Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III) complex: a functional model for toluene monooxygenase.
Yamashita, Mai; Furutachi, Hideki; Tosha, Takehiko; Fujinami, Shuhei; Saito, Wataru; Maeda, Yonezo; Takahashi, Kenji; Tanaka, Koji; Kitagawa, Teizo; Suzuki, Masatatsu; Journal of the American Chemical Society 129 (2007) 2–3; doi:10.1021/ja063987z

data_4101748
_publ_section_title
;
 Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III)
 complex: a functional model for toluene monooxygenase.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2
_journal_page_last               3
_journal_paper_doi               10.1021/ja063987z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C54 H54 Fe2 N10 O3, 2(Cl O4)'
_chemical_formula_sum            'C54 H54 Cl2 Fe2 N10 O11'
_chemical_formula_weight         1201.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.861(8)
_cell_angle_beta                 67.120(6)
_cell_angle_gamma                82.632(9)
_cell_formula_units_Z            2
_cell_length_a                   11.7500(9)
_cell_length_b                   14.469(1)
_cell_length_c                   17.551(1)
_cell_measurement_reflns_used    12129
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2700.3(3)
_computing_cell_refinement       CRYSTALClEAR
_computing_data_collection       CRYSTALClEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9618
_diffrn_measured_fraction_theta_max 0.9618
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22979
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1244.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8809
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                8809
_reflns_number_total             11888
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja063987zsi20060606_093929.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C54 H54 Cl2 Fe2 N10 O11 '
_cod_database_code               4101748