Comprehensive Design, Synthesis of Methyl Substituted Benzimidazole-based Mononuclear Copper(II) Complexes and Evaluation of DNA Cleavage and ROS-induced Apoptosis
Kumawat, Manoj Kumar; Mathur, Shobhit; Rathnam, Sharan Shanmuga Vuppaladadium; Jangra, Jitender; Roy, Anindya; Maji, Somnath; Dalton Transactions  (2026) –; doi:10.1039/D5DT02281A

data_7719979
_publ_section_title
;
 Comprehensive Design, Synthesis of Methyl Substituted Benzimidazole-based
 Mononuclear Copper(II) Complexes and Evaluation of DNA Cleavage and
 ROS-induced Apoptosis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02281A
_journal_year                    2026
_chemical_formula_moiety         'C32 H27 Cu N9, 2(Cl O4)'
_chemical_formula_sum            'C32 H27 Cl2 Cu N9 O8'
_chemical_formula_weight         800.06
_chemical_name_systematic        SNM_MKK_EXP34
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.732(4)
_cell_angle_beta                 88.201(3)
_cell_angle_gamma                86.873(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3672(9)
_cell_length_b                   11.7373(12)
_cell_length_c                   13.8620(14)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.116
_cell_measurement_theta_min      2.408
_cell_volume                     1673.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker apex photon IV'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_min         1.968
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.7848.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0648P)^2^+1.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5059
_reflns_number_total             7424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02281a2.cif
_cod_data_source_block           mo_snm_mkk_exp34_6
_cod_database_code               7719979
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C29(H29), C22(H22), C7(H7), C27(H27), C4(H4), C28(H28),
 C5(H5), C12(H12), C6(H6), C13(H13), C14(H14), C15(H15), C32(H32), C31(H31)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              83358
_olex2_exptl_crystal_mounting_method 'Nylone Loop'
_olex2_submission_original_sample_id SNM_MKK_EXP34
_olex2_submission_special_instructions 'No special instructions were received'