Open-Framework Oxysulfide Based on the Supertetrahedral [In4Sn16O10S34](12-) Cluster and Efficient Sequestration of Heavy Metals.
Zhang, Xian-Ming; Sarma, Debajit; Wu, Ya-Qin; Wang, Li; Ning, Zhi-Xue; Zhang, Fu-Qiang; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 138 (2016) 5543–5546; doi:10.1021/jacs.6b02959

data_4130405
_publ_section_title
;
 Open-Framework Oxysulfide Based on the Supertetrahedral
 [In4Sn16O10S34](12-) Cluster and Efficient Sequestration of Heavy Metals.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5543
_journal_page_last               5546
_journal_paper_doi               10.1021/jacs.6b02959
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '0.25(In16 O40 S128 Sn64)'
_chemical_formula_sum            'In4 O10 S32 Sn16'
_chemical_formula_weight         3544.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-10
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.1392(10)
_cell_length_b                   23.1392(10)
_cell_length_c                   41.5631(19)
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.230
_cell_measurement_theta_min      2.457
_cell_volume                     22253.8(17)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            55874
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.635671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.0451 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.6357.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                3361
_reflns_number_total             6917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b02959_si_002.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4130405