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_4104343
_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            'Mn0.95 Rb1.57 S6 Sn2.05'
_chemical_formula_weight         622.06
_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                   3.6827(4)
_cell_length_b                   3.6827(4)
_cell_length_c                   25.934(6)
_cell_measurement_temperature    293(2)
_cell_volume                     304.60(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0341
_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       -32
_diffrn_reflns_number            637
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    12.338
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.016(5)
_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   1.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0441P)^2^+8.9421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                109
_reflns_number_total             113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900977p_si_002.cif
_cod_data_source_block           rb1
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4104343