Table 2.

Experimental ¹H and ²⁷Al hyperfine coupling components and quadrupolar coupling constants used for the simulations of HYSCORE and ENDOR spectra in Fig. 2.

Nucleus			aiso	T1	T2	T3	[α, β, γ]	e2qQ/h	[α’, β’, γ’]
1H	Hydrated	H(1)	−1.5 ± 0.2	−4.0 ± 0.3	−6.0 ± 0.2	10 ± 0.8	[0, 90, 0] ± 10
		H(2)	0.3 ± 0.2	−3.0 ± 0.2	−4.0 ± 0.3	7.0 ± 0.5	[0, 20, 0] ± 5
		H(3)	−0.8 ± 0.2	−0.4 ± 0.3	−0.4 ± 0.3	−0.8 ± 0.3	[0, 50, 0] ± 20
	Part. hydrated	H(4)	−2.2 ± 0.2	−4.0 ± 0.3	−7.0 ± 0.2	11 ± 0.8	[0, 85, 0] ± 5
27Al	Hydrated	Al(1)	−2.3 ± 0.2	−1.0 ± 0.2	−1.0 ± 0.2	2.0 ± 0.4	[0, 0, 0] ± 5	≤4	[0, 20, 0] ± 5
	Dehydrated	Al(2)	−3.0 ± 0.5	2.0 ± 0.2	2.0 ± 0.2	−4.0 ± 0.3	[0, 0, 0] ± 5	11 ± 5	[0, 90, 0] ± 5

All hyperfine interactions are given in units of MHz, while angles are in degrees.