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Figure 2
A comparison of (a) fAl′B&K(ZAl = 13, 0.05 Å2 ≤ BAl ≤ 2.0 Å2, E0 = 200 keV, 0 Å−1 ≤ s ≤ 6 Å−1) and (b) fAl′local(ZAl = 13, 0.05 Å2 ≤ BAl ≤ 2.0 Å2, E0 = 200 keV, 0 Å−1 ≤ s ≤ 6 Å−1) after fitting equation (5[link]) to the former. The parameters producing the best fit of equation (5[link]) to fAl′B&K calculated by the ATOM subroutine are a = 0.048395, b = 0.51240, c = 1.49948, d = 1.69455, f = 0.0122095, g = 2.00334 and h = 0.8985707. The difference map (c) is shown with a colour scale that spans magnitudes ten times smaller than those in the individual images of fAl′B&K and fAl′local. Graph (d) compares fAl′B&K and fAl′local along the black locus in (a) and (b) at s = 0 [as in Figs. 1[link](a) and 1[link](b)], and graph (e) compares fAl′B&K and fAl′local along the coloured loci at BAl corresponding to T = 10 K, T = 90 K, T = 293 K and T = 573 K as in Fig. 1[link](c), but only over the range 0 Å−1 ≤ s ≤ 3 Å−1 as values beyond s = 3 Å are vanishingly small.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 5| October 2025| Pages 1665-1676
https://doi.org/10.1107/S160057672500545X
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