Spectroscopic and Catalytic Characterization of a Functional FeIIIFeII Biomimetic for the Active Site of Uteroferrin and Protein Cleavage
Sarah J. Smith; Rosely A. Peralta; Rafael Jovito; Adolfo Horn; Adailton J. Bortoluzzi; Christopher J. Noble; Graeme R. Hanson; Robert Stranger; Vidura Jayaratne; Germán Cavigliasso; Lawrence R. Gahan; Gerhard Schenk; Otaciro R. Nascimento; Angélica Cavalett; Tiago Bortolotto; Guilherme Razzera; Hernán Terenzi; Ademir Neves; Mark J. Riley; Inorganic Chemistry 51 (2012) 2065–2078; doi:10.1021/ic201711p

data_4328303
_publ_section_title
;
 Spectroscopic and Catalytic Characterization of a Functional FeIIIFeII
 Biomimetic for the Active Site of Uteroferrin and Protein Cleavage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2065
_journal_page_last               2078
_journal_paper_doi               10.1021/ic201711p
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H39 B1 F4 Fe2 N5 O6'
_chemical_formula_sum            'C38 H39 B F4 Fe2 N5 O7'
_chemical_formula_weight         876.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-02-07T11:25:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.556(5)
_cell_length_b                   10.7280(10)
_cell_length_c                   20.801(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.267
_cell_measurement_theta_min      10.083
_cell_measurement_wavelength     0.71073
_cell_volume                     3890.8(17)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.04989
_diffrn_orient_matrix_UB_12      -0.03508
_diffrn_orient_matrix_UB_13      -0.036536
_diffrn_orient_matrix_UB_21      0.027632
_diffrn_orient_matrix_UB_22      -0.047921
_diffrn_orient_matrix_UB_23      -0.022351
_diffrn_orient_matrix_UB_31      0.005994
_diffrn_orient_matrix_UB_32      -0.071815
_diffrn_orient_matrix_UB_33      0.032799
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7033
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.167
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                2824
_reflns_number_total             6820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201711p_si_001.cif
_cod_data_source_block           2123ss2
_cod_original_cell_volume        3890.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328303