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_7063776
_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         'C7 H6 N4 O'
_chemical_formula_sum            'C7 H6 N4 O'
_chemical_formula_weight         162.16
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2lxn7f
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.819(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.49280(10)
_cell_length_b                   9.4925(3)
_cell_length_c                   14.3453(5)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    298.69(18)
_cell_measurement_theta_max      26.3960
_cell_measurement_theta_min      2.5690
_cell_volume                     739.13(4)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.69(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -8.00  86.00   0.50    3.00    --   16.22  45.00 -30.00  188
  2  \w    -10.00  90.00   0.50    3.00    --   16.22  30.00  60.00  200
  3  \w     16.00  77.00   0.50    3.00    --   16.22-135.00 103.00  122
  4  \w    -37.00  22.00   0.50    3.00    --  -14.97 -94.00  30.00  118
  5  \w    -37.00  22.00   0.50    3.00    --  -14.97 -94.00 -60.00  118
  6  \w     15.00  76.00   0.50    3.00    --   16.22-134.00 -77.00  122
  7  \w    -37.00  22.00   0.50    3.00    --  -14.97 -94.00-120.00  118
  8  \w    -54.00  -6.00   0.50    3.00    --   16.22 -45.00 -90.00   96
  9  \w     -8.00  86.00   0.50    3.00    --   16.22  45.00-150.00  188
 10  \w    -74.00 -15.00   0.50    3.00    --  -14.97 134.00 -10.00  118
 11  \w    -85.00  10.00   0.50    3.00    --  -14.97 -45.00 -60.00  190
 12  \w    -57.00  41.00   0.50    3.00    --   16.22 -30.00 150.00  196
 13  \w    -75.00 -62.50   0.50    3.00    --  -14.97 135.00 168.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127530000
_diffrn_orient_matrix_UB_12      -0.0541504000
_diffrn_orient_matrix_UB_13      0.0344764000
_diffrn_orient_matrix_UB_21      0.0116984000
_diffrn_orient_matrix_UB_22      0.0514758000
_diffrn_orient_matrix_UB_23      0.0362673000
_diffrn_orient_matrix_UB_31      -0.1295038000
_diffrn_orient_matrix_UB_32      -0.0006848000
_diffrn_orient_matrix_UB_33      -0.0010844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.874
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69663
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0675P)^2^+0.0661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1322
_reflns_number_total             1534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05463f2.cif
_cod_data_source_block           exter202
_cod_depositor_comments
'Adding full bibliography for 7063775--7063776.cif.'
_cod_database_code               7063776
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.978
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C3(H3), C1(H1), C2(H2)
;
_shelx_res_checksum              31251
_shelx_hkl_checksum              49845
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.538