Novel octahedral tungsten sulfidocyanide cluster anion [W6S8(CN)6]6‒
Jin, Song; DiSalvo, Francis J.; Chemical Communications  (2001) 1586–1587; doi:10.1039/b104161b

data_7112142
_publ_section_title
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 Novel octahedral tungsten sulfidocyanide cluster anion [W6S8(CN)6]6--
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_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1586
_journal_page_last               1587
_journal_paper_doi               10.1039/b104161b
_journal_year                    2001
_chemical_formula_moiety         K6W6S8(CN)6(H2O)10
_chemical_formula_sum            'C6 H20 K6 N6 O10 S8 W6'
_chemical_formula_weight         1930.46
_chemical_name_common            'Tugsten sulfidocyanide cluster'
_chemical_name_systematic
'hexa potassium octakis(mu!3$-sulfido)-hexakis(cyano)-hexa-tungsten-decakis(water)solvate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(3)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   15.3084(15)
_cell_length_b                   15.3084(16)
_cell_length_c                   15.3084(16)
_cell_measurement_temperature    165(2)
_cell_volume                     3587.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       '\w scans'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2749
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.369
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.656265
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.00029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.079
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                310
_reflns_number_total             327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104161b.txt
_cod_data_source_block           final_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'NOT MEASURED' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7112142