Mitochondrial and nuclear DNA dual damage induced by 2-(2′-quinolyl)benzimidazole copper complexes with potential anticancer activity
Zhao, Jin'an; Zhi, Shuangcheng; Yu, Huaibin; Mao, Ruina; Hu, Jiyong; Song, Wei; Zhang, Junshuai; RSC Advances 7 (2017) 51162–; doi:10.1039/C7RA09102H

data_7229497
_publ_section_title
;
 Mitochondrial and nuclear DNA dual damage induced by
 2-(2&#x2032;-quinolyl)benzimidazole copper complexes with potential
 anticancer activity
;
_journal_issue                   81
_journal_name_full               'RSC Advances'
_journal_page_first              51162
_journal_paper_doi               10.1039/C7RA09102H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C34 H26 Br Cu N3 P'
_chemical_formula_sum            'C34 H26 Br Cu N3 P'
_chemical_formula_weight         651.00
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1399(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.81614(17)
_cell_length_b                   15.9919(3)
_cell_length_c                   18.4289(3)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9900
_cell_measurement_theta_min      4.5400
_cell_volume                     2876.35(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -61.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3585   77.0000   30.0000 91

  2 omega -113.00  -21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3585  -57.0000  -90.0000 92

  3 omega  -61.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3585   57.0000  150.0000 82

  4 omega   95.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  120.0000 32

  5 omega   43.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 51

  6 omega   75.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 37

  7 omega   57.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 53

  8 omega  142.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 34

  9 omega   93.00  134.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 41

 10 omega   35.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 38

 11 omega  149.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  120.0000 27

 12 omega   38.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 61

 13 omega   40.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 76

 14 omega   55.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 41

 15 omega   88.00  155.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   60.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0909446000
_diffrn_orient_matrix_UB_12      0.0547099000
_diffrn_orient_matrix_UB_13      -0.0543882000
_diffrn_orient_matrix_UB_21      0.0887630000
_diffrn_orient_matrix_UB_22      0.0768344000
_diffrn_orient_matrix_UB_23      0.0234233000
_diffrn_orient_matrix_UB_31      0.0937924000
_diffrn_orient_matrix_UB_32      -0.0195263000
_diffrn_orient_matrix_UB_33      -0.0596367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13100
_diffrn_reflns_theta_full        76.49
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.4135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5049
_reflns_number_total             5915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09102h2.cif
_cod_data_source_block           20161011a
_cod_original_cell_volume        2876.36(9)
_cod_database_code               7229497
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C21(H21), C27(H27), C17(H17), C33(H33), C23(H23), C18(H18), C6(H6),
 C5(H5), C7(H7), C19(H19), C14(H14), C11(H11), C32(H32), C13(H13), C20(H20),
 C30(H30), C29(H29), C26(H26), C12(H12), C24(H24), C31(H31), C3(H3A), C4(H4),
 C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'