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_7719980
_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 H31 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C32 H31 Cl2 Cu N7 O8'
_chemical_formula_weight         776.096
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-16
_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                 93.252(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2663(7)
_cell_length_b                   20.2627(18)
_cell_length_c                   10.2878(10)
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    172.00
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.22
_cell_volume                     1720.4(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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      172.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9969
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15979
_diffrn_reflns_point_group_measured_fraction_full 0.9431
_diffrn_reflns_point_group_measured_fraction_max 0.9210
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.01
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.6567.
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    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             799.834
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5350
_refine_diff_density_min         -0.3936
_refine_diff_density_rms         0.0713
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_d_res_high            0.7788
_refine_ls_d_res_low             10.1314
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.0237
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.841
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                6046
_reflns_number_total             7030
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02281a2.cif
_cod_data_source_block           mo_SNM_MKK_MePHENCu_0m
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               7719980
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.970(15)
 0.030(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cu1-N8 \\sim Cu1-N1
 with sigma of 0.02
 C1-N8 \\sim C1-N1
 with sigma of 0.02
 C9-N8 \\sim C9-N1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N8: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
N1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H1bc)=Sof(H1bd)=Sof(H9bc)=Sof(H9bd)=Sof(N1)=Sof(H1)=1-FVAR(1)
 Sof(H1aa)=Sof(H1ab)=Sof(H9aa)=Sof(H9ab)=Sof(N8)=Sof(H8)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N8(H8), N1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1aa,H1ab), C1(H1bc,H1bd), C9(H9aa,H9ab), C9(H9bc,H9bd)
6.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C7(H7), C27(H27), C4(H4), C13(H13), C20(H20), C12(H12), C19(H19),
 C23(H23), C14(H14), C6(H6), C15(H15), C5(H5), C22(H22)
6.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C30(H30a,H30b,H30c), C18(H18a,H18b,H18c), C32(H32a,H32b,
 H32c)
;
_olex2_submission_special_instructions 'No special instructions were received'