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Chemistry Software – Crystallographic resources

Unfortunately, it is often impossible to obtain the underlying anisotropic displacement parameters ADPs for hydrogen atoms, due to their low X-ray scattering power, and sometimes no ADPs can be refined at all even for heavier atoms. In these cases, it would seem advantageous to estimate ADPs by first-principles techniques, and indeed such ab initio ORTEP plots have become available very recently.

Here, we test this young method for a representative set of hydrogen-bonded molecular crystals: first, we study urea CON 2 H 4 as a well-known benchmark, then, its all-nitrogen analogue guanidine CN 3 H 5 ; finally, we move on to rubidium guanidinate RbCN 3 H 4 as a specimen with pronounced ionic interactions.

We observe excellent agreement between experiment and theory for the hydrogen-bonded systems urea and guanidine at low temperature, whereas high-temperature data for guanidine deviate visibly, and the more salt-like RbCN 3 H 4 may suffer from a less-than-ideal description even at 12 K.

Both are discussed in depth as there are possible solutions and directions for further research. Deringer, R. Stoffel, A. Togo, B. Eck, M. Meven and R. To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page. If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Fetching data from CrossRef. This may take some time to load. Loading related content. Jump to main content. Jump to site search. You do not have JavaScript enabled.

Please enable JavaScript to access the full features of the site or access our non-JavaScript page. Issue 47, From the journal: CrystEngComm. Volker L. Deringer , a Ralf P. You have access to this article.

Please wait while we load your content Something went wrong. Try again? Cited by. Download options Please wait Article type Paper. Submitted 07 Aug Accepted 21 Oct First published 21 Oct Download Citation. Request permissions. Social activity. Search articles by author Volker L. Ralf P. Atsushi Togo. Bernhard Eck. Martin Meven. Richard Dronskowski.

ORTEP-3 for Windows

 
 
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