Aggregation behavior of group 12 complexes of a tripodal mixed NS(thiolato) donor ligand
Sturner, Michelle A.; Thomas, Isla D.; Owusu-Koramoah, Joshua E.; Reynolds, Todd M.; Berry, Steven M.; Butcher, Raymond J.; Bebout, Deborah C.; New Journal of Chemistry 48 (2024) 2547–2557; doi:10.1039/D3NJ05532A

data_7062968
_publ_section_title
;
 Aggregation behavior of group 12 complexes of a tripodal mixed
 NS(thiolato) donor ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2547
_journal_page_last               2557
_journal_paper_doi               10.1039/D3NJ05532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C6 H6'
_chemical_formula_sum            'C34 H38 Cd2 Cl2 N6 S2'
_chemical_formula_weight         890.52
_chemical_name_systematic
'bis(\m2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride benzene solvate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                75.097(2)
_cell_angle_beta                 72.253(2)
_cell_angle_gamma                88.380(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0044(9)
_cell_length_b                   10.0424(10)
_cell_length_c                   10.5406(10)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      19.562
_cell_measurement_theta_min      2.314
_cell_volume                     875.95(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6814
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.894385
_exptl_absorpt_correction_T_min  0.736703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             446
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Benzene'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0152(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0534P)^2^+0.6049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05532a2.cif
_cod_data_source_block           db035m
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_database_code               7062968
_shelx_res_checksum              4273
_shelx_hkl_checksum              80832