A novel o-vanillin Fe(III) complex catalytically active in C‒H oxidation: Exploring the magnetic exchange interactions and spectroscopic properties with different DFT functionals
Nesterova, Oksana V.; Vassilyeva, Olga; Skelton, Brian W.; Bieńko, Alina; Pombeiro, Armando J. L.; Nesterov, Dmytro; Dalton Transactions  (2021) –; doi:10.1039/D1DT02366G

data_7708427
_publ_section_title
;
 A novel o-vanillin Fe(III) complex catalytically active in C--H
 oxidation: Exploring the magnetic exchange interactions and spectroscopic
 properties with different DFT functionals
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02366G
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 Cl Fe O7'
_chemical_formula_sum            'C16 H16 Cl Fe O7'
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;
2019-04-09 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.4129P] where P=(Fo^2^+2Fc^2^)/3'
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