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_2102072
_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 Cl10 O31'
_chemical_formula_weight         5866.02
_chemical_name_common            'Arppe compound'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 88.742(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.033(2)
_cell_length_b                   7.9745(16)
_cell_length_c                   29.552(6)
_cell_measurement_reflns_used    15924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.38
_cell_volume                     2363.8(8)
_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 .939
_diffrn_measured_fraction_theta_max .939
_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  .1299
_diffrn_reflns_av_sigmaI/netI    .0972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15924
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    89.601
_exptl_absorpt_correction_T_max  .4035
_exptl_absorpt_correction_T_min  .0293
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP / Bruker SHELXTL'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    8.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .014
_refine_diff_density_max         5.984
_refine_diff_density_min         -6.162
_refine_ls_extinction_coef       .000152(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .900
_refine_ls_R_factor_all          .1089
_refine_ls_R_factor_gt           .0630
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1463
_reflns_number_gt                3184
_reflns_number_total             5546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0008.cif
_cod_data_source_block           bi24ocl
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2102072
_cod_database_fobs_code          2102072