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_7037413
_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            'C79 H88 F12 Fe2 N12 O17 S4'
_chemical_formula_weight         1945.55
_chemical_name_systematic        3-H
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.340(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.486(5)
_cell_length_b                   11.386(3)
_cell_length_c                   34.356(7)
_cell_measurement_temperature    103(2)
_cell_volume                     8789(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_laue_measured_fraction_full 0.906
_diffrn_reflns_laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23561
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       needle
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     1026
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+20.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             7208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04088d2.cif
_cod_data_source_block           tazaki11
_cod_depositor_comments
'Adding full bibliography for 7037412--7037413.cif.'
_cod_original_cell_volume        8789(3)
_cod_database_code               7037413
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2014-3
_shelx_res_checksum              75356