Benzimidazole-based mononuclear polypyridyl Cu(II) complexes: DNA binding, cleavage, and <i>in vitro</i> antiproliferative studies.
Roy, Indrajit; Mathur, Shobhit; Deb, Sourav; Rathnam, Sharan Shanmuga Vuppaladadium; Tuti, Nikhil; Shaji, Unnikrishnan Paruthiyezhath; L, Karthikeyan; Roy, Anindya; Maji, Somnath; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6386–6401; doi:10.1039/d4dt03379e

data_7718145
_publ_section_title
;
 Benzimidazole-based mononuclear polypyridyl Cu(II) complexes: DNA
 binding, cleavage, and <i>in vitro</i> antiproliferative studies.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6386
_journal_page_last               6401
_journal_paper_doi               10.1039/d4dt03379e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H29 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C35 H29 Cl2 Cu N7 O8'
_chemical_formula_weight         810.09
_chemical_name_systematic        Mebimpy-Cu-Me2phen
_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_creation_date             2024-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.119(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4155(9)
_cell_length_b                   15.0657(10)
_cell_length_c                   18.0834(10)
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.51
_cell_volume                     3573.5(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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0883
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57556
_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         27.215
_diffrn_reflns_theta_min         1.776
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_recrystallization_method 'Using vapour diffusion method'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+5.3483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4786
_reflns_number_total             7922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03379e2.cif
_cod_data_source_block           mo_snm_ir_mebimpycupen_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718143--7718145.cif.'
_cod_database_code               7718145
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C20(H20), C9(H9), C17(H17), C18(H18), C12(H12),
 C19(H19), C10(H10), C11(H11), C24(H24), C25(H25), C34(H34), C31(H31), C32(H32),
  C35(H35)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c), C30(H30a,H30b,H30c)
;
_shelx_res_checksum              84971
_shelx_hkl_checksum              38139
_olex2_exptl_crystal_mounting_method 'mounted onto a nylon loop'
_olex2_submission_original_sample_id Mebimpy-Cu-Me2phen
_olex2_submission_special_instructions 'No special instructions were received'