Table 5.

One- and Two-Shell Simulations of Fourier Peak III from the S₀-State Samples

fit #	sample	shell	R (Å)	N	σ2 (Å2)	Δ E 0 b	Φ (×103)	ε2 (×105)
1	S0 grand add	Mn–Mn	3.33	0.5c	0.004	–13	0.28	0.76
2	S0 grand add	Mn–Ca	3.39	0.5c	0.002	–13	0.32	0.87
3	S0 grand add	Mn–Mn	3.35	0.5c	0.002c	–8	0.17	0.46
		Mn–Ca	3.57	0.25c	0.002c
4	S1	Mn–Mn	3.36	0.5c	0.004	–7	0.25	0.36
5	S1	Mn–Ca	3.42	0.5c	0.002	–7	0.28	0.40
6	S1	Mn–Mn	3.37	0.5c	0.002c	–3	0.08	0.11
		Mn–Ca	3.58	0.25c	0.002c

^a Fit parameters and quality-of-fit parameters are described in Materials and Methods.

^bΔE₀ was constrained to be equal for all shells within a fit.

^cParameter fixed in fit.