Functional Superoxide Dismutase Mimics. Structural Characterization and Magnetic Exchange Interactions of Copper(II)-N-Substituted Sulfonamide Dimer Complexes
R. Cejudo-Marín; G. Alzuet; S. Ferrer; J. Borrás; A. Castiñeiras; E. Monzani; L. Casella; Inorganic Chemistry 43 (2004) 6805–6814; doi:10.1021/ic049718w

data_4311788
_publ_contact_author
;
      Santiago Garc\'ia-Granda
      Departamento de Qu\'imica F\'isica y Anal\'itica
      Facultad de Qu\'imica
      Universidad de Oviedo
      Avda. Juli\'an Claver\'ia, 8
      33071 Oviedo
      Spain
;
_publ_contact_author_email       sgg@sauron.quimica.uniovi.es
_publ_contact_author_fax         '0034 98 5103125'
_publ_contact_author_phone       '0034 98 5103477'
_publ_section_title
;
 Functional Superoxide Dismutase Mimics. Structural Characterization and
 Magnetic Exchange Interactions of Copper(II)-N-Substituted Sulfonamide
 Dimer Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6805
_journal_page_last               6814
_journal_paper_doi               10.1021/ic049718w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C10 H10 N2 O2 S2'
_chemical_formula_sum            'C10 H10 N2 O2 S2'
_chemical_formula_weight         254.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 110.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.21320(7)
_cell_length_b                   6.5384(3)
_cell_length_c                   13.68250(5)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      1.475
_cell_volume                     1109.83(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinoski & Minor 1997)
;
_computing_molecular_graphics    'ORTEP3(Farrugia, 1997)'
_computing_publication_material  'WINGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Direct Methods using SHELXL-86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '96mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3307
_diffrn_reflns_theta_full        69.69
_diffrn_reflns_theta_max         69.69
_diffrn_reflns_theta_min         6.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (PARKIN et al., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                1911
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049718wsi20040304_101648_5.cif
_cod_data_source_block           roc6
_cod_database_code               4311788