Synthesis, characterization, DNA binding, cleavage activity and cytotoxicity of copper(ii) complexes.
Li, Mei-Jin; Lan, Tao-Yu; Cao, Xiu-Hui; Yang, Huang-Hao; Shi, Yupeng; Yi, Changqing; Chen, Guo-Nan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2789–2798; doi:10.1039/c3dt52978a

data_7028468
_publ_section_title
;
 Synthesis, characterization, DNA binding, cleavage activity and
 cytotoxicity of copper(ii) complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2789
_journal_page_last               2798
_journal_paper_doi               10.1039/c3dt52978a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C23 H17 Cu N5 O6'
_chemical_formula_weight         522.96
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4230(19)
_cell_length_b                   24.454(5)
_cell_length_c                   9.2950(19)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      1.07
_cell_volume                     2139.0(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_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      103(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'MarCCD 165 detector'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5902
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.761
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                2904
_reflns_number_total             3302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52978a.txt
_cod_data_source_block           Cuacac-R3
_cod_original_cell_volume        2139.0(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028468