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_7062971
_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, C8 H10'
_chemical_formula_sum            'C36 H42 Cd2 Cl2 N6 S2'
_chemical_formula_weight         918.57
_chemical_name_systematic
'bis(\m2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride m-xylene 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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
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_cell_angle_gamma                91.085(2)
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_cell_length_b                   9.6576(6)
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_cell_measurement_reflns_used    9290
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.52
_cell_volume                     951.27(10)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
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_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      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55715
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/m-xylene'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6607
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_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^)+(0.0164P)^2^+0.4653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             3739
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_dcb274_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_database_code               7062971
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              38968
_shelx_hkl_checksum              7917