CHRYSTALLOGRAPHY & X-RAY DIFFRACTION STAFF

It is clear that crystallographic disciplines like crystal chemistry, mineralogy, geometric crystallography, x-ray diffraction and even crystal physics constitute the basement on which the study and preparation of new materials have developed.

Crystallography is also in the middle of most important scientific advances achieved during the last decades in those fields where solid materials play an important role. These fields cover from molecular biology to catalysis and from physical chemistry of surfaces to the modelling of new drugs. X-ray diffraction is one of the most powerful experimental techniques to study not only the atomic structure but also the microstructure of solids. Other experimental techniques which are also important for understanding solid materials are neutron and electron diffraction. Furthermore, interpretation of most solid state spectroscopy techniques is based on the crystallographic knowledge.

This is why the Crystallography laboratory still plays a key role in the development and aims of the ICMAB. Its contribution has two aspects: one is the international success in its own research subjects; the second is the support given to other laboratories and groups of the institute through the X-ray diffraction and Mössbauer spectroscopy services, the responsibles for which are also researchers of the laboratory. During the last years our researchers have significantly contributed to the progress of Crystallography at international level. This can be seen in the book brought out by the International Crystallography Union (IUCr), on the occasion of the 50th anniversary of its foundation, "Crystallography Across the Sciences", where the contributions of Spanish Crystallography are mostly due to researchers of this laboratory in two areas: powder diffraction and the study of electronic densities.

The laboratory researchers publish an average of 20 to 30 articles a year in international scientific journals and have accumulated more than 14.000 references. However, it is not just the number of references which indicates the impact of the contributions, but also their origin. It is thus difficult to find a text book of general crystallography in which the contributions made by laboratory researchers are not mentioned. For example, among many others, our work on rotation and translation functions is mentioned in the popular book by Stout and Jensen entitled ‘X-ray Structure Determination’, published by Wiley Interscience in (1989) which is at present one of the most referenced to in Crystallography. Likewise, in the book ‘Fundamentals of Crystallography’ from IUCr / Oxford Science and edited by C. Giacovazzo (1992) these and other contributions in the field of direct methods are also mentioned.

In other crystallographic books such as ‘Direct Phasing in Crystallography’ (1998), also edited by C. Giacovazzo, other references related to more recent contributions appear. Finally, these works have had and still have a strong impact on the industrial world, for example, in the book ‘Industrial Applications of X-Ray Diffraction’ edited by F.H. Chung y D.K. Smith, our contributions are cited in the chapter ‘Pharmaceuticals: Development and Formulation and also in the chapter Structure Analysis from Powder Data’.

CRYSTALLOGRAPHY

INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA

This group was the primary seed of ICMAB and, in many cases, other groups of the Institute grew from this group

The current research fields of the laboratory derive from its deep knowledge on structural crystallography and from the corresponding structure-property relationships. New concepts and procedures have been developed during the years as new Patterson search methods or efficient and robust algorithms for phase refinement by direct methods which have been extended to powder diffraction. The study of the topology of experimental electron densities led to a deeper understanding of the hydrogen bond.