
C C25 2 0.2052 0.9980 0.4271 1.0
C C26 2 0.2256 0.0589 0.1563 1.0
C C27 2 0.2358 0.4343 0.1325 1.0
C C28 2 0.2772 0.1049 0.6744 1.0
C C29 2 0.2809 0.5708 0.5835 1.0
C C30 2 0.2918 0.9430 0.4852 1.0
C C31 2 0.3156 0.8630 0.0899 1.0
C C32 2 0.3251 0.6818 0.6822 1.0
C C33 2 0.3291 0.9957 0.6090 1.0
C C34 2 0.3442 0.4687 0.5794 1.0
C C35 2 0.3516 0.9892 0.1302 1.0
C C36 2 0.4204 0.3698 0.0115 1.0
C C37 2 0.4265 0.6752 0.0365 1.0
C C38 2 0.4338 0.6925 0.7787 1.0
C C39 2 0.4518 0.4771 0.6750 1.0
C C40 2 0.4957 0.5895 0.7734 1.0
S S41 2 0.1450 0.4763 0.2642 1.0
N N42 2 0.1414 0.2731 0.6938 1.0
N N43 2 0.1738 0.4238 0.0273 1.0
N N44 2 0.2936 0.3830 0.9500 1.0
N N45 2 0.3480 0.8274 0.4160 1.0
N N46 2 0.3914 0.4017 0.1280 1.0
Cl Cl47 2 0.0945 0.9106 0.8257 1.0
O O48 2 0.0307 0.6873 0.4351 1.0
O O49 2 0.3081 0.7772 0.3063 1.0
O O50 2 0.4339 0.7852 0.4697 1.0
O O51 2 0.4518 0.8039 0.0667 1.0
]
|
[0.318,0.215,0.241,0.327,0.311,0.227,0.249,0.234,0.366,0.414,0.631,0.357,0.275,0.491,0.16,0.643,0.526,0.291,0.247,0.276,1.0,0.631,0.571,0.439,0.338,0.325,0.208,0.206,0.2,0.199,0.197,0.189,0.188,0.181,0.162,0.156,0.154,0.15,0.15,0.149]
|
COD
|
2229487
|
C14H22Cl4N4Zn
|
data_[Zn2H44C28N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7056]
_cell_length_b [8.2159]
_cell_length_c [16.0972]
_cell_angle_alpha [77.4220]
_cell_angle_beta [79.8040]
_cell_angle_gamma [75.9830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH22C14(NCl)4]
_chemical_formula_sum '[Zn2 H44 C28 N8 Cl8]'
_cell_volume [956.6687]
_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 0.4925 0.3042 0.7507 1.0
H H1 2 0.0133 0.2852 0.8116 1.0
H H2 2 0.0269 0.9247 0.6315 1.0
H H3 2 0.0616 0.2037 0.5475 1.0
H H4 2 0.0625 0.6947 0.8252 1.0
H H5 2 0.0707 0.4358 0.4378 1.0
H H6 2 0.0967 0.1394 0.1868 1.0
H H7 2 0.1316 0.3219 0.1902 1.0
H H8 2 0.1684 0.8388 0.8943 1.0
H H9 2 0.1783 0.3455 0.9029 1.0
H H10 2 0.1832 0.0006 0.6528 1.0
H H11 2 0.1952 0.7989 0.6733 1.0
H H12 2 0.2268 0.8339 0.1328 1.0
H H13 2 0.2598 0.4057 0.3155 1.0
H H14 2 0.2679 0.4643 0.0070 1.0
H H15 2 0.3199 0.8984 0.9915 1.0
H H16 2 0.3255 0.6970 0.4825 1.0
H H17 2 0.3391 0.6379 0.5830 1.0
H H18 2 0.3570 0.3413 0.0869 1.0
H H19 2 0.3693 0.2723 -0.0000 1.0
H H20 2 0.4353 0.9137 0.3935 1.0
H H21 2 0.4373 0.1555 0.2895 1.0
H H22 2 0.4894 0.7281 0.5215 1.0
C C23 2 0.0208 0.7402 0.1281 1.0
C C24 2 0.0276 0.2584 0.0165 1.0
C C25 2 0.0678 0.2618 0.1632 1.0
C C26 2 0.0768 0.2956 0.9258 1.0
C C27 2 0.1278 0.8141 0.9540 1.0
C C28 2 0.1398 0.1913 0.4955 1.0
C C29 2 0.1458 0.3283 0.4305 1.0
C C30 2 0.1568 0.9051 0.6334 1.0
C C31 2 0.2180 0.8479 0.0118 1.0
C C32 2 0.2516 0.0290 0.4850 1.0
C C33 2 0.2935 0.3466 0.0384 1.0
C C34 2 0.3609 0.7249 0.5324 1.0
C C35 2 0.3618 0.0198 0.4043 1.0
C C36 2 0.3619 0.1628 0.3426 1.0
N N37 2 0.1240 0.2898 0.0704 1.0
N N38 2 0.1657 0.8113 0.0969 1.0
N N39 2 0.2544 0.8919 0.5474 1.0
