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_4101749
_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_absolute_configuration ad
_chemical_formula_moiety
'C67 H64 Fe2 N10 O5, 2(Cl O4) , 3(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C70 H74 Cl8 Fe2 N10 O15'
_chemical_formula_weight         1690.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.548(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.497(2)
_cell_length_b                   22.823(3)
_cell_length_c                   13.582(2)
_cell_measurement_reflns_used    16804
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     3672.6(9)
_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    DirectMethod
_diffrn_detector_area_resol_mean 14.46
_diffrn_measured_fraction_theta_full 0.8558
_diffrn_measured_fraction_theta_max 0.8558
_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  0.030
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42419
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details ' Flack '
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     925
_refine_ls_number_reflns         13479
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00176|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                13479
_reflns_number_total             13479
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja063987zsi20060606_093929.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value ' ad ' changed to 'ad'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_formula_sum        'C70 H74 Cl8 Fe2 N10 O15 '
_cod_database_code               4101749