Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases and Hydrolases
Renata E. H. M. B. Osório; Rosely A. Peralta; Adailton J. Bortoluzzi; Vicente R. de Almeida; Bruno Szpoganicz; Franciele L. Fischer; Hernán Terenzi; Antonio S. Mangrich; Karen Mary Mantovani; Dalva E. C. Ferreira; Willian R. Rocha; Wolfgang Haase; Zbigniew Tomkowicz; Ademir dos Anjos; Ademir Neves; Inorganic Chemistry 51 (2012) 1569–1589; doi:10.1021/ic201876k

data_4328165
_publ_contact_author_address
;
    Depto. de Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)37216888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)37216844
_publ_section_title
;
 Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of
 Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases
 and Hydrolases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1569
_journal_page_last               1589
_journal_paper_doi               10.1021/ic201876k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C41 H57 Cl2 Cu2 N5 O13'
_chemical_formula_weight         1025.90
_chemical_name_systematic
;
 ?
;
_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           'SHELXL97 and manual editing'
_cell_angle_alpha                66.485(6)
_cell_angle_beta                 68.511(6)
_cell_angle_gamma                72.333(7)
_cell_formula_units_Z            4
_cell_length_a                   15.041(1)
_cell_length_b                   18.556(1)
_cell_length_c                   20.663(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.22
_cell_measurement_theta_min      9.67
_cell_volume                     4836.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.2020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17443
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         16884
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.2336
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                7240
_reflns_number_total             16884
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201876k_si_001.cif
_cod_data_source_block           Complex_1
_cod_original_cell_volume        4836.2(5)
_cod_database_code               4328165