1,5-Dibromo-2,4-bis[(2-bromophenyl)ethynyl]benzene
Westmoreland, Ian; Miyagi, Lowell; Que, Emily L.; Acta Crystallographica Section E 61 (2005) o2894–o2895; doi:10.1107/S1600536805025237

data_2206805
_publ_section_title
;
 1,5-Dibromo-2,4-bis[(2-bromophenyl)ethynyl]benzene
;
_journal_coeditor_code           TK6251
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2894
_journal_page_last               o2895
_journal_paper_doi               10.1107/S1600536805025237
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H10 Br4'
_chemical_formula_moiety         'C22 H10 Br4'
_chemical_formula_sum            'C22 H10 Br4'
_chemical_formula_weight         593.94
_chemical_name_systematic
;
1,5-Dibromo-2,4-bis[(2-bromophenyl)ethynyl]benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.4810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0580(7)
_cell_length_b                   8.8663(6)
_cell_length_c                   21.870(2)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    158
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.3
_cell_volume                     1937.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation and Rigaku, 1998)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8588
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         24.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.335
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2541
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                2541
_reflns_number_total             3198
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            tk6251.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206805
_cod_database_fobs_code          2206805