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20_fer_tobacco.cif
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20_fer_tobacco.cif
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data_20_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 37.050342
_cell_length_b 37.050342
_cell_length_c 37.050342
_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 0.015215 0.907828 0.000296
C2 C 0.981558 0.922133 0.000269
C3 C 0.977887 0.959218 0.000053
C4 C 0.006281 0.983401 0.000107
C5 C 0.039020 0.966586 0.000188
C6 C 0.042718 0.930851 0.000242
C7 C 0.002772 0.021025 0.000053
C8 C 0.948144 0.963860 0.999702
Cl9 Cl 0.944419 0.891796 0.000539
H10 H 0.070194 0.920487 0.000296
F11 F 0.071463 0.982402 0.000377
C12 C 0.970600 0.038677 0.000566
C13 C 0.966416 0.074277 0.000404
X14 C 0.994459 0.096436 0.999864
C15 C 0.026983 0.081025 0.999513
C16 C 0.030761 0.044993 0.999567
H17 H 0.938967 0.084723 0.000754
H18 H 0.944662 0.026397 0.001267
H19 H 0.058777 0.037759 0.999108
H20 H 0.051166 0.097705 0.999108
N21 N 0.917537 0.968421 0.997732
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03657 . A
X1 C6 0.03587 . A
C2 C3 0.03727 . A
C2 Cl9 0.04796 . A
C3 C4 0.03730 . A
C3 C8 0.03011 . A
C4 C5 0.03680 . A
C4 C7 0.03779 . A
C5 C6 0.03593 . A
C5 F11 0.03609 . A
C6 H10 0.02937 . A
C7 C12 0.03670 . A
C7 C16 0.03685 . A
C8 N21 0.03101 . A
C12 C13 0.03585 . A
C12 H18 0.02871 . A
C13 X14 0.03575 . A
C13 H17 0.02937 . A
X14 C15 0.03599 . A
C15 C16 0.03623 . A
C15 H20 0.02938 . A
C16 H19 0.02894 . A