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_4518520
_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         '0.75(C H6 N),1.25(C9 H17 N2),Sn3 S7,(H2 O)'
_chemical_formula_sum            'C12 H27.75 N3.25 O S7 Sn3'
_chemical_formula_weight         814.11
_chemical_melting_point          ?
_chemical_name_common            none
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            16
_cell_length_a                   26.2298(7)
_cell_length_b                   26.2298(7)
_cell_length_c                   17.6575(7)
_cell_measurement_reflns_used    13734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4690
_cell_measurement_theta_min      2.5070
_cell_volume                     10520.8(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.782
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.870
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0400P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7907
_reflns_number_total             9504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c22690_si_002.cif
_cod_data_source_block           x_Sq
_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_cell_volume        10520.8(7)
_cod_database_code               4518520
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              89297
_shelx_hkl_checksum              1554
_shelx_fab_checksum              15501