; Chemistry of Materials  (2002) –; doi:

data_4000187
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_moiety         '(Et4N)5 W6 S8 (CN)6'
_chemical_formula_sum            'C46 H100 N11 S8 W6'
_chemical_formula_weight         2166.95
_chemical_name_common            'Tungsten sulfide cluster with cyanide'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(cyano)
-hexa-tungsten pentakis(tetraethalammonium) salt
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.934(7)
_cell_angle_beta                 105.571(6)
_cell_angle_gamma                114.065(6)
_cell_formula_units_Z            1
_cell_length_a                   12.056(3)
_cell_length_b                   12.236(3)
_cell_length_c                   12.574(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1565.6(8)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17046
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    11.284
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.710514
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_obs          0.0321
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_refine_ls_wR_factor_obs         0.0624
_reflns_number_observed          5310
_reflns_number_total             6385
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4000187