Cs~10~Ta~29.27~O~78~
Zeuner, Martin; Hofer, Alexander; Schnick, Wolfgang; Acta Crystallographica Section E 65 (2009) i12–; doi:10.1107/S1600536809002967

data_2220942
_publ_section_title
;
 Cs~10~Ta~29.27~O~78~
;
_journal_coeditor_code           WM2217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i12
_journal_paper_doi               10.1107/S1600536809002967
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs10 Ta29.27 O78'
_chemical_formula_structural     'Cs10 Ta29.27 O78'
_chemical_formula_sum            'Cs10 O78 Ta29.27'
_chemical_formula_weight         7873.51
_chemical_name_systematic
;
caesium tantalate(V)
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.5170(11)
_cell_length_b                   7.5170(11)
_cell_length_c                   36.340(7)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      2.55
_cell_volume                     1778.3(5)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie,  2002)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie,  2002)'
_computing_data_reduction        '<i>X-AREA</i> (Stoe & Cie,  2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14043
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.962
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    7.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3310.4
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.537
_refine_diff_density_min         -3.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                587
_reflns_number_total             855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2217.cif
_cod_data_source_block           I
_cod_database_code               2220942
_cod_database_fobs_code          2220942