. Author manuscript; available in PMC: 2012 Apr 6.

Published in final edited form as: J Am Chem Soc. 2011 Jan 25;133(6):1814–1823. doi: 10.1021/ja106550u

Table 1.

Spin Hamiltonian Parameters for PrPf2 Components 2 and 3 and for Cu-Im

	component 2^a	component 2^b	component 3^a	component 3^b	Cu-Im^c
no. of nitrogens	2	2	4	4	4
g_x	2.056	2.054	2.060	2.057	2.048
g_y	2.067	2.061	2.060	2.067	2.059
g_z	2.258	2.282	2.240	2.269	2.261
A_x^Cu (10⁻⁴ cm⁻¹)	4.9	5.8	10.6	8.3	17.9
A_y^Cu (10⁻⁴ cm⁻¹⁾	6.6	5.5	11.1	7.4	19.7
A_z^Cu (10⁻⁴ cm⁻¹)	168	176	182	191	188
χ^d (deg)	0	45	0	46	0
ρ^d (deg)	0	0	0	−2	0
τ^d (deg)	0	0	0	−13	0
A_x^N (10⁻⁴ cm⁻¹)	8.1	8.9	13.1	13.7	13.0
A_y^N (10⁻⁴ cm⁻¹)	11.7	12.0	14.0	15.3	14.8
A_z^N (10⁻⁴ cm⁻¹)	11.4	10.8	12.7	10.9	12.2
Δ(x)^d (10⁻⁴ cm⁻¹)	3.3	3.3	5.4	5.4	6.4
Δ(y)^d (10⁻⁴ cm⁻¹)	3.3	3.3	5.4	5.4	6.4
Δ(z)^d (10⁻⁴ cm⁻¹)	4.1	4.1	4.7	4.7	5.3
σg_x/g_x^d	0.004	0.004	0.004	0.004	0.005
σg_y/g_y^d	0.004	0.004	0.004	0.004	0.005
σg_z/g_z^d	0.003	0.003	0.002	0.002	0.001
σA_x^d (10⁻⁴ cm⁻¹)	3.0	3.0	5.1	5.1	2.2
σA_y^d (10⁻⁴ cm⁻¹)	3.0	3.0	5.1	5.1	2.2
σA_z^d (10⁻⁴ cm⁻¹)	5.6	5.6	5.2	5.2	5.7

These are the best fits with the assumption of collinear g and A.

The value for g_|| was fixed to the value obtained at X-band.

Parameters were taken from ref 45.

Euler angles and strains are defined in full in XSophe and ref 56.