. Author manuscript; available in PMC: 2012 May 10.

Published in final edited form as: J Am Chem Soc. 2010 Nov 11;132(48):17118–17129. doi: 10.1021/ja1045428

Table 4.

Selected EXAFS Fitting Results for Species 1, 3, 4, and 6.^a

		Fe–N/O			Fe-O/N			Fe•••S			Fe•••C
Species	fit	n	r	σ²	n	r	σ²	n	r	σ²	n	r	σ²	F^b

1	1	5	2.18	1.6										0.506
	2	6	2.18	2.6										0.558
	3	4	2.19	2.2				1	2.29	2.6				0.436
	4	4	2.19	2.1				1	2.29	2.7	5	3.07	9.7	0.389
											4	*2.99*	*2.3*
	5	4	*2.19*	*2.2*				1	*2.29*	*2.2*	4	*3.16*	*1.0*	*0.312*
											6	*3.54*	*8.1*
3	1	4	2.21	11.8										0.754
	2	5	2.22	24.5										0.770
	3	3	2.19	3.1	1	1.97	1.1							0.582
	4	4	2.19	5.8	1	1.95	0.7							0.605
	5	3	2.19	3.3	1	1.96	1.2	1	3.27	5.5				0.507
	6	3	*2.18*	*3.5*	1	*195*	*0.8*	1	*3.27*	*2.9*	4	*2.97*	*4.6*	*0.378*
4	1	4	2.07	3.8										0.529
	2	5	2.07	5.1										0.531
	3	5	2.06	5.3	1	1.64	4.2							0.443
	4	5	2.06	5.2	0.8^c	1.64	2.7							0.430
	5	5	*2.06*	*5.2*	*0.8*^c	*1.64*	*2.7*				4	*2.96*	*9.3*	*0.411*
6	1	5	2.20	10.4										0.717
	2	4	2.20	4.2	1	1.96	2.3							0.593
	3	4	2.20	4.4	1	1.96	1.9	1	3.29	1.4				0.492
	4	4	*2.18*	*4.5*	1	*1.95*	13	1	*3.28*	*0.7*	4	*2.99*	*4.3*	*0.402*
	5	4	2.18	4.7	1	1.95	1.7				4	2.98	1.6	0.467
											4	3.16	1.4

Fourier transform ranges: 1 k = 2.0 – 15 Å⁻¹ (resolution = 0.12 Å), 3, k = 2.0 – 14 Å⁻¹ (resolution = 0.13 Å), 4, k = 2.0 – 14.95 Å⁻¹ (resolution = 0.12 Å), 5, k = 2.0 – 14.3 Å⁻¹ (resolution = 0.13 Å). r is in units of Å; σ² is in units of 10⁻³ Å². All fits are to unfiltered data.

Goodness-of-fit parameter F defined as [Σk⁶(χ_exPt1-χ_calc)² / Σk⁶χ_exPt1²]^1/2

The value of n for the 1.64-Å shell was fixed at 0.8 for fits 4–4 and 4–5 in view of the fact that the sample was found to contain 80% 4 by UV/Vis spectroscopy.