3,3',5,5'-Tetrabromo-4,4'-dihydroxybiphenyl
Lehmler, H.-J.; Parkin, S.; Acta Crystallographica Section E 61 (2005) o2828–o2830; doi:10.1107/S160053680502458X

data_2206619
_publ_section_title
;
 3,3',5,5'-Tetrabromo-4,4'-dihydroxybiphenyl
;
_journal_coeditor_code           AT6026
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2828
_journal_page_last               o2830
_journal_paper_doi               10.1107/S160053680502458X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H6 Br4 O2'
_chemical_formula_moiety         'C12 H6 Br4 O2'
_chemical_formula_sum            'C12 H6 Br4 O2'
_chemical_formula_weight         501.77
_chemical_name_common
;
3,3',5,5'-Tetrabromo-4,4'-dihydroxybiphenyl
;
_chemical_name_systematic
;
3,3',5,5'-Tetrabromo-4,4'-dihydroxybiphenyl
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.4583(9)
_cell_length_b                   3.8928(2)
_cell_length_c                   7.5495(3)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     654.25(5)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 90\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3668
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.291
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flattened rod'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details 'Flack (1983), with 554 Freidel pairs'
_refine_ls_abs_structure_Flack   0.055(17)
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0142P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1341
_reflns_number_total             1403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6026.cif
_cod_data_source_block           I
_cod_original_cell_volume        654.26(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2206619
_cod_database_fobs_code          2206619