DNA-Cleavage Induced by New Macrocyclic Schiff base Dinuclear Cu(I) Complexes Containing Pyridyl Pendant Arms
Arnau Arbuse; Marc Font; Ma Angeles Martínez; Xavier Fontrodona; Ma José Prieto; Virtudes Moreno; Xavier Sala; Antoni Llobet; Inorganic Chemistry 48 (2009) 11098–11107; doi:10.1021/ic901488j

data_4303702
_publ_contact_author_address
;Institute of Chemical Research of Catalonia (ICIQ)
Av. Pa\"isos Catalans 16, E-43007 Tarragona, Spain
Departament de Qu\'imica
Universitat Aut\`onoma de Barcelona
Ceranyola del Vall\`es
E-0194, Barcelona, Spain.
;
_publ_contact_author_email       allobet@iciq.es
_publ_contact_author_fax         34977920231
_publ_contact_author_name        'Dr Antoni Llobet'
_publ_contact_author_phone       34977920202
_publ_section_title
;
DNA-Cleavage Induced by New Macrocyclic Schiff base Dinuclear Cu(I)
Complexes Containing Pyridyl Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11098
_journal_page_last               11107
_journal_paper_doi               10.1021/ic901488j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H40 Cu2 N8, 2(C F3 O3 S), C2 H3 N '
_chemical_formula_sum            'C40 H43 Cu2 F6 N9 O6 S2'
_chemical_formula_weight         1051.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.323(2)
_cell_angle_beta                 94.852(2)
_cell_angle_gamma                98.578(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7658(11)
_cell_length_b                   13.4453(14)
_cell_length_c                   16.5660(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2199.3(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35011
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                6597
_reflns_number_total             10688
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic901488j_si_002_2.cif
_cod_data_source_block           pr1141g
_cod_database_code               4303702