11th Course : Static and Dynamic Implications of Precise Structural Information

24 May to 6 June 1985


Directors : Aldo Domenicano, Rome and Peter Murray-Rust, Greenford

Purpose of the Course

It is more than sixty years since the discovery of the X ray diffraction by crystals, and crystallography has since established an ever widening sphere of influence in science. The solving of crystal structure has had an increasing impact in many fields - for example physics, chemistry, biology, materials science, medicine, metallurgy, mineralogy and geology.

Postgraduate courses at the "Ettore Majorana" Centre for Scientific Culture periodically review the advancement of crystallography. They usually concentrate on interdisciplinary frontier topics.

This 11th Course is aimed at bringing together specialists from different fields involved in precise structural work. It will show how the structural chemist may benefit from using a variety of techniques.

Crystallographers now produce a large amount of accurate structural information which is not always analysed and presented in the most useful way for those in other disciplines. Conversely,structural data obtained by other methods (including theoretical calculations) are sometimes ignored or misused by crystallographers.

Crystallographers are not always aware of the role of the potential energy surface, of the interplay between molecular motion and geometry, and of the problems of defining an interatomic distance. They do not generally deal with ill-conditioned or under-determined problems, nor have to combine data from different techniques.

Other structural chemists may not be fully aware of the increase in amount and precision of present crystallographic data. Some of the systematic errors of the X-ray diffraction methods can be treated, or are not necessarily as serious as sometimes thought. Nor, in many cases, does the crystal environment seriously affect molecular geometry.

The course will be mostly run as a school; however, since meetings that cover all techniques of structure determination are not common, there will be occasions when a workshop approach will be more valuable. Potential misconceptions, experimental difficulties or inconsistencies, and other problems will be disucssed in depth. A central purpose of the course will be the stimulation of mutual understanding and the promotion of future collaborations.

Topics (scientific sequence) and LECTURERS (alphabetic)

An interdisciplinary approach to molecular structure F. H.ALLEN, University of Cambridge, UK
The potential energy surface N. L. ALLINGER, University of Georgia, Athens, USA
Minimisation, refinement and constraints J. BERNSTEIN, Ben-Gurion University, Israel
Neutron diffrection H.-B. BUERGI, University of Bern, Switzerland
X-Ray data collection and treatment J. K. BURDETT, University of Chicago, USA
The role of electron density in X-ray analysis P. DIEHL, University of Basel, Switzerland
Thermal motion in crystals A: DOMENICANO, University of Rome, Italy
Microwave spectroscopy I. HARGITTAI, Academy of Sciences, Budapest, Hungary
Gas-phase electron diffraction F.L. HIRSHFELD, Weizmann Institute, Rehovot, Israel
NMR and precise molecular geometry K. KUCHITSU, University of Tokyo, Japan
Quantum mechanical prediction of geometry G. A. JEFFREY, University of Pittsburgh, USA
Empirical force fields P. MURRAY-RUST, Glaxo Research, Greenford, UK
Retrieval and analysis of precise structural information from data files J. S. ROLLETT, University of Oxford, UK
The role of precise structural information in P. SEILER, ETH Zuerich, Switzerland
.......(i.) Organic chemistry M. SIMONETTA, University of Milan, Italy
.......(ii.) Inorganic chemistry K. N. TRUEBLOOD, UCLA, USA
Structural correlation and reaction pathways B.P, VAN EIJCK, University of Utrecht, Netherlands
The effect of crystal environment on molecular structure G. WIPPF, University of Strasbourg, France
Effects of substituents on molecular structure  
Statistical techniques for the analysis of molecular geometry  
Drug development  
Conformational analysis  
Molecular modeling  
Computers in drug design  

Extracted from the orange announcement on Jan 4, 2008