Cluster Self-Assembly and Anion Binding by Metal Complexes of Non-Innocent Thiazolidinyl-Thiolate Ligands
Riffel, Madeline N.; Siegel, Lukas; Oliver, Allen Grayson; Tsui, Emily Y.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01339H

data_7710457
_publ_section_title
;
 Cluster Self-Assembly and Anion Binding by Metal Complexes of
 Non-Innocent Thiazolidinyl-Thiolate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01339H
_journal_year                    2022
_chemical_formula_moiety
'2(C39 H54 N9 S6 Zn3), 5(N O3), C F3 O3 S, 6(C2 H3 N)'
_chemical_formula_sum            'C91 H126 F3 N29 O18 S13 Zn6'
_chemical_formula_weight         2780.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                78.421(2)
_cell_angle_beta                 79.935(2)
_cell_angle_gamma                77.547(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3083(6)
_cell_length_b                   13.1828(9)
_cell_length_c                   22.5513(15)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.72
_cell_volume                     2903.7(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2021)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.630
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+5.2787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13148
_reflns_number_total             14444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01339h2.cif
_cod_data_source_block           mr2189
_cod_database_code               7710457
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.774
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
_shelx_res_checksum              71196
_shelx_hkl_checksum              97528