book reviews\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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Modern X-ray Analysis on Single Crystals. A Practical Guide. Second edition. By Peter Luger. De Gruyter, 2014. Pp. xi+334. Price EUR 119.95/USD 168.00/GBP 89.99. ISBN 978-3-11-030823-5.

aUniversité de Lorraine, CRM2, UMR 7036, Vandoeuvre-les-Nancy, F-54506, France, and bCNRS, CRM2, UMR 7036, Vandoeuvre-les-Nancy, F-54506, France
*Correspondence e-mail: claude.lecomte@crm2.uhp-nancy.fr

The first edition of this book was widely recognized as one of the best X-ray crystallography books for anyone starting crystallography to learn organic/organometallic single-crystal structure determination. I have recommended this book to most of my students. The book was written in 1980 at the beginning of the automation of crystal structure determination at a time when it was really necessary to understand the basic theory. An excellent review of the book has been published by S. C. Wallwork (1981[Wallwork, S. C. (1981). Acta Cryst. A37, 270.]), andis still up to date for this second edition. Nowadays, modern diffractometers and efficient crystal structure determination and refinement packages allow one to determine most small-molecule crystal structures during one working day, but analysing the structures in terms of accuracy and intermolecular interactions, or solving difficult structures still require a solid theoretical background; reading the second edition of this book is an excellent start.

The major changes in the new edition are as follows:

The very good mathematical background chapter has been moved to an appendix which enables the reader to start directly with crystallography.

A critical description of X-ray micro-sources and synchrotron sources has been added. Professor Luger was one of the first small-molecule crystallographers to use synchrotron radiation for accurate data collection; he very well knows the pros and cons of such an experiment and I really regret that he did not develop more this important topic in the second edition of this book. It would have been much more useful than keeping a still extensive presentation of Weissenberg and precession methods, even though I understand that, for pedagogical reasons, the rotation method should be explained.

The theory on four-circle single-crystal diffractometers is mostly limited to point detector data collection with too little on area detectors, in particular: how to estimate the standard deviations on the intensities? How to estimate weak intensities? How do the black-box data-reduction programs, which the instrumentation companies provide, estimate I(h,k,l) and its associated variance? How to collect really accurate data?

The chapter on least-squares refinement is very clear and useful for a beginner; it would have been interesting to comment more on the goodness of fit (GoF) and its relation to the intensity weighting; an important point missing is a discussion on the GoF at the end of an independent-atom crystal structure refinement, which should not be equal to 1 as the independent-atom model is wrong (see Chapter 9 devoted to electron-density modelling).

Chapter 9 is a new chapter devoted to structure analysis under non-routine conditions which deals with: (i) low-temperature experiments, including neutron diffraction, and crystallization of low-melting-point compounds (applied to NO2 and β-borane), and (ii) structure analysis at high pressure and pressure cells.

Electron-density analysis is a speciality of Professor Luger. The kappa and multipole models are described together with applications to life science. This new part of the book is necessarily limited but is a very good introduction for readers who want to go beyond the spherical-atom model and the bibliography given is exhaustive.

In conclusion, this comprehensive book is very well written and illustrated; it is a book written by a colleague widely recognized in the crystallography community. I recommend it to all structural scientists who are starting out in crystallography and want to understand crystal structure determinations of organic and organometallic structures; it is also an excellent book for professional crystallographers.

References

First citationWallwork, S. C. (1981). Acta Cryst. A37, 270.  CrossRef IUCr Journals Google Scholar

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