Layered Thiostannates with Distinct Arrangements of Mixed Cations for the Selective Capture of Cs<sup>+</sup>, Sr<sup>2+</sup>, and Eu<sup>3+</sup> Ions.
Li, Wei-An; Li, Jian-Rong; Zhang, Bo; Sun, Hai-Yan; Jin, Jian-Ce; Huang, Xiao-Ying; Feng, Mei-Ling; ACS applied materials & interfaces 13 (2021) 10191–10201; doi:10.1021/acsami.0c22690

data_4518519
_publ_section_title
;
 Layered Thiostannates with Distinct Arrangements of Mixed Cations for the
 Selective Capture of Cs<sup>+</sup>, Sr<sup>2+</sup>, and Eu<sup>3+</sup>
 Ions.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              10191
_journal_page_last               10201
_journal_paper_doi               10.1021/acsami.0c22690
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         '(C H6 N),(C9 H17 N2),Sn3 S7,0.5(H2 O)'
_chemical_formula_sum            'C20 H48 N6 O S14 Sn6'
_chemical_formula_weight         1549.62
_chemical_melting_point          ?
_chemical_name_common            none
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.919(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8479(7)
_cell_length_b                   13.0685(5)
_cell_length_c                   22.9363(10)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1020
_cell_measurement_theta_min      3.4880
_cell_volume                     4856.4(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37175
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.102
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7109
_reflns_number_total             10256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c22690_si_001.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518519
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              41059
_shelx_hkl_checksum              95797