Anticancer activity: synthesis, characterization and DNA binding of a 1,2,4-triazole-based Zn(ii) complex
Gnanadeepam, Yakkobu; Shankar, Bhaskaran; Tamilselvi, Arunachalam; New Journal of Chemistry 49 (2025) 8215–8224; doi:10.1039/D4NJ05463F

data_7063775
_publ_section_title
;
 Anticancer activity: synthesis, characterization and DNA binding of a
 1,2,4-triazole-based Zn(ii) complex
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8215
_journal_page_last               8224
_journal_paper_doi               10.1039/D4NJ05463F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C14 H12 Cl2 N8 O2 Zn'
_chemical_formula_sum            'C14 H12 Cl2 N8 O2 Zn'
_chemical_formula_weight         460.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2l4m7m
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.373(10)
_cell_angle_beta                 86.466(10)
_cell_angle_gamma                79.435(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3502(19)
_cell_length_b                   14.305(4)
_cell_length_c                   17.919(5)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.0820
_cell_measurement_theta_min      2.8520
_cell_volume                     1848.6(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.448
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       Block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.7048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5964
_reflns_number_total             6494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05463f2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
'Adding full bibliography for 7063775--7063776.cif.'
_cod_original_cell_volume        1848.7(9)
_cod_database_code               7063775
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              59448
_shelx_hkl_checksum              39182