C-H Bond Oxidation Catalyzed by an Imine-Based Iron Complex: A Mechanistic Insight.
Olivo, Giorgio; Nardi, Martina; Vìdal, Diego; Barbieri, Alessia; Lapi, Andrea; Gómez, Laura; Lanzalunga, Osvaldo; Costas, Miquel; Di Stefano, Stefano; Inorganic chemistry 54 (2015) 10141–10152; doi:10.1021/acs.inorgchem.5b01500

data_4346433
_publ_section_title
;
 C-H Bond Oxidation Catalyzed by an Imine-Based Iron Complex: A
 Mechanistic Insight.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10141
_journal_page_last               10152
_journal_paper_doi               10.1021/acs.inorgchem.5b01500
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C26 H26 Fe N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H26 F6 Fe N6 O6 S2'
_chemical_formula_weight         776.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.797(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.332(8)
_cell_length_b                   14.479(8)
_cell_length_c                   20.801(11)
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.32
_cell_volume                     3706(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.713148
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1613P)^2^+0.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.3008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3318
_reflns_number_total             8088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01500_si_002.cif
_cod_data_source_block           dv006_sq_s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346433
_shelxl_version_number           2013-3
_shelx_res_checksum              44942
_shelx_hkl_checksum              11770
_shelx_fab_checksum              30304