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. Author manuscript; available in PMC: 2015 Jun 30.
Published in final edited form as: J Am Chem Soc. 2002 Sep 25;124(38):11417–11428. doi: 10.1021/ja012555f

Table 3.

EXAFS Data Refinements for 2, 2-MeOH, and 2-MeCN

2 (in CH2Cl2) 2-MeOH 2-MeCN
NN+O 3 Na 3 N + 1 Ob 4 N
rN+O (Å) 2.000 ± 0.018c 2.033 ± 0.016 2.017 ± 0.016
σN+O (Å)d 0.075 ± 0.030 0.093 ± 0.025 0.108 ± 0.019
NS 2 S 2 S 2 S
rS (Å) 2.117 ± 0.015 2.179 ± 0.021 2.179 ± 0.010
σS (Å) 0.070 ± 0.019 0.093 ± 0.025 0.067 ± 0.012
BVS 4.09 ± 0.13e 4.07 ± 0.14 4.28 ± 0.09
ε2 2.2 2.0 0.7
a

The number of N and S scatterers was held fixed at the values shown.

b

For 2-MeOH, an oxygen scatterer was included with its r and σ constrained to be the same as for the nitrogen shell.

c

Uncertainty range is for ε2 no more than 1.0 greater than the minimum value reported.

d

σ2, the Debye–Waller disorder parameter, was refined. The best-fit values and uncertainty ranges were converted to σ values because the uncertainty ranges were more symmetrical when expressed in σ rather than σ2.

e

Uncertainty range determined by mapping ε2 in a series of refinments in which BVS was fixed to a value (4.00, for instance) and rN+O and the two σ parameters were refined, while rS was constrained to be consistent with the fixed BVS.