Pyrochlore-type tin niobate
Cruz, Luisa Paula; Savariault, Jean-Michel; Rocha, João; Acta Crystallographica Section C 57 (2001) 1001–1003; doi:10.1107/S0108270101010320

data_2012179
_publ_section_title
;
 Pyrochlore-type tin niobate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1001
_journal_page_last               1003
_journal_paper_doi               10.1107/S0108270101010320
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     'Sn(II)1.4 Nb(V)1.8 Sn(IV)0.2 O6.3'
_chemical_formula_iupac          'Sn1.59 Nb1.84 O6.35'
_chemical_formula_structural     'Sn1.43 Nb1.84 Sn0.16 O6.35'
_chemical_formula_sum            'Nb1.84 O6.35 Sn1.59'
_chemical_formula_weight         461.08
_chemical_melting_point          1373
_chemical_name_common            'tin niobate'
_chemical_name_systematic
;
Tin niobate
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.539(2)
_cell_length_b                   10.539(2)
_cell_length_c                   10.539(2)
_cell_measurement_reflns_used    654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.389
_cell_measurement_theta_min      .998
_cell_volume                     1170.6(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'maXus (Mackay et al., 1999) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0472
_diffrn_reflns_av_sigmaI/netI    .0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            640
_diffrn_reflns_theta_max         39.24
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.190
_exptl_absorpt_correction_T_max  .54
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    5.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1645
_exptl_crystal_size_max          .064
_exptl_crystal_size_mid          .064
_exptl_crystal_size_min          .064
_refine_diff_density_max         .944
_refine_diff_density_min         -.743
_refine_ls_extinction_coef       .0021(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   .943
_refine_ls_goodness_of_fit_ref   .969
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         198
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .972
_refine_ls_R_factor_all          .0341
_refine_ls_R_factor_gt           .0268
_refine_ls_shift/su_max          .035
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+13.1226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0631
_refine_ls_wR_factor_ref         .0598
_reflns_number_gt                172
_reflns_number_total             198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1329.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1170.5(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2012179
_cod_database_fobs_code          2012179