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_7064262
_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         '2(C22 H16 Co N6 O2 S2), Cl4 Co, 2(H2 O)'
_chemical_formula_sum            'C44 H36 Cl4 Co3 N12 O6 S4'
_chemical_formula_weight         1275.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 97.552(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7079(2)
_cell_length_b                   18.6932(4)
_cell_length_c                   31.4238(5)
_cell_measurement_reflns_used    17059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.6240
_cell_measurement_theta_min      2.8240
_cell_volume                     5070.75(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffr'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffr'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffr'
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.368
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_colour            'dark brown-blue'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.521
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.497
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4690
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02095f3.cif
_cod_data_source_block           s11r1l4co
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7064262
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              48