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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'
_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
_chemical_formula_sum 'C6 H6'
_cod_data_source_file cif_molecule_044.inp
_cod_data_source_block 2100348
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P 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
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_calc_flag
C1 C 0.9463 0.1425 0.0097 0.037(2) 1 d
H1 H 0.9150 0.2460 0.0340 0.044 1 d
C1_5_644 C 1.0537 -0.1425 -0.0097 0.037(2) 1 d
C2_1_655 C 1.0840 0.0924 0.1373 0.040(2) 1 d
C2_5_544 C 0.9160 -0.0924 -0.1373 0.040(2) 1 d
C3_1_645 C 1.1343 -0.0521 0.1235 0.044(2) 1 d
C3_5_554 C 0.8657 0.0521 -0.1235 0.044(2) 1 d
H1_5_644 H 1.0850 -0.2460 -0.0340 0.044 1 d
H2_1_655 H 1.1400 0.1560 0.2190 0.048 1 d
H2_5_544 H 0.8600 -0.1560 -0.2190 0.048 1 d
H3_1_645 H 1.2200 -0.0800 0.2040 0.052 1 d
H3_5_554 H 0.7800 0.0800 -0.2040 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
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