2,3,4,5,6-Pentabromophenyl phenyl ether
Eriksson, Lars; Hu, Jiwei; Acta Crystallographica Section E 58 (2002) o794–o796; doi:10.1107/S1600536802010942

data_2201651
_publ_section_title
;
 2,3,4,5,6-Pentabromophenyl phenyl ether
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o794
_journal_page_last               o796
_journal_paper_doi               10.1107/S1600536802010942
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H5 Br5 O'
_chemical_formula_moiety         'C12 H5 Br5 O'
_chemical_formula_sum            'C12 H5 Br5 O'
_chemical_formula_weight         564.71
_chemical_name_systematic
;
2,3,4,5,6-Pentabromophenyl phenyl ether
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.579(4)
_cell_length_b                   5.3284(11)
_cell_length_c                   24.133(6)
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.65
_cell_volume                     1452.7(7)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1997)'
_computing_data_reduction
'INTEGRATE in IPDS 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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18710
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    13.815
_exptl_absorpt_correction_T_max  0.3281
_exptl_absorpt_correction_T_min  0.0809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.005P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                1503
_reflns_number_total             2843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201651
_cod_database_fobs_code          2201651