Oxidative N-Dealkylation of a Carboxylate-Bridged Diiron(II) Precursor Complex by Reaction with O2 Affords the Elusive {Fe2(μ-OH)2(μ-O2CR)}3+ Core of Soluble Methane Monooxygenase Hydroxylase
Dongwhan Lee; Stephen J. Lippard; Journal of the American Chemical Society 123 (2001) 4611–4612; doi:10.1021/ja0100930

data_4115542
_publ_section_title
;
 Oxidative N-Dealkylation of a Carboxylate-Bridged Diiron(II) Precursor
 Complex by Reaction with O2 Affords the Elusive {Fe2(\m-OH)2(\m-O2CR)}3+
 Core of Soluble Methane Monooxygenase Hydroxylase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4611
_journal_page_last               4612
_journal_paper_doi               10.1021/ja0100930
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C48 H50 Fe N2 O4'
_chemical_formula_weight         774.75
_chemical_name_common            '[Fe(O2CarTol)2(tmeda)]'
_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                 110.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4478(4)
_cell_length_b                   19.9561(6)
_cell_length_c                   17.2865(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4015.5(2)
_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 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24856
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.905417
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.823
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+1.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                6629
_reflns_number_total             9231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0100930_1.cif
_cod_data_source_block           2
_cod_database_code               4115542