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63_fer_tobacco.cif
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63_fer_tobacco.cif
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data_63_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 0.031802 0.956768 0.995949
C2 C 0.004309 0.971548 0.997087
C3 C 0.005471 0.002991 0.998180
C4 C 0.030128 0.022071 0.998528
C5 C 0.056993 0.005943 0.998458
C6 C 0.057807 0.974337 0.997436
C7 C 0.026782 0.053700 0.999295
O8 O 0.978002 0.011358 0.999063
C9 C 0.972680 0.951911 0.998203
H10 H 0.080117 0.962601 0.997134
H11 H 0.078932 0.018446 0.999179
C12 C 0.939517 0.964297 0.007034
H13 H 0.939099 0.975173 0.029971
H14 H 0.930802 0.980960 0.989860
H15 H 0.922738 0.945241 0.007197
H16 H 0.975887 0.932599 0.014401
H17 H 0.968822 0.942011 0.975172
C18 C 0.017719 0.081657 0.999388
C19 C 0.007121 0.113612 0.999435
H20 H 0.978630 0.987049 0.999551
X21 C 0.996640 0.145729 0.999481
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03123 . A
X1 C6 0.03142 . A
C2 C3 0.03148 . A
C2 C9 0.03725 . A
C3 C4 0.03118 . A
C3 O8 0.02873 . A
C4 C5 0.03133 . A
C4 C7 0.03181 . A
C5 C6 0.03163 . A
C5 H11 0.02526 . A
C6 H10 0.02521 . A
C7 C18 0.02939 . A
O8 H20 0.02432 . A
C9 C12 0.03649 . A
C9 H16 0.02541 . A
C9 H17 0.02536 . A
C12 H13 0.02539 . A
C12 H14 0.02547 . A
C12 H15 0.02539 . A
C18 C19 0.03367 . A
C19 X21 0.03378 . A