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. 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 4.

Crystallographic and DFT Structural Parameters for 1.

Crystal Structurea,b DFTa,b Δa
Cu-S 2.25 2.28 0.03
Cu-Cu 3.13 3.13 0.00
S-S 2.69 2.77 0.08
Cu-S-Cu 88.2° 87.7° 0.05°
Cu-N 2.03 2.07 0.04
a

Distances are in Å units.

b

Small deviations in the third decimal have been averaged and rounded to the nearest second decimal.