Tin-oxychalcogenide supertetrahedral clusters maintained in a MTN zeolite-analog arrangement by coulombic interactions.
Luo, Ming-Bu; Huang, Shan-Lin; Lai, Heng-Dong; Zhang, Jian; Lin, Qipu; Chemical communications (Cambridge, England) 56 (2020) 8388–8391; doi:10.1039/d0cc02909b

data_7126706
_publ_section_title
;
 Tin-oxychalcogenide supertetrahedral clusters maintained in a MTN
 zeolite-analog arrangement by coulombic interactions.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8388
_journal_page_last               8391
_journal_paper_doi               10.1039/d0cc02909b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '1(H8 O8 S16 Sn10)'
_chemical_formula_sum            'H8 O8 S16 Sn10'
_chemical_formula_weight         1835.92
_chemical_name_systematic        T3-SnOS-MTN
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2020-06-12
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            136
_cell_length_a                   74.1412(3)
_cell_length_b                   74.1412(3)
_cell_length_c                   74.1412(3)
_cell_measurement_reflns_used    26247
_cell_measurement_temperature    77
_cell_measurement_theta_max      54.7020
_cell_measurement_theta_min      3.0850
_cell_volume                     407548(3)
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      77.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            71222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        39.978
_diffrn_reflns_theta_max         39.978
_diffrn_reflns_theta_min         3.109
_exptl_absorpt_coefficient_mu    12.688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             112608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             8546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02909b2.cif
_cod_data_source_block           t3-snos-mtn
_cod_depositor_comments          'Adding full bibliography for 7126706.cif.'
_cod_original_cell_volume        407548(6)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7126706
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.186
_shelx_estimated_absorpt_t_min   0.186
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H7A(0.16667) H7B(0.16667) H11B(0.16667)
 H11A(0.16667)
3.a Riding coordinates:
 O9(H9A,H9B), O6(H6A,H6B), O3(H3B,H3A), O1(H1A,H1B), O7(H7A,H7B), O11(H11B,H11A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 0.8
_shelx_res_checksum              43540
_shelx_fab_checksum              36242
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'