2,2'-Dibromobiphenyl
MacNeil, Dean D.; Decken, Andreas; Acta Crystallographica Section C 55 (1999) 628–630; doi:10.1107/S0108270198015339

data_2008378
_publ_section_title
;
 2,2'-Dibromobiphenyl
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              628
_journal_page_last               630
_journal_paper_doi               10.1107/S0108270198015339
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H8 Br2'
_chemical_formula_sum            'C12 H8 Br2'
_chemical_formula_weight         312.00
_chemical_name_systematic        '  2,2'-Dibromobiphenyl'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'generated by XCIF and hand edited'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0723(9)
_cell_length_b                   7.462(2)
_cell_length_c                   21.4890(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      39.4
_cell_measurement_theta_min      35
_cell_volume                     2256.5(6)
_computing_cell_refinement       'AFC Diffractometer Control Software'
_computing_data_collection
' AFC Diffractometer Control Software (Molecular Structure Corporation, 1994a)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1838
_diffrn_reflns_theta_max         63.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.751
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.476
_refine_ls_extinction_coef       0.00125(7)
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1837
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.035P)^2^+2.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                835
_reflns_number_total             1838
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ln1062.cif
_cod_data_source_block           DEC1a
_cod_original_cell_volume        2256.5(5)
_cod_database_code               2008378