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_7719978
_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
'C30 H27 Cu N7, 2(Cl O4), 0.5(C4 H6 N2), 1[CH3CN]'
_chemical_formula_sum            'C34 H33 Cl2 Cu N9 O8'
_chemical_formula_weight         830.148
_chemical_name_systematic        SNM_MKK_Exp_29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7413(7)
_cell_length_b                   11.3260(7)
_cell_length_c                   30.914(2)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.31
_cell_volume                     3760.9(4)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            49292
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.6566.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1711.748
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.8475
_refine_diff_density_min         -1.0175
_refine_diff_density_rms         0.1133
_refine_ls_d_res_high            0.7792
_refine_ls_d_res_low             10.1463
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0450
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+3.4773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                2695
_reflns_number_total             4369
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02281a2.cif
_cod_data_source_block           mo_SNM_MKK_EX29_1_0m_a
_cod_original_formula_sum        'C34 H33 Cl2 Cu1 N9 O8'
_cod_database_code               7719978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H18a(0.5) H18b(0.5) H18c(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C4(H4), C13(H13), C15(H15), C7(H7), C6(H6), C5(H5)
3.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C18(H18a,H18b,H18c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 496\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CN] per formula unit 
which account for 88 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'