Unique pore selectivity for Cs+ and exceptionally high NH4+ exchange capacity of the chalcogenide material K6Sn[Zn4Sn4S17].
Manos, Manolis J; Chrissafis, Konstantinos; Kanatzidis, Mercouri G; Journal of the American Chemical Society 128 (2006) 8875–8883; doi:10.1021/ja061342t

data_4101529
_publ_section_title
;
 Unique pore selectivity for Cs+ and exceptionally high NH4+ exchange
 capacity of the chalcogenide material K6Sn[Zn4Sn4S17].
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8875
_journal_page_last               8883
_journal_paper_doi               10.1021/ja061342t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'Cs K (NH4)2.71 Rb1.29 S17 Sn5 Zn4'
_chemical_formula_sum            'Cs H10.84 K N2.71 Rb1.29 S17 Sn5 Zn4'
_chemical_formula_weight         1731.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8184(4)
_cell_length_b                   13.8184(4)
_cell_length_c                   10.0456(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1918.19(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11660
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    9.251
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1565
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       0.00052(9)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0280P)^2^+43.2753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1128
_reflns_number_total             1328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061342tsi20060224_055527.cif
_cod_data_source_block           88a2
_cod_database_code               4101529