Determining the Inherent Selectivity for Carbon Radical Hydroxylation versus Halogenation with Fe<sup>III</sup>(OH)(X) Complexes: Relevance to the Rebound Step in Non-heme Iron Halogenases.
Yadav, Vishal; Rodriguez, Rodolfo J.; Siegler, Maxime A.; Goldberg, David P.; Journal of the American Chemical Society 142 (2020) 7259–7264; doi:10.1021/jacs.0c00493

data_4134672
_publ_section_title
;
 Determining the Inherent Selectivity for Carbon Radical Hydroxylation
 versus Halogenation with Fe<sup>III</sup>(OH)(X) Complexes: Relevance to
 the Rebound Step in Non-heme Iron Halogenases.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
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_journal_paper_doi               10.1021/jacs.0c00493
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C36 H46 Cl2 Fe N5 O, 2(C4 H8 O)'
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;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
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'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+8.1371P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4134669--4134673.cif.'
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;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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