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_1564119
_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         'C14 H20 Cd2 N8 S4'
_chemical_formula_sum            'C14 H20 Cd2 N8 S4'
_chemical_formula_weight         653.42
_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                 110.285(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9071(12)
_cell_length_b                   8.8713(8)
_cell_length_c                   12.1692(11)
_cell_measurement_reflns_used    2490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0450
_cell_measurement_theta_min      4.1190
_cell_volume                     1104.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.983
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow-orange'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       chunk
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.286
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3285
_reflns_number_total             4513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-512-119877.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564119
_shelx_res_checksum              93957
_shelx_hkl_checksum              62086