2,4-Dibromophenyl 2,6-dibromophenyl ether
Eriksson, Johan; Eriksson, Lars; Hu, Jiwei; Acta Crystallographica Section E 58 (2002) o347–o349; doi:10.1107/S1600536802002738

data_2200812
_publ_section_title
;
 2,4-Dibromophenyl 2,6-dibromophenyl ether
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o347
_journal_page_last               o349
_journal_paper_doi               10.1107/S1600536802002738
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H6 Br4 O'
_chemical_formula_moiety         'C12 H6 Br4 O'
_chemical_formula_sum            'C12 H6 Br4 O'
_chemical_formula_weight         485.81
_chemical_name_systematic
;
2,4-Dibromophenyl 2,6-dibromophenyl ether
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.606(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0274(12)
_cell_length_b                   8.389(2)
_cell_length_c                   20.562(3)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.98
_cell_volume                     1384.6(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction
'INTEGRATE (Stoe & Cie, 1997) and X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0488
_diffrn_reflns_av_sigmaI/netI    .0743
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21426
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    11.607
_exptl_absorpt_correction_T_max  .3073
_exptl_absorpt_correction_T_min  .1130
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         .730
_refine_diff_density_min         -.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .981
_refine_ls_R_factor_all          .0590
_refine_ls_R_factor_gt           .0294
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0539
_refine_ls_wR_factor_ref         .0563
_reflns_number_gt                1625
_reflns_number_total             2676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6000.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200812
_cod_database_fobs_code          2200812