Double-strand DNA cleavage by copper complexes of 2,2′-dipyridyl with guanidinium/ammonium pendants
He, Juan; Hu, Ping; Wang, Yu-Jia; Tong, Ming-Liang; Sun, Hongzhe; Mao, Zong-Wan; Ji, Liang-Nian; Dalton Transactions  (2008) 3207–3214; doi:10.1039/b801549j

data_7003950
_publ_section_title
;
 Double-strand DNA cleavage by copper complexes of
 2,2&#x2032;-dipyridyl with guanidinium/ammonium pendants
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3207
_journal_page_last               3214
_journal_paper_doi               10.1039/b801549j
_journal_year                    2008
_chemical_formula_sum            'C14 H20 Cl4 Cu N8 O8'
_chemical_formula_weight         633.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.609(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.202(3)
_cell_length_b                   8.9681(13)
_cell_length_c                   15.145(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      -3
_cell_volume                     2334.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       phi
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4360
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.206
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0750P)^2^+3.4879P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                1973
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801549j.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003950