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_7720249
_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         'C5 H7 N5 S, H2 O'
_chemical_formula_sum            'C5 H9 N5 O S'
_chemical_formula_weight         187.226
_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             2025-01-28
_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                 104.371(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8579(5)
_cell_length_b                   11.2199(4)
_cell_length_c                   7.0701(3)
_cell_measurement_reflns_used    28499
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      30.450
_cell_measurement_theta_min      3.120
_cell_volume                     834.36(7)
_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      111(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27511
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             392.744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.5065
_refine_diff_density_min         -0.2679
_refine_diff_density_rms         0.0866
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             5.8458
_refine_ls_goodness_of_fit_ref   1.0716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0716
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0334P)^2^+0.7861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1852
_reflns_number_total             1913
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           ImTSC
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_database_code               7720249
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1c,H1d)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C4(H4), C2(H2a), C5(H5a)
2.c X=CH2 refined with riding coordinates:
 N1(H1a,H1b)
;
_olex2_submission_special_instructions 'No special instructions were received'