Comparison of experimental and computational spin-Hamiltonian parameters for complexes 1–8.

	Exp J (cm−1)	Cal J (cm−1)	Exp |D| (cm−1)	Cal D (cm−1)	Exp g-factors/giso	Calc. g-factors/giso/gx, gy, gz
1	J Ni–Ni = −0.078 (no MX4 guest – fixed for 2–8)	J Ni–Ni = −0.062	1.575 (fixed for 2–8)	−2.25 (E/D = 0.15) for NiII	2.13	g eff = 2.165, 2.171, 2.184
2	J Ni–Mn = −0.041	J Ni–Mn = −0.011	Neglected for MnII	−0.002 (E/D = 0.08) for MnII		g eff = 2.00 for Mn
	J Ni–Ni = −0.078	J Ni–Ni = −0.090
3	J Ni–Fe = −0.068	J Ni–Fe = −0.073	Neglected for FeIII	0.01 (E/D = 0.26) for FeIII		g eff = 2.00 for Fe
	J Ni–Ni = −0.078	J Ni–Ni = −0.074
4	J Ni–Fe = −0.084	J Ni–Fe = −0.085	Neglected for FeIII	−0.07 (E/D = 0.16) for FeIII		g eff = 2.00 for Fe
	J Ni–Ni = −0.078	J Ni–Ni = −0.073
5	J Ni–Co = −0.005	J Ni–Co = +0.012	(Co) 2.37	−6.64 (E/D = 0.30) for CoII		Co: geff = 1.557, 2.086, 6.619
	J Ni–Ni = −0.078	J Ni–Ni = −0.079
6	J Ni–Co = −0.001	J Ni–Co = +0.025	(Co) 6.30	−3.96 (E/D = 0.17) for CoII		Co: geff = 1.038, 1.234, 6.993
	J Ni–Ni = −0.078	J Ni–Ni = −0.076
7	J′ Ni–Ni = −0.476	—	(Ni) 85.5	213.5 (E/D = 0.26) for NiIItet		Nitet: geff = 3.493, 2.864, 1.689
	J Ni–Ni = −0.078
8	J Ni–Cu = −0.062	J Ni–Cu = −0.066	Neglected for CuII	—	(Cu) 2.00	Cu: giso = 2.43
	J Ni–Ni = −0.078	J Ni–Ni = −0.064