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Open AccessArticle

Water Structures and Packing Efficiency in Methylene Blue Cyanometallate Salts

1
EMAT, Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium
2
Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università degli Studi di Parma, Via Parco Area delle Scienze 17/A, 43124 Parma, Italy
*
Authors to whom correspondence should be addressed.
Crystals 2020, 10(7), 558; https://doi.org/10.3390/cryst10070558
Received: 26 May 2020 / Revised: 4 June 2020 / Accepted: 5 June 2020 / Published: 1 July 2020
Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture. View Full-Text
Keywords: methylene blue; water structure; hydrogen bond; crystal packing methylene blue; water structure; hydrogen bond; crystal packing
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MDPI and ACS Style

Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G. Water Structures and Packing Efficiency in Methylene Blue Cyanometallate Salts. Crystals 2020, 10, 558.

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