Table 2.

Experimental and calculated Mössbauer parameters, electron count, and oxidation state assignment information.

Complex		δ (mm/s)a	|ΔEQ| (mm/s)b	Total d-Electron Count	EANc
1	Exp Calc	1.00 0.98	2.57 2.70	6	16
2	Exp Calc	~0 0.45	– 0.78	5	15
3 (FeC, FeN)	Exp Calc	~0.5, ~0.8 0.47, 0.70	~1.4, ~0.8 0.27, 0.73	13	27
[4-OTf]0 (FeC, FeN)	Exp Calc	0.42, 0.62 0.52, 0.73	1.46, 0.99 1.00, 0.67	12	28
[4]+ (FeC, FeN)	Calc	0.35, 0.66	0.99, 2.44	12	26
A	Exp	0.65	0.32	13	25
B (FeN, Fepy)	Exp	0.48, 0.58	1.31, 0.38	12	28
C (FeN,FeP)	Exp	0.42, 0.55	0.13, 0.12	13	27
D (FeN, FeP)	Exp	0.56, 0.44	1.11, 1.41	13	27

^aEstimated uncertainty of ±0.03 mm/s.

^bEstimated uncertainty of ±0.06 mm/s.

^cEffective atomic number.