2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol, 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
Eriksson, Johan; Eriksson, Lars; Acta Crystallographica Section C 57 (2001) 1308–1312; doi:10.1107/S0108270101012112

data_2012342
_publ_section_title
;
 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol,
 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and
 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1107/S0108270101012112
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H12 Br4 O2'
_chemical_formula_sum            'C15 H12 Br4 O2'
_chemical_formula_weight         543.89
_chemical_name_common            'Tetrabromo bisphenol A'
_chemical_name_systematic
;
3,3',5,5'-Tetrabromo-4,4'-dihydroxy-diphenyl-dimethyl-methane
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0038(16)
_cell_length_b                   12.0038(16)
_cell_length_c                   11.618(3)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1674.1(5)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Stoe IPDS area-detector'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .171
_diffrn_reflns_av_sigmaI/netI    .123
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_T_max  .302
_exptl_absorpt_correction_T_min  .236
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .42
_refine_diff_density_min         -.39
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      .807
_refine_ls_R_factor_all          .105
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .060
_reflns_number_gt                915
_reflns_number_total             1625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1139.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     'P 41n 2abw'
_cod_database_code               2012342
_cod_database_fobs_code          2012342