Dinuclear Cd(ii), Mn(ii) and Cu(ii) complexes derived from (anthraquinone-1-diyl) benzoate: DNA binding and cleavage studies
Liu, Lin; Zhang, Gong-Ming; Zhu, Ru-Gang; Liu, Yong-Hui; Yao, Hui-Meng; Han, Zheng-Bo; RSC Adv. 4 (2014) 46639–; doi:10.1039/C4RA07997C

data_7218293
_publ_section_title
;
 Dinuclear Cd(ii), Mn(ii) and Cu(ii) complexes derived from
 (anthraquinone-1-diyl) benzoate: DNA binding and cleavage studies
;
_journal_issue                   87
_journal_name_full               'RSC Adv.'
_journal_page_first              46639
_journal_paper_doi               10.1039/C4RA07997C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C94 H70 Cu2 N2 O20'
_chemical_formula_weight         1674.62
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.142(9)
_cell_angle_beta                 71.824(8)
_cell_angle_gamma                86.856(9)
_cell_formula_units_Z            1
_cell_length_a                   11.554(9)
_cell_length_b                   12.053(9)
_cell_length_c                   15.546(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1987(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.8101
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+1.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                5934
_reflns_number_total             6907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07997c2.cif
_cod_data_source_block           3
_cod_database_code               7218293