Dicaesium hexachlorotantalate(IV), Cs~2~TaCl~6~
Hoseop Yun; Gyung-Joo Jang; Acta Crystallographica Section E 63 (2007) i22–i23; doi:10.1107/S1600536806054754

data_2211965
_publ_section_title
;
 Dicaesium hexachlorotantalate(IV), Cs~2~TaCl~6~
;
_journal_coeditor_code           WM2079
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i22
_journal_page_last               i23
_journal_paper_doi               10.1107/S1600536806054754
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs2 Ta Cl6'
_chemical_formula_structural     'Cs2 (Ta Cl6)'
_chemical_formula_sum            'Cl6 Cs2 Ta'
_chemical_formula_weight         659.47
_chemical_name_systematic
;
Dicaesium hexachlorotantalate(IV)
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.271(4)
_cell_length_b                   10.271(4)
_cell_length_c                   10.271(4)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1083.5(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2146
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.175
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.443
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         89
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0012P)^2^+79.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                85
_reflns_number_total             89
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1083.4(7)
_cod_database_code               2211965
_cod_database_fobs_code          2211965