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_7718143
_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         '2(C31 H25 Cu N7), 4(Cl O4), [+ solvents]'
_chemical_formula_sum            'C64 H59 Cl4 Cu2 N15 O19'
_chemical_formula_weight         1611.14
_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             2024-12-02
_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                80.736(3)
_cell_angle_beta                 84.755(3)
_cell_angle_gamma                82.120(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9566(9)
_cell_length_b                   13.6649(12)
_cell_length_c                   29.392(3)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.36
_cell_volume                     3508.0(6)
_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 1.000
_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  0.1390
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            110906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.770
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.7649.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method
'Using vapour diffusion methode, by dissolving the complex in a mixture of acetonitrile and methanol'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.074
_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     887
_refine_ls_number_reflns         15497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0824P)^2^+1.6283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8519
_reflns_number_total             15497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03379e2.cif
_cod_data_source_block           mo_snm_ir_mebzimpycubpy_3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718143--7718145.cif.'
_cod_database_code               7718143
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C33(H33), C40(H40), C18(H18), C53(H53), C42(H42), C22(H22),
 C49(H49), C46(H46), C17(H17), C38(H38), C47(H47), C32(H32), C48(H48), C62(H62),
  C28(H28), C37(H37), C7(H7), C2(H2), C39(H39), C24(H24), C54(H54), C31(H31),
 C10(H10), C11(H11), C23(H23), C55(H55), C8(H8), C15(H15), C16(H16), C56(H56),
 C9(H9), C1(H1), C30(H30), C29(H29), C61(H61), C59(H59), C60(H60)
1.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 528\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per formula unit 
which account for 104 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56103
_shelx_hkl_checksum              25017
_shelx_fab_checksum              29216
_olex2_exptl_crystal_mounting_method 'onto a nylon loop'
_olex2_submission_original_sample_id SNM-IR-Mebzimpy-Cu-phen
_olex2_submission_special_instructions 'No special instructions were received'