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_4303701
_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         'C40 H48 Cu2 N8, 2(F6 Sb), C2 H3 N '
_chemical_formula_sum            'C42 H51 Cu2 F12 N9 Sb2'
_chemical_formula_weight         1280.50
_chemical_name_systematic
; 
 ? 
;
_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                 96.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9994(9)
_cell_length_b                   24.7847(18)
_cell_length_c                   16.6745(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4931.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75425
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         6.222
_refine_diff_density_min         -4.130
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         12135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0538P)^2^+18.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                10356
_reflns_number_total             12135
_reflns_threshold_expression     &amp;gt;2sigma(I)
_cod_data_source_file            ic901488j_si_002_1.cif
_cod_data_source_block           2p4461g
_cod_database_code               4303701