. Author manuscript; available in PMC: 2008 Sep 8.

Published in final edited form as: Biochemistry. 2006 Jan 17;45(2):427–438. doi: 10.1021/bi052034v

Table 1.

Stretching (ν) and bending (δ) frequencies and isotope shifts (cm⁻¹) for the Fe—C—N fragment in cyanide-bound oxidized P. furiosus 1Fe-SOR

ν(Fe—CN) (Δ¹³C, ¹⁵N, ¹³C¹⁵N, ²H₂O)	δ(Fe—C—N) (Δ¹³C, ¹⁵N, ¹³C¹⁵N, ²H₂O)	ν(C—N) (Δ¹³C, ²H₂O)	<Fe—C—N
471 (−5, −5, −9, +3)	417 (−7, −2, −10, +2)	2111 (−46, +3)	∼175°
383 (−6, −1, −8, 0)^a	497 (−7, 0, −6, 0)^a	2115 (−46, 0) or 2100 (−45, 0)	∼133°
400 (−9, −2, −11, 0)^a	525 (−10, −2, −12, 0)^a	2115 (−46,0) or 2100 (−45, 0)	∼123°

The ν(Fe—CN) and δ(Fe—C—N) modes are kinematically mixed in bent conformations