Functional Mimic of Dioxygen-Activating Centers in Non-Heme Diiron Enzymes: Mechanistic Implications of Paramagnetic Intermediates in the Reactions between Diiron(II) Complexes and Dioxygen
Dongwhan Lee; Brad Pierce; Carsten Krebs; Michael P. Hendrich; Boi Hanh Huynh; Stephen J. Lippard; Journal of the American Chemical Society 124 (2002) 3993–4007; doi:10.1021/ja012251t

data_4114728
_publ_section_title
;
 Functional Mimic of Dioxygen-Activating Centers in Non-Heme Diiron
 Enzymes: Mechanistic Implications of Paramagnetic Intermediates in the
 Reactions between Diiron(II) Complexes and Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3993
_journal_page_last               4007
_journal_paper_doi               10.1021/ja012251t
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C66 H68 Cl2 Fe N O5'
_chemical_formula_weight         1081.96
_chemical_name_common            '[Fe(O2CArTol)(2,4-tBu2C6H3O)(4-tBuC5H4N)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.1780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9762(6)
_cell_length_b                   14.4378(5)
_cell_length_c                   23.7130(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5966.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1864
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37148
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.391
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.492
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          2.080
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                6047
_reflns_number_total             13950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012251t.cif
_cod_data_source_block           1
_cod_database_code               4114728