Alkaline metal oxoantimonates(III), <i>A</i>~3~[SbO~3~] (<i>A</i> = K or Cs)
Emmerling, Franziska; Röhr, Caroline; Acta Crystallographica Section C 57 (2001) 1127–1128; doi:10.1107/S0108270101006230

data_2012247
_publ_section_title
;
 Alkaline metal oxoantimonates(III), <i>A</i>~3~[SbO~3~] (<i>A</i> = K
 or Cs)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1127
_journal_page_last               1128
_journal_paper_doi               10.1107/S0108270101006230
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Cs3 [Sb O3]'
_chemical_formula_sum            'Cs3 O3 Sb'
_chemical_formula_weight         568.48
_chemical_name_systematic
;
Tricaesium trioxoantimonate(III)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1369(10)
_cell_length_b                   9.1369(10)
_cell_length_c                   9.1369(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.34
_cell_volume                     762.78(14)
_computing_cell_refinement       'CAD-4 Software Query'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989) Query'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
'ORTEP (Johnson, 1968) and DRAWxtl (Finger & Kroeker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     .71070
_diffrn_reflns_av_R_equivalents  .063
_diffrn_reflns_av_sigmaI/netI    .028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3665
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.650
_exptl_absorpt_correction_T_max  .347
_exptl_absorpt_correction_T_min  .197
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         .68
_refine_diff_density_min         -.59
_refine_ls_abs_structure_details 'Flack (1983), 240 Friedel pairs'
_refine_ls_abs_structure_Flack   .06(6)
_refine_ls_extinction_coef       .00079(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .023
_refine_ls_R_factor_gt           .014
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+0.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .036
_reflns_number_gt                540
_reflns_number_total             586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1326.cif
_cod_data_source_block           II
_cod_original_formula_sum        'Cs3 O3 Sb1'
_cod_database_code               2012247
_cod_database_fobs_code          2012247