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_7720252
_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         '0.5(C14 H20 N10 S2), Cl'
_chemical_formula_sum            'C7 H10 Cl N5 S'
_chemical_formula_weight         231.710
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_Int_Tables_number      36
_audit_creation_date             2025-01-29
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6090(9)
_cell_length_b                   21.973(3)
_cell_length_c                   6.9687(8)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      7.460
_cell_measurement_theta_min      3.220
_cell_volume                     1012.0(2)
_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)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromato'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10290
_diffrn_reflns_point_group_measured_fraction_full 0.9730
_diffrn_reflns_point_group_measured_fraction_max 0.9675
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       needle
_exptl_crystal_F_000             481.323
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.1058
_refine_diff_density_min         -0.3437
_refine_diff_density_rms         0.1213
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.64(3)
_refine_ls_d_res_high            0.7706
_refine_ls_d_res_low             6.3289
_refine_ls_goodness_of_fit_ref   1.0821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0821
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.7439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.931
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              9
_reflns_limit_l_min              -8
_reflns_number_gt                1188
_reflns_number_total             1222
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           Me2ImTFCl
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_original_sg_symbol_Hall     ' C 2c -2'
_cod_database_code               7720252
_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. Others
 Fixed Sof: H7a(0.5) H7b(0.5) H7c(0.5) H6a(0.5) H6b(0.5) H6c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), C4(H4a), C5(H5a)
3.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'