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. Author manuscript; available in PMC: 2008 Sep 15.
Published in final edited form as: J Am Chem Soc. 2007 May 17;129(23):7427–7438. doi: 10.1021/ja071364v

Table 3.

Geometric parameters for {FeO2}8 unit of Fe-IPNS-ACV-O2 and related model complex

Geometric Parameter Fe-IPNS-ACV-O2 Optimized Complex Fe-[Me3TACN]-O2-(N3)2 Optimized Complex
Fe-O 1.87 Å 1.88 Å
O-O 1.31 Å 1.29 Å
Fe-S 2.33 Å N/A
Fe-O-O 134° 130°