Roles of Iron Complexes in Catalytic Radical Alkene Cross-Coupling: A Computational and Mechanistic Study.
Kim, Dongyoung; Rahaman, S. M. Wahidur; Mercado, Brandon Q.; Poli, Rinaldo; Holland, Patrick L.; Journal of the American Chemical Society 141 (2019) 7473–7485; doi:10.1021/jacs.9b02117

data_4128702
_publ_section_title
;
 Roles of Iron Complexes in Catalytic Radical Alkene Cross-Coupling: A
 Computational and Mechanistic Study.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7473
_journal_page_last               7485
_journal_paper_doi               10.1021/jacs.9b02117
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H38 Fe2 O10'
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_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_res_checksum              20399
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