4-Bromophenyl 2,6-dibromophenyl ether
Eriksson, Johan; Eriksson, Lars; Hu, Jiwei; Acta Crystallographica Section E 58 (2002) o263–o265; doi:10.1107/S1600536802002301

data_2200836
_publ_section_title
;
 4-Bromophenyl 2,6-dibromophenyl ether
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o263
_journal_page_last               o265
_journal_paper_doi               10.1107/S1600536802002301
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H7 Br3 O'
_chemical_formula_moiety         'C12 H7 Br3 O'
_chemical_formula_sum            'C12 H7 Br3 O'
_chemical_formula_weight         406.91
_chemical_name_systematic
;
4-Bromophenyl 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                 99.43(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.935(3)
_cell_length_b                   4.9785(10)
_cell_length_c                   22.151(9)
_cell_measurement_reflns_used    1153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1298.4(7)
_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 .976
_diffrn_measured_fraction_theta_max .976
_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  .0814
_diffrn_reflns_av_sigmaI/netI    .0572
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18021
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    9.295
_exptl_absorpt_correction_T_max  .4874
_exptl_absorpt_correction_T_min  .3227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         .642
_refine_diff_density_min         -.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .1050
_refine_ls_R_factor_gt           .0392
_refine_ls_shift/su_max          <0.001
_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          .0542
_refine_ls_wR_factor_ref         .0598
_reflns_number_gt                1100
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1298.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200836
_cod_database_fobs_code          2200836