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62_fer_tobacco.cif
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62_fer_tobacco.cif
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data_62_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 43.029993
_cell_length_b 43.029993
_cell_length_c 43.029993
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
X1 C 0.033344 0.941480 0.001934
C2 C 0.004178 0.950915 0.009440
C3 C 0.996555 0.981382 0.009789
C4 C 0.017843 0.003042 0.002352
C5 C 0.046451 0.993723 0.994614
C6 C 0.053934 0.963674 0.994428
C7 C 0.011591 0.033137 0.002794
C8 C 0.943918 0.992677 0.994916
Br9 Br 0.971643 0.922981 0.020526
H10 H 0.077685 0.957771 0.988176
H11 H 0.064252 0.010664 0.988618
C12 C 0.005828 0.061118 0.002562
C13 C 0.999274 0.092770 0.002120
X14 C 0.992558 0.124376 0.001539
H15 H 0.922491 0.001322 0.005513
H16 H 0.939549 0.969763 0.984853
H17 H 0.951540 0.008782 0.976835
O18 O 0.967366 0.990423 0.018992
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03156 . A
X1 C6 0.03119 . A
C2 C3 0.03141 . A
C2 Br9 0.04429 . A
C3 C4 0.03127 . A
C3 O18 0.03191 . A
C4 C5 0.03107 . A
C4 C7 0.03074 . A
C5 C6 0.03097 . A
C5 H11 0.02530 . A
C6 H10 0.02526 . A
C7 C12 0.02857 . A
C8 H15 0.02542 . A
C8 H16 0.02540 . A
C8 H17 0.02538 . A
C8 O18 0.03368 . A
C12 C13 0.03233 . A
C13 X14 0.03232 . A