Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases.
Gordon, Jesse B.; McGale, Jeremy P.; Prendergast, Joshua R.; Shirani-Sarmazeh, Zahra; Siegler, Maxime A.; Jameson, Guy N. L.; Goldberg, David P.; Journal of the American Chemical Society 140 (2018) 14807–14822; doi:10.1021/jacs.8b08349

data_4133071
_publ_section_title
;
 Structures, Spectroscopic Properties, and Dioxygen Reactivity of
 5-&#x00A0;and 6-Coordinate Nonheme Iron(II) Complexes: A Combined
 Enzyme/Model Study of Thiol Dioxygenases.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14807
_journal_page_last               14822
_journal_paper_doi               10.1021/jacs.8b08349
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H27 F3 Fe N4 O3 S2'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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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)
Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            colorless
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_exptl_crystal_size_min          0.16
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_refine_ls_number_reflns         4854
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_refine_ls_R_factor_all          0.0324
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_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^)+(0.0248P)^2^+1.4657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4273
_reflns_number_total             4854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08349_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133071
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