Table 1. Comparison of the Mössbauer Parameters of the 3Fe-Cluster of the LS Monothiolated Intermediate to Those of Cuboidal [3Fe–4S]⁰ Clusters.

species		δ (mm/s)	ΔEQ (mm/s)	η	β (deg)a	A (MHz)	ref
Ec LS monothiolated intermediateb	FeIII	0.31	–0.55	–2	16	+13.8, +16.2, +16.2	this work
	Fe22.5	0.44	0.98	0.4	25	–19.1, −19.1, −15.7
[3Fe–4S]0 cluster of D. gigas ferredoxin IIc	FeIII	0.32	–0.52	–2	16	+13.7, +15.8, +17.3	(65)
	Fe22.5	0.46	1.47	0.4	20	–20.5, −20.5, −16.4
[3Fe–4S]0 cluster of A. vinelandii ferredoxin (pH 6)c	FeIII	0.29	–0.47	0.8	20	+15.0, +14.0, +17.3	(85)
	Fe22.5	0.47	1.41	1.1	24	–21.0, −25.0, −14.3
		0.47	1.41	0.2	24	–19.0, −22.0, −16.7
[3Fe–4S]0 cluster of A. vinelandii ferredoxin (pH 8.5)c	FeIII	0.29	–0.47	5	27	+16.0, +14.0, +17.2	(85)
	Fe22.5	0.47	1.41	1	19	–19.0, −27.0, −16.7
		0.47	1.41	0	19	–20.0, −22.0, −16.7
[3Fe–4S]0 cluster of beef heart aconitase	FeIII	0.30	0.49	nd	nd	nd	(64)
	Fe22.5	0.45	1.34	nd	nd	nd
[3Fe–4S]0 cluster of human MOCS1A	FeIII	0.28	0.56	nd	nd	nd	(66)
	Fe22.5	0.47	1.44	nd	nd	nd

^aEuler angle that rotates the electric field gradient tensor into the frame of the zero-field splitting tensor.

^bMössbauer spectra were calculated for S = 2 with g_S=2 = (2.0, 2.0, 2.0), D_S=2 = −4.0 cm^–1, and (E/D)_S=2 = 0.23.

^cMössbauer spectra were calculated for S = 2 with g_S=2 = (2.0, 2.0, 2.0), D_S=2 = −2.5 cm^–1, and (E/D)_S=2 = 0.23.