Development, Implementation in Software, and Applications of Innovative Crystallographic Methodologies for the Crystal Structure Solution by Powder Diffraction Data (X-rays and/or neutrons)

 

TITLE

Development, Implementation in Software, and Applications of Innovative Crystallographic Methodologies for the Crystal Structure Solution by Powder Diffraction Data (X-rays and/or neutrons)

STAFF

A. Altomare (Senior Researcher)
C. Cuocci (Researcher)
C. Giacovazzo (Full Professor, associated to CNR)
A. Moliterni (Researcher)
R. Rizzi (Researcher)
B. Aresta (Technician)
R. Lassandro (Technician)
G. Chita (Technician)

CNR MODULE

Commessa: PM.P06.015 / Metodologie Cristallografiche: sviluppo e applicazione
Modulo: PM.P06.015.001 / Sviluppo ed Applicazione di Metodologie Cristallografiche per la soluzione strutturale da polveri cristalline tramite raggi X e neutroni

KEYWORDS

powder diffraction; crystal structure solution; software; crystallographic methodologies

DESCRIPTION

The research activity is aimed at developing innovative theories and implementing new computing algorithms into sophisticated software package devoted to the automatic crystal structure solution by powder diffraction data. EXPO2009 (Altomare, A., Camalli, M., Cuocci, C., Giacovazzo, C., Moliterni, A. & Rizzi, R. (2009). J. Appl. 42, 1197-1202) is the last version of the EXPO program (Altomare, A., Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Rizzi, R. (1999). J. Appl. Cryst. 32, 339-340) which has been enhanced by new procedures in order to improve the solution process. EXPO2009 is a unique program in the international scientific scenery, able to perform automatically the full pathway of the solution process of small molecules (up to 70 non hydrogen atoms in the asymmetric unit) from powders by performing the following steps: a) determination of the cell parameters; b) space group identification; c) extraction of the experimental intensities from the powder pattern; d) structure solution by Direct Methods; e) structure model refinement by Rietveld method. In case of organic compounds the Direct Space approach can be adopted when the default run is not able to provide a reliable solution. Organic, inorganic as well as metal organic compounds of pharmaceutical, biological and industrial interest can be quite routinely solved by EXPO2009 in few minutes by starting from the chemical formula only. It benefits from the development of new theories which are implemented according to the most advanced informatics rules. The target is to make more robust and simple the complex solution process by powders. The powder diffraction pattern is usually recorded by the powder diffractometer at IC in Bari (Rigaku rotating anode 12KW, 120º PSD Inel). The program is distributed to the national and international scientific community by licence agreement. EXPO2009 can be downloaded by connecting to the IC web site (wwwba.ic.cnr.it). Up to now about 3000 licence agreements have been signed. EXPO2009 is supported by a very user friendly graphical interface which makes easy its use to non-expert in crystallography also.

Development, Implementation in Software, and Applications of Innovative Crystallographic Methodologies for the Crystal Structure Solution by Powder Diffraction Data (X-rays and/or neutrons) - Img 1 Development, Implementation in Software, and Applications of Innovative Crystallographic Methodologies for the Crystal Structure Solution by Powder Diffraction Data (X-rays and/or neutrons) - Img 2

CONTACTS
Altomare Angela/Rizzi Rosanna
Email : angela.altomareATic.cnr.ir/rosanna.rizziATic.cnr.it
+39 080 5929155/9157

Last Updated (Friday, 10 December 2010 17:33)