Tetrapotassium dodeca-μ-chloro-hexachloro-<i>octahedro</i>-hexatantalate, K~4~[Ta~6~Cl~12~]Cl~6~
Jongen, Liesbet; Meyer, Gerd; Acta Crystallographica Section E 60 (2004) i100–i101; doi:10.1107/S1600536804017106

data_2203976
_publ_section_title
;
 Tetrapotassium
 dodeca-\m-chloro-hexachloro-<i>octahedro</i>-hexatantalate,
 K~4~[Ta~6~Cl~12~]Cl~6~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i100
_journal_page_last               i101
_journal_paper_doi               10.1107/S1600536804017106
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K4 [Ta6 Cl12] Cl6'
_chemical_formula_moiety         '4K +, Cl12 Ta6 2+, 6Cl -'
_chemical_formula_sum            'Cl18 K4 Ta6'
_chemical_formula_weight         1880.20
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.005(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9900(12)
_cell_length_b                   16.5228(18)
_cell_length_c                   9.4745(10)
_cell_measurement_reflns_used    18943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.7
_cell_measurement_theta_min      0
_cell_volume                     1417.3(3)
_computing_cell_refinement
;
X-AREA
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w and \f'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9391
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.344
_exptl_absorpt_correction_T_max  0.1010
_exptl_absorpt_correction_T_min  0.0342
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2002) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.750
_refine_ls_extinction_coef       0.00046(6)
_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   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0287
_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^)+(0.04P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1423
_reflns_number_total             1608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6483.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2203976
_cod_database_fobs_code          2203976