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_7062969
_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         'C14 H16 Cl Hg N3 S'
_chemical_formula_sum            'C14 H16 Cl Hg N3 S'
_chemical_formula_weight         494.40
_chemical_name_systematic
;         
(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)mercury(ii) chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 96.284(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5678(13)
_cell_length_b                   7.6751(8)
_cell_length_c                   16.4006(18)
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      20.187
_cell_measurement_theta_min      2.332
_cell_volume                     1572.5(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11184
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.630
_exptl_absorpt_coefficient_mu    10.083
_exptl_absorpt_correction_T_max  0.75365
_exptl_absorpt_correction_T_min  0.25436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Acetonitrile/Triethylamine'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+5.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3426
_reflns_number_total             3746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05532a2.cif
_cod_data_source_block           hgbmpsm
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062969
_shelx_res_checksum              32341
_shelx_hkl_checksum              24063