Potassium barium bismuth oxide
Derrien, Gaelle; Tillard, Monique; Monconduit, Laure; Belin, Claude; Acta Crystallographica Section C 56 (2000) e232–e232; doi:10.1107/S0108270100006855

data_2011038
_publ_section_title
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 Potassium barium bismuth oxide
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e232
_journal_page_last               e232
_journal_paper_doi               10.1107/S0108270100006855
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K Ba4 Bi3 O'
_chemical_formula_moiety         'Ba4 Bi3 K O'
_chemical_formula_sum            'Ba4 Bi3 K O'
_chemical_formula_weight         1231.40
_chemical_name_systematic
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 Potassium Barium Bismuth oxide
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9600(10)
_cell_length_b                   8.9600(10)
_cell_length_c                   16.617(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      9.1
_cell_volume                     1334.0(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .487
_diffrn_measured_fraction_theta_max .487
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .0902
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            830
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    51.298
_exptl_absorpt_correction_T_max  .436
_exptl_absorpt_correction_T_min  .102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    6.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular wedge'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .040
_exptl_crystal_size_min          .015
_refine_diff_density_max         2.868
_refine_diff_density_min         -2.420
_refine_ls_extinction_coef       .00031(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                381
_reflns_number_total             495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0287.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0403P)^2^] 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^)+(0.0403P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011038
_cod_database_fobs_code          2011038