Crystal structure of 5,5'-dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol
Obata, Rika; Ohba, Shigeru; Einaga, Yasuaki; Nishiyama, Shigeru; Acta Crystallographica Section E 71 (2015) o278–o279; doi:10.1107/S2056989015006313

data_2240542
_publ_section_title
;
 Crystal structure of
 5,5'-dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol
;
_journal_coeditor_code           SU5104
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o278
_journal_page_last               o279
_journal_paper_doi               10.1107/S2056989015006313
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H28 Br2 O2'
_chemical_formula_moiety         'C22 H28 Br2 O2'
_chemical_formula_sum            'C22 H28 Br2 O2'
_chemical_formula_weight         484.24
_chemical_name_systematic
;
5,5'-Dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3680(5)
_cell_length_b                   22.4243(14)
_cell_length_c                   6.6148(4)
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.91
_cell_volume                     1092.91(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9406
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.305
_diffrn_reflns_theta_min         2.910
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.7733
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 621 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.034(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1615
_reflns_number_total             1966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5104sup1.cif
_cod_data_source_block           I
_cod_database_code               2240542
_cod_database_fobs_code          2240542
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.707
_shelx_hkl_checksum              71305
_shelx_res_checksum              89200
_shelxl_version_number           2.014