Bi~5~O~7~Br and its structural relation to α-Bi~5~O~7~I
Keller, E.; Krämer, V.; Acta Crystallographica Section C 63 (2007) i109–i111; doi:10.1107/S0108270107049025

data_2016340
_publ_section_title
;
 Bi~5~O~7~Br and its structural relation to \a-Bi~5~O~7~I
;
_journal_coeditor_code           IZ3029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i109
_journal_page_last               i111
_journal_paper_doi               10.1107/S0108270107049025
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Bi5 O7 Br'
_chemical_formula_sum            'Bi5 Br O7'
_chemical_formula_weight         1236.81
_chemical_name_common            'Bi5 O7 Br'
_chemical_name_systematic
;
pentabismuth heptoxide bromide
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.087(3)
_cell_length_b                   5.2965(10)
_cell_length_c                   23.022(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1961.6(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SCHAKAL 99 (Keller, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXD (Sheldrick, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5805
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    93.488
_exptl_absorpt_correction_T_max  0.5526
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SHELXTL (Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.008
_refine_diff_density_max         3.777
_refine_diff_density_min         -3.212
_refine_ls_extinction_coef       0.000022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+171.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                789
_reflns_number_total             1251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            iz3029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2016340
_cod_database_fobs_code          2016340