Direct Observation of a Nonheme Iron(IV)-Oxo Complex That Mediates Aromatic C-F Hydroxylation.
Sahu, Sumit; Quesne, Matthew G.; Davies, Casey G.; Dürr, Maximilian; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Jameson, Guy N. L.; de Visser, Sam P.; Goldberg, David P.; Journal of the American Chemical Society 136 (2014) 13542–13545; doi:10.1021/ja507346t

data_4122649
_publ_section_title
;
 Direct Observation of a Nonheme Iron(IV)-Oxo Complex That Mediates
 Aromatic C-F Hydroxylation.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13542
_journal_page_last               13545
_journal_paper_doi               10.1021/ja507346t
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C35 H25 F3 Fe N5 O, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C37 H28 Cl2 F3 Fe N6 O9'
_chemical_formula_weight         884.40
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             902
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_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+3.7079P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5612
_reflns_number_total             6549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507346t_si_003.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 4122648--4122650.cif.'
_cod_original_cell_volume        1814.52(10)
_cod_database_code               4122649
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