Controlling Lewis Basicity in Polythioarsenate Fluxes: Stabilization of KSnAsS5 and K2SnAs2S6. Extended Chains and Slabs Based on Pyramidal β-[AsS4]3- and [AsS3]3- Units
Ratnasabapathy G. Iyer; Mercouri G. Kanatzidis; Inorganic Chemistry 41 (2002) 3605–3607; doi:10.1021/ic025523h

data_4318214
_publ_section_title
;
 Controlling Lewis Basicity in Polythioarsenate Fluxes: Stabilization of
 KSnAsS5 and K2SnAs2S6. Extended Chains and Slabs Based on Pyramidal
 \b-[AsS4]3- and [AsS3]3- Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3605
_journal_page_last               3607
_journal_paper_doi               10.1021/ic025523h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'As2 K2 S6 Sn'
_chemical_formula_weight         539.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   6.717(5)
_cell_length_b                   6.717(5)
_cell_length_c                   7.204(8)
_cell_measurement_temperature    293(2)
_cell_volume                     281.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1823
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    9.891
_exptl_crystal_density_diffrn    3.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             250
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       0.010(3)
_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   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.5170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                348
_reflns_number_total             442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025523h_s1_2.cif
_cod_data_source_block           1492c40x
_cod_database_code               4318214