Metallo-hydrazones of pyridine–thiophene derivatives: structure–function insight and anticancer evaluation of Co(iii), Ni(ii), Cu(ii), and Zn(ii) complexes
Gautam, Ram Nayan; Shukla, Alok; Jaiswal, Ankesh Kumar; Singh, Anupam; Vishwakarma, Ajay; Kumar, Rajesh; Prasad, L. B.; Butcher, R. J.; Bharty, M. K.; New Journal of Chemistry 50 (2026) 3394–3406; doi:10.1039/D5NJ02095F

data_7064263
_publ_section_title
;
 Metallo-hydrazones of pyridine--thiophene derivatives:
 structure--function insight and anticancer evaluation of Co(iii), Ni(ii),
 Cu(ii), and Zn(ii) complexes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3394
_journal_page_last               3406
_journal_paper_doi               10.1039/D5NJ02095F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C22 H16 N6 Ni O2 S2'
_chemical_formula_sum            'C22 H16 N6 Ni O2 S2'
_chemical_formula_weight         519.24
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-15 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.234(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1550(2)
_cell_length_b                   8.7600(2)
_cell_length_c                   22.4920(5)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.8520
_cell_measurement_theta_min      3.9170
_cell_volume                     2194.37(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.057
_diffrn_reflns_theta_min         3.937
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown-black'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.8211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3091
_reflns_number_total             4308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02095f3.cif
_cod_data_source_block           s11r1l1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064263
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              35947