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Crystals 2019, 9(3), 159;

A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions

Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Rozvojová 135, 165 02 Prague, Czech Republic
Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, 166 10 Prague, Czech Republic
Author to whom correspondence should be addressed.
Received: 25 February 2019 / Revised: 13 March 2019 / Accepted: 14 March 2019 / Published: 19 March 2019
(This article belongs to the Special Issue NMR Crystallography)
PDF [5701 KB, uploaded 19 March 2019]


A general procedure of crystal packing reconstruction using a certain number of intermolecular interactions is introduced and demonstrated on the crystal structure of l-histidine·HCl·H2O. Geometric restrictions based on intermolecular interactions are used for formation of a molecular pair as a basic repetitive motif of the crystal packing. The geometric restrictions were applied gradually within a supervised procedure, narrowing the scope of possible arrangement of two adjacent molecules. Subsequently, a pair of histidine molecules was used for construction of a molecular chain. The chain formed contained translation information on histidine molecules in one dimension, which coincided with one of the cell parameters. Furthermore, the periodicity in the second and third dimensions can be accomplished by chain assembly into sheets (2D), and sheets can be arranged into the final 3D structure. For this purpose, the rest of the available intermolecular interactions could be used to control the mutual assembly of molecular chains and sheets. Complete molecular packing would enable derivation of standard crystallographic parameters that can be used for verification of the structural model obtained. However, the procedure described for construction of the whole 3D structure from molecular chains was not attempted, and is only briefly outlined here. The procedure described can be employed especially when standard crystallographic parameters are not available and traditional methods based on X-ray diffraction fail. View Full-Text
Keywords: NMR crystallography; intermolecular interactions; geometry restraints; crystal lattice NMR crystallography; intermolecular interactions; geometry restraints; crystal lattice

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Hejtmánek, V.; Dračínský, M.; Sýkora, J. A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions. Crystals 2019, 9, 159.

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