Observation of Radical Rebound in a Mononuclear Nonheme Iron Model Complex.
Pangia, Thomas M.; Davies, Casey G.; Prendergast, Joshua R.; Gordon, Jesse B.; Siegler, Maxime A.; Jameson, Guy N. L.; Goldberg, David P.; Journal of the American Chemical Society 140 (2018) 4191–4194; doi:10.1021/jacs.7b12707

data_4131907
_publ_section_title
;
 Observation of Radical Rebound in a Mononuclear Nonheme Iron Model
 Complex.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4191
_journal_page_last               4194
_journal_paper_doi               10.1021/jacs.7b12707
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C37 H32 Fe N4 O2, Cl O4, 0.381(C4 H10 O), O'
_chemical_formula_sum            'C38.52 H35.81 Cl Fe N4 O7.38'
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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
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
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_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0887P)^2^+1.1025P]
 where P=(Fo^2^+2Fc^2^)/3
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_reflns_number_gt                6418
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