Errors and pitfalls in single crystal structure analysis

Kiel, Germany, July 2003

[attendees] Participants at the First Kiel Workshop on 'Errors and Pitfalls in Single Crystal Structure Analysis'.
The First Kiel Workshop on 'Errors and Pitfalls in Single Crystal Structure Analysis' was held July 14-16 in Kiel, Germany.

X-ray diffraction on single crystals is one of the most common and precise methods of structure determination. The relatively small experimental expenditure for a routine X-ray structure analysis as well as the revolution in data processing has led to an enormous spread of this method in recent years. However, sometimes problems occur that impede data collection or structure solution or yield an unusual structural model. Even if a structure seems to be successfully determined, errors might have occurred which are difficult to detect. All these problems were addressed at the First Kiel Workshop which took place from 14-16 July 2003 at the University of Kiel in Northern Germany. Only participants were admitted who had already gained some practical experience with structure determination. The workshop was organized by Christian Näther from the Institute of Inorganic Chemistry (Kiel) together with Michael Bolte and Ernst Egert from the Institute of Organic Chemistry and Chemical Biology at the Goethe-University (Frankfurt am Main) as a common activity of the German Crystallographic Association (DGK) and the German Chemical Society (GDCh).

The workshop was divided into five topics: problems with the determination of the crystal system, the Laue symmetry and the space group; problems with structure solution; problems during structure refinement; twinning; precision, accuracy and assessment of the quality of a structure determination. Each topic was dealt with during half a day starting with introductory lectures. Then the participants had to tackle structural problems using standard software as described in detail in the workshop manual. Finally the solutions were discussed with the whole group.

Assessment by the participants afterwards was unequivocally positive and we still receive e-mails with nice comments. For example, a two-year old structure was recently solved with the knowledge acquired in the course.

Further information is available at (unfortunately only in German like the course itself).

Christian Näther, Michael Bolte and Ernst Egert