Highly Efficient Separation of Trivalent Minor Actinides by a Layered Metal Sulfide (KInSn2S6) from Acidic Radioactive Waste.
Xiao, Chengliang; Hassanzadeh Fard, Zohreh; Sarma, Debajit; Song, Tze-Bin; Xu, Chao; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10464

data_4126720
_publ_section_title
;
 Highly Efficient Separation of Trivalent Minor Actinides by a Layered
 Metal Sulfide (KInSn2S6) from Acidic Radioactive Waste.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10464
_journal_year                    2017
_chemical_formula_sum            'In K S6 Sn2'
_chemical_formula_weight         583.66
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.68030(10)
_cell_length_b                   3.68030(10)
_cell_length_c                   26.1276(16)
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.142
_cell_measurement_theta_min      2.339
_cell_volume                     306.48(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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            2654
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         4.681
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_description       sheet
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.000
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         124
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+2.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                124
_reflns_number_total             124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10464_si_002.cif
_cod_data_source_block           DS2112D
_cod_original_cell_volume        306.48(3)
_cod_database_code               4126720
_shelx_estimated_absorpt_t_min   0.237
_shelx_estimated_absorpt_t_max   0.478
_shelxl_version_number           2014/6
_shelx_res_checksum              67753
_shelx_hkl_checksum              20683