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. 2007 Dec 19;104(52):20713–20718. doi: 10.1073/pnas.0708516105

Table 1.

EXAFS fitting results for 2b

Complex FeInline graphicO/N
 FeInline graphicN/O
 FeInline graphicFe
 FeInline graphicC
 GOF
n r Δσ2 n r Δσ2 n r Δσ2 n r Δσ2
2b 6 1.94 11.7 1,249
2 1.78 1.7 4 1.97 1.7 806
2 1.76 2.0 4 1.96 2.4 1 2.72 1.7 364
2 1.77 2.8 4 1.97 2.7 1 2.73 0.7 6 2.93 4.4 196
1c* 1.83 (av) 2.02 (av) 2.683 (1) 2.86 (av)

Fourier-transformed range k = 2–14 Å−1 (resolution 0.13 Å). r is in unit of Å. Δσ2 is 10−3 Å2. The first shell was fit using scatterers with oxygen parameters, whereas the second employed nitrogen parameters; however, backscatters differing by Z = 1 cannot be distinguished by EXAFS. GOF, goodness of fit proportional to the sum of the squares of the differences between the experimental and fitted data.

*1c, [FeIIIFeIV(μ-O)2(Lc)2] (ClO4)3; crystallographic data from ref. 14.