Bimetallic and trimetallic Cd(II) and Hg(II) mixed-ligand complexes with 1,1-dicyanoethylene-2,2-dithiolate and polyamines: Synthesis, crystal structure, Hirshfeld surface analysis, and antimicrobial study
Adhikari, Suman; Bhattacharjee, Tirtha; Nath, Priyatosh; Das, Arijit; Jasinski, Jerry P.; Butcher, Raymond J.; Maiti, Debasish; Inorganica Chimica Acta 512 (2020) 119877–; doi:10.1016/j.ica.2020.119877

data_1564118
_publ_section_title
;
 Bimetallic and trimetallic Cd(II) and Hg(II) mixed-ligand complexes with
 1,1-dicyanoethylene-2,2-dithiolate and polyamines: Synthesis, crystal
 structure, Hirshfeld surface analysis, and antimicrobial study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119877
_journal_paper_doi               10.1016/j.ica.2020.119877
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C12 H13 Hg2 N7 S4, C8 H13 Hg N5 S2'
_chemical_formula_sum            'C20 H26 Hg3 N12 S6'
_chemical_formula_weight         1228.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.725(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8599(10)
_cell_length_b                   8.3714(6)
_cell_length_c                   26.305(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.54
_cell_volume                     3234.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            7716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_min         2.541
_exptl_absorpt_coefficient_mu    14.627
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs (Shelsrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.662
_refine_diff_density_rms         0.386
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0217P)^2^+130.9619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6749
_reflns_number_total             7716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-512-119877.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564118
_shelx_res_checksum              32486