. Author manuscript; available in PMC: 2012 Nov 2.

Published in final edited form as: J Am Chem Soc. 2011 Oct 6;133(43):17180–17191. doi: 10.1021/ja111323m

Table 1.

EXAFS Least Squares Fitting Results for Crystalline 1.

Coordination/Path	R(Å)^a	σ²(Å²)^b	E₀ (eV)	F^c
2 Cu-N	2.00	248
2 Cu-S	2.24	281
2 Cu-Cu	3.11	829	−3.38	0.18
2 Cu-C	2.84	129
4 Cu-C-N^e	3.02	129^d
8 Cu-C-N^e	4.42	640

The estimated standard deviations for the distances are in the order of ± 0.02 Å.

The σ² values are multiplied by 10⁵.

Error is given by Σ[(χ_obsd − χ_calcd)² k⁶]/Σ[(χ_obsd)²k⁶].

The σ² value for the the Cu-C (single scattering) and Cu-C-N (multiple scattering) paths were fixed to be the same value.