Bi~12~(Bi~0.5~^III^Tl~0.5~^III^)O~19.50~
Radaev, S. F.; Trömel, M.; Kargin, Y. F.; Marin, A. A.; Rider, E. E.; Sarin, V. A.; Acta Crystallographica Section C 50 (1994) 656–659; doi:10.1107/S0108270193011205

data_2009738
_publ_section_title
;
 Bi~12~(Bi~0.5~^III^Tl~0.5~^III^)O~19.50~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              656
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270193011205
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Bi12 (Bi0.5 Tl0.5 ) O19.50'
_chemical_formula_sum            'Bi12.5 O19.5 Tl0.5'
_chemical_formula_weight         3026.4
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_type_scat_source           'Sears (1984)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.22(2)
_cell_length_b                   10.22(2)
_cell_length_c                   10.22(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1067(4)
_diffrn_measurement_device       'Syntex P\=1'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.167
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2806
_diffrn_reflns_theta_max         67
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0004
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    9.41
_exptl_crystal_size_max          5.0
_exptl_crystal_size_mid          4.0
_exptl_crystal_size_min          2.0
_refine_diff_density_max         0.2fm
_refine_diff_density_min         -0.2fm
_refine_ls_extinction_coef       'r^*^ = 2.5E-7'
_refine_ls_extinction_method     'Becker & Coppens (1974), type II'
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_number_parameters     32
_refine_ls_number_reflns         306
_refine_ls_R_factor_obs          0.0172
_refine_ls_shift/esd_max         5
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0145
_reflns_number_observed          306
_reflns_number_total             333
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            sh1073.cif
_cod_data_source_block           sh1073_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)]^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F~o~)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1068(6)
_cod_original_formula_sum        'Bi12.5 O19.50 Tl0.5'
_cod_database_code               2009738