Crystal structure of 4,4'-dibromo-2',5'-dimethoxy-[1,1'-biphenyl]-2,5-dione (BrHBQBr)
Meany, Joseph E.; Kelley, Steven P.; Metzger, Robert M.; Rogers, Robin D.; Woski, Stephen A.; Acta Crystallographica Section E 71 (2015) 1454–1456; doi:10.1107/S2056989015020472

data_2241291
_publ_section_title
;
 Crystal structure of
 4,4'-dibromo-2',5'-dimethoxy-[1,1'-biphenyl]-2,5-dione (BrHBQBr)
;
_journal_coeditor_code           HB7514
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1454
_journal_page_last               1456
_journal_paper_doi               10.1107/S2056989015020472
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H10 Br2 O4'
_chemical_formula_moiety         'C14 H10 Br2 O4'
_chemical_formula_sum            'C14 H10 Br2 O4'
_chemical_formula_weight         402.04
_chemical_name_systematic
;
4,4'-Dibromo-2',5'-dimethoxy-[1,1'-biphenyl]-2,5-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.989(3)
_cell_angle_beta                 97.098(3)
_cell_angle_gamma                101.909(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0909(6)
_cell_length_b                   9.2120(8)
_cell_length_c                   10.7056(10)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.96
_cell_volume                     678.35(10)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.606
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    5.984
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>AXScale</i>; Bruker, 2010)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0427
_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^)+(0.1053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2180
_reflns_number_total             2714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7514sup1.cif
_cod_data_source_block           I
_cod_database_code               2241291
_cod_database_fobs_code          2241291
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.715
_shelx_hkl_checksum              1590
_shelx_res_checksum              91938