Bismuth octaborate, Bi~2~B~8~O~15~
Teng, Bing; Yu, Wen Tao; Wang, Ji Yang; Cheng, Xiu Feng; Dong, Sheng Ming; Liu, Yao Gang; Acta Crystallographica Section C 58 (2002) i25–i26; doi:10.1107/S0108270101019643

data_2012503
_publ_section_title
;
 Bismuth octaborate, Bi~2~B~8~O~15~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i25
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270101019643
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'B8 Bi2 O15'
_chemical_formula_weight         744.44
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.441(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3142(7)
_cell_length_b                   22.141(4)
_cell_length_c                   6.4675(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.896
_cell_measurement_theta_min      5.503
_cell_volume                     595.48(17)
_computing_cell_refinement       'XSCANS (Siemens,1996)'
_computing_data_collection       'XSCANS (Siemens,1996)'
_computing_data_reduction        'Bruker SHELXTL (Bruker,1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker,1997)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker,1997)'
_computing_structure_solution    'Bruker SHELXTL (Bruker,1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  .0718
_diffrn_reflns_av_sigmaI/netI    .0547
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3607
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    29.603
_exptl_absorpt_correction_T_max  .07
_exptl_absorpt_correction_T_min  .05
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SCANS (Siemens,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .09
_refine_diff_density_max         11.447
_refine_diff_density_min         -6.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .19(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          .0711
_refine_ls_R_factor_gt           .0697
_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^)+(0.1457P)^2^+1.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1685
_refine_ls_wR_factor_ref         .1706
_reflns_number_gt                2655
_reflns_number_total             2751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            iz1016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        595.49(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012503
_cod_database_fobs_code          2012503