K10M4Sn4S17 (M = Mn, Fe, Co, Zn): Soluble Quaternary Sulfides with the Discrete [M4Sn4S17]10- Supertetrahedral Clusters
Oleg Palchik; Ratnasabapathy G. Iyer; J. H. Liao; Mercouri G. Kanatzidis; Inorganic Chemistry 42 (2003) 5052–5054; doi:10.1021/ic034600l

data_4314118
_publ_section_title
;
 K10M4Sn4S17 (M = Mn, Fe, Co, Zn): Soluble Quaternary Sulfides with the
 Discrete [M4Sn4S17]10- Supertetrahedral Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5052
_journal_page_last               5054
_journal_paper_doi               10.1021/ic034600l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Co4 K10 S17 Sn4'
_chemical_formula_weight         1646.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           215
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.9332(13)
_cell_length_b                   9.9332(13)
_cell_length_c                   9.9332(13)
_cell_measurement_temperature    293(2)
_cell_volume                     980.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9422
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.124
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0090
_refine_ls_R_factor_gt           0.0088
_refine_ls_shift/su_max          2.218
_refine_ls_shift/su_mean         0.238
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.3438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0211
_refine_ls_wR_factor_ref         0.0211
_reflns_number_gt                495
_reflns_number_total             497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034600lsi20030627_015853_3.cif
_cod_data_source_block           22f
_cod_database_code               4314118