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Figure 5
Refined X—H bond lengths (Å) versus DELU 1,2-restraint sigmas (Å2) for –NH3+, –COOH, and –NH functional groups, under a mild ISOR restraint. The respective reference X—H bond distances from neutron diffraction (Allen & Bruno, 2010View full citation) are given as blue lines. The visual appearance of the ADPs for the two extreme choices of DELU sigmas are given as inserts in the plots. The values chosen as optimum compromise between flexibility and acceptable shape of the ADPs are given in the plots (in Å2), and the corresponding ADP shapes above the plots. Similar plots for the DELU 1,3-restraint sigmas are given in Fig. S8.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 81| Part 5| October 2025| Pages 484-497
https://doi.org/10.1107/S2052520625006110
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