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_4324193
_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            'Cs2 P2 Se6 Sn'
_chemical_formula_weight         920.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.463(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1160(4)
_cell_length_b                   12.7867(5)
_cell_length_c                   11.0828(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      1.6
_cell_volume                     1429.22(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10599
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    22.264
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    4.277
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0228P)^2^+14.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2351
_reflns_number_total             2955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101140r_si_002_2.cif
_cod_data_source_block           in3197as
_cod_database_code               4324193