Table 1.

Experimental Mössbauer parameters, spin states and Fe•••Fe distances for sMMO and the model complexes.^a

	MMOHred	MMOHox	MMOHQ	1	2	3	4
ΔEQ[mm/s]	2.93/1.71	1.67	0.42	0.71	-	2.09	0.92/1.92
δ [mm/s]	1.26/1.35	0.49	0.15	0.44	-	0.04	−0.03/0.00
Stot (Sloc)	4 (2,2)	0 (2,2)	0 (2,2)	0 (5/2,5/2)	0 (5/2,5/2)	0 (1,1)	2 (1,1)
Fe•••Fe (Å) (DFT)	3.4–3.46 b	3.11–3.34c	2.6–2.8 d	2.80	3.14	2.73	3.29
Fe•••Fe (Å) (experimental)	3.4 e	3.1 f	2.46 g	2.792 h	3.02 h	2.71 h	3.32 i

^aAll values presented in this table correspond to the current study except otherwise with the corresponding references:

^b(11),

^c(9),

^d(11–12, 14, 28–31),

^e(6 ),

^f(8),

^g( 13),

^h(17), and

ⁱ( 41).