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_7709565
_publ_section_title
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 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
'O1.52 S93 Sn24 Zn26, 0.48(O) 20(C3 H11 N2) 18(C2 H9 N2)'
_chemical_formula_sum            'C96 H382 N76 O2 S93 Sn24 Zn26'
_chemical_formula_weight         10150.57
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_date             2022-01-06
_audit_creation_method
;
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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.3370(12)
_cell_length_b                   28.3370(12)
_cell_length_c                   87.124(4)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      24.546
_cell_measurement_theta_min      2.245
_cell_volume                     60587(5)
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1468
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            106244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         1.905
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             29832
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7919
_reflns_number_total             12312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04132k2.cif
_cod_data_source_block           MCCF-22
_cod_original_cell_volume        60587(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7709565
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Rigid bond restraints
 Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zn1, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1A(0.25333) O1B(0.08)
;
_shelx_res_checksum              11971
_shelx_hkl_checksum              81412
_shelx_fab_checksum              12749
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'