DNA interactions and <i>in vitro</i> anticancer evaluations of pyridine-benzimidazole-based Cu complexes.
Hu, Jiyong; Liao, Chunli; Mao, Ruina; Zhang, Junshuai; Zhao, Jin'an; Gu, Zhenzhen; MedChemComm 9 (2018) 337–343; doi:10.1039/c7md00462a

data_7121055
_publ_section_title
;
 DNA interactions and <i>in vitro</i> anticancer evaluations of
 pyridine-benzimidazole-based Cu complexes.
;
_journal_issue                   2
_journal_name_full               MedChemComm
_journal_page_first              337
_journal_page_last               343
_journal_paper_doi               10.1039/c7md00462a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.5(C76 H56 Br6 Cu4 N12 O2)'
_chemical_formula_sum            'C38 H28 Br3 Cu2 N6 O'
_chemical_formula_weight         951.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.517(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7938(3)
_cell_length_b                   19.0133(15)
_cell_length_c                   14.1848(8)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.3410
_cell_measurement_theta_min      3.9460
_cell_volume                     2568.2(3)
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega -103.00  -14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2335  -37.0000    0.0000 89

  2 omega  -96.00   -4.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2335  125.0000  150.0000 92

  3 omega -116.00  -89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -111.0000 -180.0000 27

  4 omega  -31.00   16.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000  -60.0000 47

  5 omega  117.00  144.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -180.0000 27

  6 omega   39.00  105.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 66

  7 omega   51.00  143.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   60.0000 92

  8 omega   35.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 55

  9 omega   52.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 47

 10 omega   64.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -180.0000 28

 11 omega   41.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 39

 12 omega   87.00  114.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 27

 13 omega  139.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 35

 14 omega   40.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 51

 15 omega   79.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1599487000
_diffrn_orient_matrix_UB_12      -0.0090575000
_diffrn_orient_matrix_UB_13      -0.0154472000
_diffrn_orient_matrix_UB_21      -0.0234167000
_diffrn_orient_matrix_UB_22      0.0694085000
_diffrn_orient_matrix_UB_23      -0.0576265000
_diffrn_orient_matrix_UB_31      -0.0043020000
_diffrn_orient_matrix_UB_32      -0.0409595000
_diffrn_orient_matrix_UB_33      -0.0943795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.319
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45500
_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_density_diffrn    1.230
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1176P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2583
_reflns_number_total             5450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7md00462a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7121054--7121055.cif.'
_cod_database_code               7121055
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.741
_shelx_estimated_absorpt_t_min   0.587
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C11(H11), C4(H4), C2(H2), C3(H3), C9(H9), C18(H18),
 C16(H16), C8(H8), C10(H10), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'