New mechanistic insight into intramolecular arene hydroxylation initiated by (μ-1,2-peroxo)diiron(iii) complexes with dinucleating ligands.
Sekino, Mio; Furutachi, Hideki; Tasaki, Kyosuke; Ishikawa, Takanao; Mori, Shigeki; Fujinami, Shuhei; Akine, Shigehisa; Sakata, Yoko; Nomura, Takashi; Ogura, Takashi; Kitagawa, Teizo; Suzuki, Masatatsu; Dalton transactions (Cambridge, England : 2003) 45 (2015) 469–473; doi:10.1039/c5dt04088d

data_7037412
_publ_section_title
;
 New mechanistic insight into intramolecular arene hydroxylation initiated
 by (\m-1,2-peroxo)diiron(iii) complexes with dinucleating ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              469
_journal_page_last               473
_journal_paper_doi               10.1039/c5dt04088d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C38.5 H44 Cl F6 Fe2 N6 O8.5 S2'
_chemical_formula_weight         1052.06
_chemical_name_systematic        1-H
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.152(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.032(3)
_cell_length_b                   13.852(2)
_cell_length_c                   20.379(4)
_cell_measurement_reflns_used    21868
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4513.6(14)
_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_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 14.46
_diffrn_measured_fraction_theta_full 0.9857
_diffrn_measured_fraction_theta_max 0.9857
_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  0.032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10614
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2160.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.07
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6913
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                6913
_reflns_number_total             10181
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            c5dt04088d2.cif
_cod_data_source_block           '_1-H'
_cod_depositor_comments
'Adding full bibliography for 7037412--7037413.cif.'
_cod_original_cell_volume        4513(1)
_cod_original_formula_sum        'C38.50 H44 Cl F6 Fe2 N6 O8.50 S2 '
_cod_database_code               7037412