K2xSn4−xS8−x(x = 0.65‒1): a new metal sulfide for rapid and selective removal of Cs+, Sr2+and UO22+ions
Sarma, Debajit; Malliakas, Christos D.; Subrahmanyam, K. S.; Islam, Saiful M.; Kanatzidis, Mercouri G.; Chem. Sci. 7 (2016) 1121–; doi:10.1039/C5SC03040D

data_1540430
_publ_section_title
;
 K2xSn4&#x2212;xS8&#x2212;x(x = 0.65--1): a new metal sulfide for rapid
 and selective removal of Cs+, Sr2+and UO22+ions
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1121
_journal_paper_doi               10.1039/C5SC03040D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'K1.92 S7.04 Sn3.04'
_chemical_formula_weight         661.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.100(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.092(3)
_cell_length_b                   16.882(2)
_cell_length_c                   7.3748(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1613.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         32.010
_diffrn_reflns_theta_min         2.413
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.029
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Area
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.342
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.409
_refine_ls_extinction_coef       0.0019(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   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1417P)^2^+21.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3714
_reflns_number_total             5540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03040d2.cif
_cod_data_source_block           K2Sn3S7_supercell
_cod_depositor_comments
'Adding full bibliography for 1540429--1540430.cif.'
_cod_database_code               1540430
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.753