A wide pH-range stable crystalline framework based on the largest tin-oxysulfide cluster [Sn<sub>20</sub>O<sub>10</sub>S<sub>34</sub>].
Huang, Shan-Lin; He, Liang; Chen, Er-Xia; Lai, Heng-Dong; Zhang, Jian; Lin, Qipu; Chemical communications (Cambridge, England) 55 (2019) 11083–11086; doi:10.1039/c9cc05736f

data_7125736
_publ_section_title
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 A wide pH-range stable crystalline framework based on the largest
 tin-oxysulfide cluster [Sn<sub>20</sub>O<sub>10</sub>S<sub>34</sub>].
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11083
_journal_page_last               11086
_journal_paper_doi               10.1039/c9cc05736f
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'O10 S32 Sn20, 4[C3H8N], 5[C4H9NO], 8[C2H7O]'
_chemical_formula_sum            'C48 H133 N9 O23 S32 Sn20'
_chemical_formula_weight         4604.35
_chemical_name_systematic        3D-T4-SnOS
_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'
_audit_creation_date             2019-05-18
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5775)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5105(4)
_cell_length_b                   23.5105(4)
_cell_length_c                   40.205(3)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    99.99(16)
_cell_measurement_theta_max      74.1410
_cell_measurement_theta_min      4.3370
_cell_volume                     22223.1(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99(16)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -72.00  41.00   1.00    6.08    --  -40.84  19.00 120.00  113
  2  \w    101.00 176.00   1.00   24.32    --  108.54  77.00-150.00   75
  3  \w     61.00 109.00   1.00   24.32    --  108.54 -95.00   0.00   48
  4  \w     81.00 177.00   1.00   24.32    --  108.54  44.00 -31.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            20736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.971
_diffrn_reflns_theta_min         3.450
_exptl_absorpt_coefficient_mu    41.182
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_description       block
_exptl_crystal_F_000             17440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4350
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05736f2.cif
_cod_data_source_block           3D-T4-SnOS
_cod_original_cell_volume        22223(2)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7125736
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 4692 electrons were 
found in a volume of 12255\%A^3 in 1 void. 
This is consistent with the presence of 
4[C3H8N], 5[C4H9NO], 8[C2H7O] per formula unit 
which account for 4704 electrons.
;
_shelx_res_checksum              80265
_shelx_fab_checksum              49842
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;