N N40 2 0.2565 0.3146 0.3559 1.0
Cl Cl41 2 0.2152 0.7210 0.3158 1.0
Cl Cl42 2 0.2789 0.3263 0.6684 1.0
Cl Cl43 2 0.4464 0.5404 0.8104 1.0
Cl Cl44 2 0.4900 0.9392 0.1477 1.0
]
|
[0.329,0.614,0.252,0.349,0.344,0.31,0.534,0.359,0.282,0.389,0.492,0.657,0.638,0.195,0.549,0.506,0.171,0.496,0.208,0.585,1.0,0.857,0.816,0.778,0.749,0.74,0.733,0.731,0.711,0.689,0.685,0.671,0.658,0.638,0.615,0.597,0.588,0.586,0.583,0.58]
|
COD
|
2228011
|
C44H60Si
|
data_[Si2H120C88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [17.3940]
_cell_length_b [17.3940]
_cell_length_c [6.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Si(H15C11)4]
_chemical_formula_sum '[Si2 H120 C88]'
_cell_volume [1924.6192]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0219 0.1700 0.8337 1.0
H H2 8 0.0225 0.3789 0.3251 1.0
H H3 8 0.0356 0.7237 0.6971 1.0
H H4 8 0.0368 0.9283 0.3002 1.0
H H5 8 0.0431 0.1007 0.2212 1.0
H H6 8 0.0501 0.5780 0.8231 1.0
H H7 8 0.0652 0.4035 0.5314 1.0
H H8 8 0.0729 0.2477 0.3604 1.0
H H9 8 0.0936 0.3180 0.0360 1.0
H H10 8 0.1116 0.6498 0.5259 1.0
H H11 8 0.1160 0.2711 0.5673 1.0
H H12 8 0.1279 0.8307 0.3019 1.0
H H13 8 0.1615 0.2330 0.3818 1.0
H H14 8 0.1826 0.3050 0.0523 1.0
H H15 8 0.1865 0.7245 0.1624 1.0
C C16 8 0.0082 0.9134 0.1758 1.0
C C17 8 0.0202 0.8089 0.9032 1.0
C C18 8 0.0457 0.8430 0.0848 1.0
C C19 8 0.0551 0.7446 0.8207 1.0
C C20 8 0.0693 0.3997 0.3813 1.0
C C21 8 0.1085 0.8095 0.1786 1.0
C C22 8 0.1178 0.7098 0.9140 1.0
C C23 8 0.1202 0.2673 0.4172 1.0
C C24 8 0.1364 0.3471 0.3243 1.0
C C25 8 0.1410 0.3389 0.0881 1.0
C C26 8 0.1437 0.7449 0.0944 1.0
]
|
[0.23,0.388,0.337,0.08,0.506,0.392,0.2,0.281,0.325,0.392,0.598,0.674,0.2,0.756,0.895,0.748,0.902,0.227,0.67,0.237,1.0,0.933,0.693,0.625,0.492,0.408,0.374,0.314,0.229,0.178,0.173,0.152,0.15,0.14,0.139,0.136,0.131,0.119,0.113,0.111]
|
COD
|
2215231
|
C14H18Li2O8
|
data_[Li16H144C112O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.4452]
_cell_length_b [10.0151]
_cell_length_c [32.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [LiH9C7O4]
_chemical_formula_sum '[Li16 H144 C112 O64]'
_cell_volume [3080.5685]
_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
[
Li Li0 8 0.0000 0.0000 0.0000 1.0
Li Li1 8 0.0000 0.0000 0.5000 1.0
H H2 32 0.0388 0.1340 0.2172 1.0
H H3 32 0.1041 0.1715 0.3256 1.0
H H4 32 0.1050 0.2045 0.0332 1.0
H H5 32 0.1186 0.0360 0.8593 1.0
H H6 16 0.0000 0.0000 0.2954 1.0
C C7 32 0.0439 0.0607 0.4204 1.0
C C8 32 0.0655 0.1064 0.3436 1.0
C C9 32 0.0836 0.1326 0.3851 1.0
C C10 16 0.0000 0.0000 0.3245 1.0
O O11 32 0.0819 0.1035 0.4561 1.0
O O12 32 0.1247 0.1238 0.0278 1.0
]
|
[0.606,0.492,0.507,0.951,0.667,0.441,0.606,0.425,0.568,0.703,0.651,0.666,0.242,0.754,0.909,0.849,0.836,0.766,0.805,0.754,1.0,0.52,0.518,0.444,0.417,0.377,0.232,0.221,0.185,0.175,0.167,0.143,0.134,0.116,0.099,0.099,0.077,0.074,0.064,0.059]
|
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