Re-investigation of the structure and crystal chemistry of the Bi~2~O~3~‒W~2~O~6~ `type (Ib)' solid solution using single-crystal neutron and synchrotron X-ray diffraction
Sharma, Neeraj; Macquart, Rene B.; Avdeev, Maxim; Christensen, Mogens; McIntyre, Garry J.; Chen, Yu-Sheng; Ling, Chris D.; Acta Crystallographica Section B 66 (2010) 165–172; doi:10.1107/S0108768110001874

data_2104686
_publ_section_title
;
 Re-investigation of the structure and crystal chemistry of the
 Bi~2~O~3~--W~2~O~6~ `type (Ib)' solid solution using single-crystal
 neutron and synchrotron X-ray diffraction
;
_journal_coeditor_code           BP5029
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              165
_journal_page_last               172
_journal_paper_doi               10.1107/S0108768110001874
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     'Bi35.66 O66.51 W4.34'
_chemical_formula_iupac          'Bi35.66 O66.51 W4.34'
_chemical_formula_moiety         'Bi35.66 O66.51 W4.34'
_chemical_formula_structural     'Bi35.66 O66.51 W4.34'
_chemical_formula_sum            'Bi35.66 O66.51 W4.34'
_chemical_formula_weight         9314.28
_chemical_name_systematic        ' Bismuth Tungsten Oxide'
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.5576(4)
_cell_length_b                   12.5576(4)
_cell_length_c                   11.2740(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1777.83(14)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.81
_diffrn_measured_fraction_theta_max 0.81
_diffrn_measurement_device       VIVALDI
_diffrn_measurement_device_type  'image plates'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'thermal neutrons from H22 guide at the ILL'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8-5.2
_diffrn_reflns_av_R_equivalents  0.1833
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15607
_diffrn_reflns_reduction_process 'see text'
_diffrn_reflns_theta_full        70.67
_diffrn_reflns_theta_max         70.67
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    23.397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisim
_exptl_crystal_F_000             3813
_exptl_crystal_size_max          2.5
_exptl_crystal_size_min          2
_refine_diff_density_max         4.87
_refine_diff_density_min         -5.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   6.37
_refine_ls_number_constraints    7
_refine_ls_number_parameters     71
_refine_ls_number_reflns         15607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2760
_refine_ls_R_factor_gt           0.1800
_refine_ls_shift/su_max          0.0356
_refine_ls_shift/su_mean         0.0054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                7715
_reflns_number_total             15607
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5029.cif
_cod_data_source_block           A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 
;
_cod_original_cell_volume        1777.84(14)
_cod_original_sg_symbol_Hall     'I 41b'
_cod_database_code               2104686