Hydration Control in Molecular Salts Through Counterion Selection [dataset]

Hall, Amy V.; Holleb, Henry A. (Durham University); Martinez-Bulit, Pablo (Cambridge Crystallographic Data Centre); Cruz-Cabeza, Aurora J. (Durham University); Pridmore, Natalie E. (Durham University)

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Hydration Control in Molecular Salts Through Counterion Selection [dataset] Open Access

Predicting when and why molecular salts form hydrates has remained a significant problem in solid-state chemistry, despite its impact on the stability and performance of industrially relevant materials. Here, we identify counterion charge localization as a key determinant of hydrate formation in molecular salts, providing a framework for predicting and controlling solid-state hydration. By analyzing over 31,000 crystal structures and performing electron density calculations, we show that delocalized counterion charge suppresses hydrate formation, while localized charge promotes it. This principle makes hydration propensity a more tuneable property (from ~80% to <10%) through considered counterion selection. Guided by these insights and the ΔpKa rule, we experimentally demonstrate rational control of hydration in salts of 4-aminoacetanilide. Our results establish a direct link between molecular electrostatics and crystallization outcomes, affording predictive design of molecular salts with tailored hydration behavior.

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Resource type: Dataset
Contributors: Creator: Holleb, Henry A. ¹
Cruz-Cabeza, Aurora J. ¹
Pridmore, Natalie E. ¹
Hall, Amy V.
Martinez-Bulit, Pablo ²

¹ Durham University
² Cambridge Crystallographic Data Centre
Funder: Cambridge Crystallographic Data Centre
Engineering and Physical Sciences Research Council
Research methods
Other description: Data files in GCD and Spartan format.
Keyword: Molecular salts
Crystal engineering
Subject: Solid state chemistry
Physical sciences--Research
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Identifier: ark:/32150/r2h128nd79r
doi:10.15128/r2h128nd79r
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created

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Depositor: H.A. Holleb
Date Uploaded: 29 May 2026, 07:05:34
Date Modified: 9 June 2026, 11:06:16
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