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_7719977
_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         'C28 H27.8 Cu N7 O0.4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H30.8 Cl2 Cu N8 O8.4'
_chemical_formula_weight         772.26
_chemical_name_systematic        SNM_MKK_EXP30
_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     iterative
_audit_creation_date             2025-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.205(3)
_cell_angle_beta                 115.840(3)
_cell_angle_gamma                111.233(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3764(10)
_cell_length_b                   12.7856(12)
_cell_length_c                   13.4518(12)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.86
_cell_volume                     1705.5(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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41144
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7557.
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    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0627P)^2^+0.7282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6334
_reflns_number_total             7551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02281a2.cif
_cod_data_source_block           mo_snm_mkk_exp32_0m_a
_cod_original_formula_sum        'C30 H30.80 Cl2 Cu N8 O8.40'
_cod_database_code               7719977
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.882
_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, All O(H,H) groups
2. Restrained distances
 N9-C1A
 1.14 with sigma of 0.02
 C1A-N9
 1.137 with sigma of 0.01
 C1A-C1B
 1.456 with sigma of 0.01
 C1B-N9
 2.593 with sigma of 0.02
 N8-C1C
 1.14 with sigma of 0.02
 C1C-N8
 1.137 with sigma of 0.01
 C1C-C1D
 1.456 with sigma of 0.01
 C1D-N8
 2.593 with sigma of 0.02
 N9-C1B
 2.59 with sigma of 0.04
 N8-C1D
 2.59 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1A-O1A
 with sigma of 0.04
 Cl1-O2 \\sim Cl1A-O2A
 with sigma of 0.04
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O4-O3 \\sim O4A-O3A
 with sigma of 0.04
 O4-O2 \\sim O4A-O2A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N9 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Cl1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N9) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Cl1, O1, O4, O3, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl1A, O3A, O1A, O4A, O2A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N8, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1D, N8, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O3A)=Sof(Cl1A)=Sof(O1A)=Sof(O4A)=Sof(O2A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O4)=Sof(O3)=Sof(O2)=FVAR(1)
 Fixed Sof: O8(0.4) H8A(0.4) H8B(0.4) N9(0.6) C1A(0.6) C1B(0.6) H1BA(0.6)
 H1BB(0.6) H1BC(0.6) N8(0.4) C1C(0.4) C1D(0.4) H1DA(0.4) H1DB(0.4) H1DC(0.4)
6.a Rotating group:
 O8(H8A,H8B)
6.b Ternary CH refined with riding coordinates:
 N1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C25(H25), C28(H28), C26(H26), C22(H22), C27(H27), C19(H19), C15(H15),
 C5(H5), C4(H4), C21(H21), C12(H12), C20(H20), C6(H6), C13(H13), C14(H14)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,
 H1DC)
;
_shelx_res_checksum              68452
_olex2_submission_original_sample_id SNM_MKK_EXP30
_olex2_submission_special_instructions 'No special instructions were received'