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Figure 3
X-ray scattering for CHF3 using different q-ranges for structure determination: (a)–(e) The best fit geometry for each qmin (solid) versus the target structure Rtarg (translucent), where q ∈ [qmin, qmax], and qmin = [0, 2, 4, 6, 8] Å−1 and qmax = 12 Å−1. (Top) The IAM best fits to the ab initio X-ray scattering calculated at Rtarg as a function of q-range. The qmin ≥ 2 Å−1 curves are shifted vertically for visibility. (Middle) The percent difference [\%\Delta I(q)] [equation (3)[link]] (solid black line) for the lowest ζtarg structure. For comparison, [\%\Delta I(q\semi{\bf{R}}_{\rm{targ}})] is also shown, using IIAM(q; Rtarg) and Iabinitio(q; Rtarg). (Bottom) Bar chart showing the MAPD [equation (6)[link]] and ζsignal for each value of qmin.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 31| Part 2| March 2024| Pages 303-311
https://doi.org/10.1107/S1600577524000067
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