Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~
Eggenweiler, U.; Keller, E.; Krämer, V.; Acta Crystallographica Section B 56 (2000) 431–437; doi:10.1107/S0108768100000550

data_2102073
_publ_section_title
;
 Redetermination of the crystal structures of the `Arppe compound'
 Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               437
_journal_paper_doi               10.1107/S0108768100000550
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Bi24 Br10 O31'
_chemical_formula_weight         6310.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.197(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.141(7)
_cell_length_b                   4.005(3)
_cell_length_c                   29.977(19)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.36
_cell_volume                     1217.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SCHAKAL 97 (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .940
_diffrn_measured_fraction_theta_max .940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  .1275
_diffrn_reflns_av_sigmaI/netI    .0631
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8153
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    94.636
_exptl_absorpt_correction_T_max  .2685
_exptl_absorpt_correction_T_min  .0204
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP / Bruker SHELXTL'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    8.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2590
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .035
_exptl_crystal_size_min          .015
_refine_diff_density_max         6.075
_refine_diff_density_min         -5.916
_refine_ls_extinction_coef       .00025(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .913
_refine_ls_R_factor_all          .1074
_refine_ls_R_factor_gt           .0640
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1862
_reflns_number_gt                882
_reflns_number_total             1627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0008.cif
_cod_data_source_block           bi24obr
_cod_original_cell_volume        1217.5(14)
_cod_original_sg_symbol_H-M      A2/m
_cod_database_code               2102073