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_7720254
_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         'C14 H20 Fe N10 S2, C H4 O, Cl'
_chemical_formula_sum            'C15 H24 Cl Fe N10 O S2'
_chemical_formula_weight         515.854
_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     dual
_audit_creation_date             2025-01-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.489(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1353(7)
_cell_length_b                   14.3233(4)
_cell_length_c                   15.9141(5)
_cell_measurement_reflns_used    142369
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      3.020
_cell_volume                     4585.4(3)
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            229198
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   numerical
_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    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             2143.193
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.7405
_refine_diff_density_min         -0.7321
_refine_diff_density_rms         0.1386
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             6.7468
_refine_ls_goodness_of_fit_ref   1.0769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0769
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0455P)^2^+10.1691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9002
_reflns_number_total             10506
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           FeMe2ImTSC
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_database_code               7720254
_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
2.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N1(H1), C11(H11), C1(H1a), C9(H9), C8(H8), C2(H2), C4(H4), N16(H16),
 N11(H11a), C29(H29), C28(H28), C24(H24), C22(H22), C31(H31), C21(H21)
2.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C7(H7a,H7b,H7c), C14(H14a,H14b,H14c),
 C34(H34a,H34b,H34c), C27(H27a,H27b,H27c), C33(H33a,H33b,H33c), C26(H26a,H26b,
 H26c), C35(H35a,H35b,H35c), C15(H15a,H15b,H15c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2a), O1(H1b)
;
_olex2_submission_special_instructions 'No special instructions were received'