3,3'-Dibromo-5,5'-di-<i>tert</i>-butyl-2,2'-dimethoxybiphenyl
Polson, Matthew I. J.; Steel, Peter J.; Acta Crystallographica Section E 64 (2008) o532–o532; doi:10.1107/S1600536808002420

data_2217623
_publ_section_title
;
 3,3'-Dibromo-5,5'-di-<i>tert</i>-butyl-2,2'-dimethoxybiphenyl
;
_journal_coeditor_code           PV2045
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o532
_journal_page_last               o532
_journal_paper_doi               10.1107/S1600536808002420
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H28 Br2 O2'
_chemical_formula_moiety         'C22 H28 Br2 O2'
_chemical_formula_sum            'C22 H28 Br2 O2'
_chemical_formula_weight         484.27
_chemical_name_systematic
;
3,3'-Dibromo-5,5'-di-tert-butyl-2,2'-dimethoxybiphenyl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.104(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.661(2)
_cell_length_b                   13.408(2)
_cell_length_c                   22.489(3)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.8
_cell_volume                     4395.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Version 1.08; Farrugia, 1997) and Mercury
(Version 1.4; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'pubCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.927
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2784
_reflns_number_total             3918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        4395.8(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217623
_cod_database_fobs_code          2217623