Oxidative Cleavage of DNA by a New Ferromagnetic Linear Trinuclear Copper(II) Complex in the Presence of H2O2/Sodium Ascorbate
M. González-Álvarez; G. Alzuet; J. Borrás; B. Macías; A. Castiñeiras; Inorganic Chemistry 42 (2003) 2992–2998; doi:10.1021/ic020611n

data_4313528
_publ_contact_author
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    Prof. Dr. Alfonso Casti\~neiras
    Universidad de Santiago de Compostela
    Departamento de Quimica Inorganica
    Campus Universitario Sur
    E-15706 Santiago de Compostela (Spain)

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_publ_contact_author_email       qiac01@usc.es
_publ_contact_author_fax         +34-981547163
_publ_contact_author_phone       +34-981594636
_publ_section_title
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 Oxidative Cleavage of DNA by a New Ferromagnetic Linear Trinuclear
 Copper(II) Complex in the Presence of H2O2/Sodium Ascorbate
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2992
_journal_page_last               2998
_journal_paper_doi               10.1021/ic020611n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H26 Cu3 N4 O10 S2'
_chemical_formula_weight         809.25
_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                 91.222(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9329(12)
_cell_length_b                   13.7791(16)
_cell_length_c                   11.0195(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1507.9(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART CCD-1000'
_diffrn_measurement_method       'phi & 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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8472
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'Sheldrick (1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                1642
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020611n.cif
_cod_data_source_block           00vjb03
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4313528