. Author manuscript; available in PMC: 2013 Mar 5.

Published in final edited form as: Inorg Chem. 2012 Feb 23;51(5):2917–2929. doi: 10.1021/ic2021726

Table 3.

Mössbauer parameters of complex 1 evaluated with the effective S = ½ Hamiltonian, eq 3, and comparison with related diiron(II,III) clusters whose parameters were previously reported.

		A_x/g_nβ_n (T)	A_y/g_nβ_n (T)	A_z/g_nβ_n (T)	ΔE_Q (mm/s)	η	δ (mm/s)	Ref
1^a	Fe^II/Fe_B	26.6^b	25.8	20.3	3.06	0.25	1.11	This work
1^a	Fe^III/Fe_A	−57.6	−43.3	−47.0	0.52	1.0	0.46	This work
MIOX(II/III)·MI ^a,^c	Fe^II	26.5^d	22.5	11.6	2.68	0.3	1.12	²⁹
MIOX(II/III)·MI ^a,^c	Fe^III	−43.1^d	−55.8	−53.4	1.11	7.2 ^f	0.49	²⁹
uteroferrin(II,III)	Fe^II	24.1	9.4	28.0	2.68	0.3	1.24	⁶²
uteroferrin(II,III)	Fe^III	−43.2	−27.9	−64.8	−1.85	0	0.54	⁶²
uteroferrin(II,III) phosphate	Fe^II	N.A.	N.A.	N.A.	2.75	N.A.	1.22	⁶²
uteroferrin(II,III) phosphate	Fe^III	N.A.	N.A.	N.A.	0.76	N.A.	0.54	⁶²
methane monooxygenase hydroxylase component ^e	Fe^II	24.8	26.4	12.9	2.5	0	1.24	⁶³
methane monooxygenase hydroxylase component ^e	Fe^III	−50.0	−53.6	−45.6	−1.3	1.00	0.53	⁶³

g-values for 1: g_x = 1.75, g_y = 1.88, g_z = 1.96; for MIOX(II,III)·MI: g₁ = 1.81, g₂ = 1.81, g₃ = 1.95 ref ²⁹. The latter g-values have been labeled with numerals to indicate that their relationship with the molecular frame has not been specified.

Parameters of complex 1 were generated as described in the text.

Mössbauer features of MIOX(II,III) were poorly resolved. See ref ²⁹.

The relationship between the (x,y,z) coordinates of the Fe^II and Fe^III sites has not been determined.

We have changed the order of g_i and a_i values and units of a_i values from what were reported in ref ⁶³ for the purpose of comparison.

Reported in the A tensor frame for the Fe^III site.