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_7720253
_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(C7 H10 Cl Cu N5 S), 0.5(H2 O2), 2(H2 O)'
_chemical_formula_sum            'C14 H25 Cl2 Cu2 N10 O3 S2'
_chemical_formula_weight         643.549
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.284(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.136(4)
_cell_length_b                   6.8880(14)
_cell_length_c                   20.579(5)
_cell_measurement_reflns_used    17137
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      3.070
_cell_volume                     2403.7(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_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      120.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26300
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1313.742
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6836
_refine_diff_density_min         -0.5049
_refine_diff_density_rms         0.1299
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             6.5249
_refine_ls_goodness_of_fit_ref   1.0846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0846
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+5.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                2470
_reflns_number_total             2742
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           CuMe2ImTSC
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_original_cell_volume        2403.7(10)
_cod_database_code               7720253
_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, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2a(0.5)
3.a Riding coordinates:
 O2(H2a), O1(H1a,H1b)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C5(H5a), C4(H4)
3.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'