Redetermination of Na~3~TaF~8~
Langer, Vratislav; Smrčok, Ľubomír; Boča, Miroslav; Acta Crystallographica Section C 66 (2010) i85–i86; doi:10.1107/S0108270110030556

data_2017817
_publ_section_title
;
 Redetermination of Na~3~TaF~8~
;
_journal_coeditor_code           FN3061
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i85
_journal_page_last               i86
_journal_paper_doi               10.1107/S0108270110030556
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Na3 Ta F8'
_chemical_formula_moiety         'F8 Ta, 3(Na)'
_chemical_formula_sum            'F8 Na3 Ta'
_chemical_formula_weight         401.92
_chemical_name_common            'Sodium Octofuorotantalate'
_chemical_name_systematic
;
trisodium octafluoridotantalate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.919(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5203(14)
_cell_length_b                   5.3453(6)
_cell_length_c                   11.1540(13)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.33
_cell_measurement_theta_min      4.12
_cell_volume                     589.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4688
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.92
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    18.980
_exptl_absorpt_correction_T_max  0.3500
_exptl_absorpt_correction_T_min  0.0922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.926
_refine_diff_density_min         -3.004
_refine_ls_extinction_coef       0.0094(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                961
_reflns_number_total             1030
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017817
_cod_database_fobs_code          2017817