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_7062970
_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, C H4 O'
_chemical_formula_sum            'C29 H36 Cd2 Cl2 N6 O S2'
_chemical_formula_weight         844.46
_chemical_name_systematic
'bis(\m2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride methanol solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3846(7)
_cell_length_b                   9.4379(3)
_cell_length_c                   16.6623(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.37
_cell_volume                     3294.08(18)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX4 (Bruker AXS, 2018)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Ethyl acetate'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0193P)^2^+14.0489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05532a2.cif
_cod_data_source_block           mo_dcb281_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062970
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              71229
_shelx_hkl_checksum              19680