Table 1.

Measured and calculated structural parameters and vibrational modes for [K(222)][Fe(TPP)(CN)].^a

	ΔN4b		Fe–CN		(Fe–Np)av
DFT	LS	HS	LS	HS	LS	HS
	0.163	0.618	1.887	2.113	2.012	2.154
X-ray	100 K	400 K	100 K	400 K	100 K	400 K
	0.17	0.45	1.8783(10)	2.108(3)	1.986(7)	2.089(8)
	νFe-C(CN)		δFe-C-N		Doming
DFT	LS	HS	LS	HS	LS	HS
	461	336	413	277	108	90
NRVSc	116 K	290 Kd	116 K	290 K	116 K	290 K
	461	459/322	413	405/277	130	125/108

^aDistance values in A, mode values in cm⁻¹.

^bΔN₄ is the displacement of iron from the mean plane of the four porphyrin nitrogen atoms.

^cν_Fe-C(CN) and doming modes are from OP measurements; δ_Fe-C-N is from IP measurement.

^d290 K measurement shows both LS and HS modes.