Table 4. Bond Lengths and Distortion Parameters of the Optimized Geometries of [Fe^III(sal₂323)]⁺ and [Fe^III(4-OMe-sal₂323)]⁺ and the Experimental Structures of 1a and 1a·S for Comparison.

	1a		1a·S		[FeIII(4-OMe-sal2323)]+a		[FeIII(sal2323)]+a
T (K)	100	293	100	293	S = 1/2	S = 5/2	S = 1/2	S = 5/2
Bond Lengths (Å)
Fe–O	1.908(2)	1.923(3)	1.8785(11)	1.8768(10)	1.887	1.958	1.881	1.944
			1.8858(11)	1.8841(10)	1.887	1.958	1.881	1.944
Fe–Nimine	1.982(2)	2.048(4)	1.9514(12)	1.9487(12)	1.922	2.100	1.925	2.126
			1.9545(13)	1.9528(13)	1.922	2.101	1.925	2.126
Fe–Namine	2.051(3)	2.102(4)	2.0154(12)	2.0166(12)	2.045	2.241	2.043	2.240
			2.0171(13)	2.0175(13)	2.045	2.241	2.043	2.239
Distortion Parameters (°)
Σ	34.26	52.06	24.13	25.22	30.24	78.92	30.12	82.71
Θ	127.29	200.78	58.94	63.53	67.22	308.47	67.90	338.89
α	49.39	50.93	44.29	45.89	40.15	66.21	39.24	68.39
τ	30.80	30.02	26.04	25.17	25.36	27.32	25.14	26.95
			26.84	26.10	25.35	27.45	25.20	26.97

^aObtained from the geometry-optimized structures of the [Fe^III(4-OMe-sal₂323)]⁺ and [Fe^III(sal₂323)]⁺. See experimental details for more information.