Two new metal-chalcogenide-cluster-based frameworks with single metal ions of Zn2+(/Sb3+) serving as inter-cluster linkers
Liu, Chengdong; Ding, Yayun; Wang, Xiang; Zhou, Rui; Dalton Transactions  (2022) –; doi:10.1039/D1DT04132K

data_7709566
_publ_section_title
;
 Two new metal-chalcogenide-cluster-based frameworks with single metal
 ions of Zn2+(/Sb3+) serving as inter-cluster linkers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04132K
_journal_year                    2022
_chemical_formula_moiety         'S17 Sb Sn4 Zn4 7 (C6 H16 N3)'
_chemical_formula_sum            'C42 H112 N21 S17 Sb Sn4 Zn4'
_chemical_formula_weight         2314.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2022-01-06
_audit_creation_method
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Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.003(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8345(13)
_cell_length_b                   17.3068(13)
_cell_length_c                   25.268(2)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      2.505
_cell_volume                     7110.9(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.763
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.629
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.8125.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.131
_refine_diff_density_max         3.102
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         13072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0947
_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^)+(0.0462P)^2^+415.0133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10297
_reflns_number_total             13072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04132k2.cif
_cod_data_source_block           MCCF-23
_cod_database_code               7709566
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.648
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
;
_shelx_res_checksum              57572
_shelx_hkl_checksum              40218
_shelx_fab_checksum              13569
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'