A reinvestigation of the structure of Cs~3~Ta~5~O~14~
Douglas du Boulay; Atsuko Oono; Nobuo Ishizawa; Acta Crystallographica Section E 59 (2003) i86–i88; doi:10.1107/S1600536803010122

data_2201833
_publ_section_title
;
 A reinvestigation of the structure of Cs~3~Ta~5~O~14~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i86
_journal_page_last               i88
_journal_paper_doi               10.1107/S1600536803010122
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs3 Ta5 O14'
_chemical_formula_moiety         'Cs3 Ta5 O14'
_chemical_formula_sum            'Cs3 O14 Ta5'
_chemical_formula_weight         1527.48
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   26.219(6)
_cell_length_b                   7.4283(10)
_cell_length_c                   7.3914(10)
_cell_measurement_reflns_used    20976
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.55
_cell_volume                     1439.6(4)
_computing_cell_refinement       Rapid-Auto
_computing_data_collection       'Rapid-Auto (Rigaku, 1999)'
_computing_data_reduction        Rapid-Auto
_computing_molecular_graphics    'ATOMS (Dowty, 1999) and ORTEP in Xtal3.7'
_computing_publication_material  'xtal BONDLA CIFIO in Xtal3.7'
_computing_structure_refinement  'CRYLSQ in Xtal3.7 (Hall et al., 2000)'
_computing_structure_solution    'Serafin & Hoppe (1982)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'Rigaku Rapid image plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    .058
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2269
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    45.17
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Gaussian integration on 8\\times 8\\times 8 grid'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.048
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         3.693
_refine_diff_density_min         -4.253
_refine_ls_extinction_expression none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .909
_refine_ls_goodness_of_fit_ref   .909
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^+0.2+10^-4^F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                2269
_reflns_number_total             2269
_reflns_threshold_expression     F>0
_cod_data_source_file            bt6274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2_2ab
_cod_database_code               2201833
_cod_database_fobs_code          2201833