Neutron Diffraction Structures Of Water In Crystalline Hydrates Of Metal Salts

Document Type



John Wiley


Faculty of Health, Engineering and Science


School of Natural Sciences


This article was originally published as : Chandler, G. S., Wajrak, M. and Khan, R. N. (2015), Neutron diffraction structures of water in crystalline hydrates of metal salts. Acta Crystallographica Section B, 71: 275–284. doi: 10.1107/S2052520615005387. Original article available here


Neutron diffraction structures of water molecules in crystalline hydrates of metal salts have been collected from the literature up to December 2011. Statistical methods were used to investigate the influence on the water structures of the position and nature of hydrogen bond acceptors and cations coordinated to the water oxygen. For statistical modelling the data were pruned so that only structures with oxygen as hydrogen acceptors, single hydrogen bonds, and no more than two metals or hydrogens coordinated to the water oxygen were included. Multiple linear regression models were fitted with the water OH bond length and bond angle as response variables. Other variables describing the position and nature of the acceptors and ions coordinated to the waters were taken as explanatory variables. These variables were sufficient to give good models for the bond lengths and angles. There were sufficient structures involving coordinated Mg or Cu for a separate statistical modelling to be done for these cases.