Stabilization of Sn2+ in K10Sn3(P2Se6)4 and Cs2SnP2Se6 Derived from a Basic Flux
In Chung; Mercouri G. Kanatzidis; Inorganic Chemistry 50 (2011) 412–414; doi:10.1021/ic101140r

data_4324192
_publ_section_title
;
 Stabilization of Sn2+ in K10Sn3(P2Se6)4 and Cs2SnP2Se6 Derived from a
 Basic Flux
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              412
_journal_page_last               414
_journal_paper_doi               10.1021/ic101140r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'K10 P8 Se24 Sn3'
_chemical_formula_weight         2889.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.1184(7)
_cell_length_b                   24.1184(7)
_cell_length_c                   7.6482(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3852.89(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_molecular_graphics    CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10750
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    19.524
_exptl_absorpt_correction_T_max  0.6099
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.736
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3828
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0136P)^2^+82.5307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1853
_reflns_number_total             1960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101140r_si_002_1.cif
_cod_data_source_block           in3197bs
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4324192