A New Mixed Oxide with (Bi~12~O~14~)~<i>n~</i> Columns: PbBi~12~Mo~5~O~34~
Enjalbert, R.; Hasselmann, G.; Galy, J.; Acta Crystallographica Section C 53 (1997) 269–272; doi:10.1107/S0108270196013698

data_2005979
_publ_contact_author
;
Dr. Ren\'ee Enjalbert
C.E.M.E.S. - C.N.R.S.
29 rue Jeanne Marvig
BP 4347
31055  Toulouse CEDEX
France
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_publ_section_title
;
 A New Mixed Oxide with (Bi~12~O~14~)~<i>n~</i> Columns:
 PbBi~12~Mo~5~O~34~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              269
_journal_page_last               272
_journal_paper_doi               10.1107/S0108270196013698
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Pb Bi12 Mo5 O34'
_chemical_formula_structural     'Pb2 (Bi12O14)2 (MoO4)10'
_chemical_formula_sum            'Bi12 Mo5 O34 Pb'
_chemical_formula_weight         3738.65
_chemical_name_systematic
;
Lead - dodecabismuth - pentamolybdenum - oxide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.715(4)
_cell_length_b                   5.800(2)
_cell_length_c                   24.694(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      6.3
_cell_volume                     1640.6(10)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CADAK (Savariault, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1879
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            3455
_diffrn_reflns_theta_max         33.96
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    71.145
_exptl_absorpt_correction_T_max  0.1044
_exptl_absorpt_correction_T_min  0.0087
_exptl_absorpt_correction_type
'numerical (Coppens, Leiserowitz & Rabinovitch, 1965)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    7.568
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.0875
_exptl_crystal_size_min          0.025
_refine_diff_density_max         12.556
_refine_diff_density_min         -5.675
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   0.900
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_restrained_S_obs      0.900
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         -0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1400P)^2^+197.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1675
_refine_ls_wR_factor_obs         0.1640
_reflns_number_total             3367
_cod_data_source_file            br1164.cif
_cod_data_source_block           PBBIMOO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1400P)^2^+197.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1400P)^2^+197.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'Pb Bi12 Mo5 O34'
_cod_database_code               2005979