Comparative solution study of imidazole-derived thiosemicarbazone complexes: effects of methylation and aromatic conjugation on the redox properties, anticancer, and antibacterial activity.
Petrasheuskaya, Tatsiana V.; Kiss, Márton A; Rapta, Peter; Fonay, Csenge; May, Nóra V; Spengler, Gabriella; Frank, Éva; Enyedy, Éva A; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4269–4287; doi:10.1039/d5dt02939b

data_7720255
_publ_section_title
;
 Comparative solution study of imidazole-derived thiosemicarbazone
 complexes: effects of methylation and aromatic conjugation on the redox
 properties, anticancer, and antibacterial activity.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4269
_journal_page_last               4287
_journal_paper_doi               10.1039/d5dt02939b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C6 H9 Cl2 Cu N5 S), O'
_chemical_formula_sum            'C12 H18 Cl4 Cu2 N10 O S2'
_chemical_formula_weight         651.377
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.077(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4545(15)
_cell_length_b                   7.6025(7)
_cell_length_c                   20.508(2)
_cell_measurement_reflns_used    25842
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.430
_cell_measurement_theta_min      3.015
_cell_volume                     2290.6(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53400
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1310.818
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.1911
_refine_diff_density_min         -1.5050
_refine_diff_density_rms         0.4346
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             6.7520
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0768
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.1478
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1748P)^2^+50.3885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3375
_refine_ls_wR_factor_ref         0.3671
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2995
_reflns_number_total             4187
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           CuMeImTSC
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_original_cell_volume        2290.7(4)
_cod_database_code               7720255
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N11(H11), C12(H12a), C14(H14), C15(H15a), N5(H5), N2(H2), N1(H1),
 C4(H4), C5(H5a), C2(H2a)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'