data_2100348_molecule_0
loop_
_publ_author_name
'Budzianowski, Armand'
'Katrusiak, Andrzej'
_publ_section_title              ' Crystalline benzene I revisited'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              94
_journal_page_last               101
_journal_volume                  62
_journal_year                    2006
_[local]_cod_src_chemical_formula_sum 'C6 H6'
_[local]_cod_src_chemical_name_common benzene
_[local]_cod_src_chemical_name_systematic
;
 benzene
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.287(6)
_cell_length_b                   9.20(2)
_cell_length_c                   6.688(9)
_cell_measurement_temperature    296(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_[local]_cod_src_refine_ls_R_factor_all 0.2023
_[local]_cod_src_refine_ls_R_factor_gt 0.0530
_[local]_cod_src_refine_ls_wR_factor_gt 0.1097
_[local]_cod_src_refine_ls_wR_factor_ref 0.1355
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C6 H6'
_cod_data_source_file            cif_molecule_095.inp
_cod_data_source_block           2100348
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 61
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_calc_flag
C1 C 0.946300 0.142500 0.009700 0.037(2) 1 d
H1 H 0.915000 0.246000 0.034000 0.044 1 d
C1_5_644 C 1.053700 -0.142500 -0.009700 0.037(2) 1 d
C2_1_655 C 1.084000 0.092400 0.137300 0.040(2) 1 d
C2_5_544 C 0.916000 -0.092400 -0.137300 0.040(2) 1 d
C3_1_645 C 1.134300 -0.052100 0.123500 0.044(2) 1 d
C3_5_554 C 0.865700 0.052100 -0.123500 0.044(2) 1 d
H1_5_644 H 1.085000 -0.246000 -0.034000 0.044 1 d
H2_1_655 H 1.140000 0.156000 0.219000 0.048 1 d
H2_5_544 H 0.860000 -0.156000 -0.219000 0.048 1 d
H3_1_645 H 1.220000 -0.080000 0.204000 0.052 1 d
H3_5_554 H 0.780000 0.080000 -0.204000 0.052 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
C1 C1 1_555 1 x,y,z 555 0 0 0 8 1
H1 H1 1_555 1 x,y,z 555 0 0 0 8 1
C1_5_644 C1 5_644 5 -x,-y,-z 644 1 -1 -1 8 1
C2_1_655 C2 1_655 1 x,y,z 655 1 0 0 8 1
C2_5_544 C2 5_544 5 -x,-y,-z 544 0 -1 -1 8 1
C3_1_645 C3 1_645 1 x,y,z 645 1 -1 0 8 1
C3_5_554 C3 5_554 5 -x,-y,-z 554 0 0 -1 8 1
H1_5_644 H1 5_644 5 -x,-y,-z 644 1 -1 -1 8 1
H2_1_655 H2 1_655 1 x,y,z 655 1 0 0 8 1
H2_5_544 H2 5_544 5 -x,-y,-z 544 0 -1 -1 8 1
H3_1_645 H3 1_645 1 x,y,z 645 1 -1 0 8 1
H3_5_554 H3 5_554 5 -x,-y,-z 554 0 0 -1 8 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_valence
C1 C2_1_655 1.39555 1.5
C1 C3_5_554 1.35287 1.5
C1 H1 0.99253 1
C2_1_655 C3_1_645 1.38209 1.5
C2_1_655 H2_1_655 0.89858 1
C3_1_645 C1_5_644 1.35287 1.5
C3_1_645 H3_1_645 0.86356 1
C1_5_644 C2_5_544 1.39555 1.5
C1_5_644 H1_5_644 0.99253 1
C2_5_544 H2_5_544 0.89858 1
C2_5_544 C3_5_554 1.38209 1.5
C3_5_554 H3_5_554 0.86356 1
