Table 2.

Comparison of Observed and Calculated Structural Parameters for High-Spin Iron(II) Porphyrinates

Complex	<Fe–Np >a,b	Fe–Axb	AN4b	ϕ c	ref.
[Fe(TPP)(2-MeHIm)]–Obsd	2.073 (9)	2.127	0.32	24	10
–Calcd	2.090 (8)	2.183	0.35	18.3	twd
[Fe(TPP)(2-MeIm–)]––Obsd	2.118 (13)	2.056	0.56	23.4	12
–Calcd	2.119 (17)	2.048	0.50	1	twd
–Calcd-fixed	2.118 (16)	2.051	0.51	23	twd
[Fe(TPP)Cl]––Obsd	2.113 (19)	2.340	0.56	–	twd
–Calcd	2.119 (19)	2.300	0.51	–	twd

^aAverage value.

^bValue in Å.

^cDihedral angle between imidazole plane and closest Fe–N_p vector, value in degrees.

^dThis work.