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_7718144
_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
'C33 H25 Cu N7, 2(Cl O4), 0.5[CH3CN], 0.5[CH3CN]'
_chemical_formula_sum            'C35 H28 Cl2 Cu N8 O8'
_chemical_formula_weight         823.09
_chemical_name_systematic        Mebzimpy-Cu-phen
_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   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                90.791(3)
_cell_angle_beta                 99.831(3)
_cell_angle_gamma                108.495(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1527(7)
_cell_length_b                   14.2703(11)
_cell_length_c                   14.6239(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.54
_cell_volume                     1780.1(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47026
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.993
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
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    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_recrystallization_method
'Using vapour diffusion methode, by dissolving the complex in a acetonitrile and methanol solvent mixture'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1101P)^2^+1.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5994
_reflns_number_total             7817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03379e2.cif
_cod_data_source_block           mo_snm_ir_mebzimpycuphen_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718143--7718145.cif.'
_cod_database_code               7718144
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.937
_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:
 C18(H18), C31(H31), C27(H27), C2(H2), C22(H22), C26(H26), C11(H11), C9(H9),
 C8(H8), C30(H30), C24(H24), C1(H1), C17(H17), C23(H23), C29(H29), C15(H15),
 C7(H7), C6(H6), C16(H16)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17061
_shelx_hkl_checksum              33076
_shelx_fab_checksum              70813
_olex2_exptl_crystal_mounting_method 'onto a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'