Synthesis, crystal structure, DNA-binding properties, cytotoxic and antioxidation activities of several ternary copper(II) complexes with a new reduced Schiff base ligand
Jiaa, Lei; Shib, Jie; Sunb, Zhi-hong; Lia, Fei-fei; Wanga, Yuan; Wua, Wei-na; Wang, Qin; Inorganica Chimica Acta 391 (2012) 121–129; doi:10.1016/j.ica.2012.05.014

data_1507916
_publ_section_title
;
 Synthesis, crystal structure, DNA-binding properties, cytotoxic and
 antioxidation activities of several ternary copper(II) complexes with a
 new reduced Schiff base ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              121
_journal_page_last               129
_journal_paper_doi               10.1016/j.ica.2012.05.014
_journal_volume                  391
_journal_year                    2012
_chemical_formula_sum            'C41 H46 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1060.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5259(6)
_cell_length_b                   18.6643(10)
_cell_length_c                   11.6372(7)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.18
_cell_volume                     2274.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15394
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   'multi-scan, (SADABS, Bruker, 2001)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0832P)^2^+0.5439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                4140
_reflns_number_total             5231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-391-121-129.cif
_cod_data_source_block           8039
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1507916