A two-dimensionally microporous thiostannate with superior Cs+ and Sr2+ ion-exchange property
Qi, Xing-Hui; Du, Ke-Zhao; Feng, Mei-Ling; Li, Jian-Rong; Du, Cheng-Feng; Zhang, Bo; Huang, Xiao-Ying; Journal of Materials Chemistry A 3 (2015) 5665–; doi:10.1039/C5TA00566C

data_7236056
_publ_section_title
;
 A two-dimensionally microporous thiostannate with superior Cs+ and Sr2+
 ion-exchange property
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5665
_journal_paper_doi               10.1039/C5TA00566C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'Cs2 H9 O4.50 S7 Sn3'
_chemical_formula_sum            'Cs2 H9 O4.5 S7 Sn3'
_chemical_formula_weight         927.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'not added'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-21 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.363(5)
_cell_length_b                   13.0895(16)
_cell_length_c                   14.432(3)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3510
_cell_measurement_theta_min      2.6010
_cell_volume                     3927.9(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0.'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1522
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7765
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.649
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0922
_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^)+(0.0400P)^2^+562.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1977
_reflns_number_total             3467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00566c2.cif
_cod_data_source_block           FJSM-SnS-Cs
_cod_original_cell_volume        3927.6(13)
_cod_original_sg_symbol_Hall     '-C 2yC'
_cod_original_sg_symbol_H-M      'C 2/C'
_cod_original_formula_sum        'Cs2 H9 O4.50 S7 Sn3'
_cod_database_code               7236056