Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1)
Manolis J. Manos; Mercouri G. Kanatzidis; Journal of the American Chemical Society 131 (2009) 6599–6607; doi:10.1021/ja900977p

data_4104345
_publ_section_title
;
 Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide
 K2xMnxSn3-xS6 (KMS-1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6599
_journal_page_last               6607
_journal_paper_doi               10.1021/ja900977p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Cs Mn0.95 S6 Sn2.05'
_chemical_formula_weight         620.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                   3.6139(8)
_cell_length_b                   3.6139(8)
_cell_length_c                   26.867(12)
_cell_measurement_temperature    293(2)
_cell_volume                     303.88(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart platform CCD diffractometer'
_diffrn_measurement_method       '\w scan and 4\f positions'
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            1057
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    9.072
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             277
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.007
_refine_diff_density_max         2.547
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         112
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+11.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                105
_reflns_number_total             112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900977p_si_004.cif
_cod_data_source_block           csmn1
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4104345