X-ray Diffraction Facility

The facility

The X-ray laboratory started in 1990 with the acquisition of a single crystal Turbo CAD 4 and a Rigaku powder diffractometer. Since then we have been actively engaged in solving molecular and crystal structures and even though the laboratory is not established as a national service, it has been acting as such. The laboratory was first upgraded in 2000 with the acquisition of a MACH 3 Mo sealed-tube diffractometer equipped with a scintillation serial detector; the large volume of samples that needed to be handled required a faster system to collect data so, in 2005 the laboratory replaced the MACH 3 by a Bruker AXS-KAPPA APEX II Mo sealed-tube diffractometer, with a low temperature Oxford Cryosystem (that allows variation of data collection temperature from room temperature to 90 K) and also acquired a Bruker D8 ADVANCE Powder Diffractometer, with Cu radiation in a Bragg Brentano geometry. In 2013, a Bruker D8 Quest Single Crystal Diffractometer was also acquired.The X-ray team has a wide expertise in solving structures of organic, organometallic, coordination and inorganic compounds. Low temperature data is collected in more than 200 crystals per year. Structures of air sensitive organometallic compounds, including some highly catalytically active molecules, have been determined, supplying important clues to different mechanistic studies. Structures of potential molecular conductors and molecular magnets have been solved, whose physical properties were measured by groups with whom there are strong collaborations. The principles of Crystal Engineering, robust and directional non covalent interactions, were used to design and obtain materials with NLO properties. These same principles are being used in solid state studies on polymorphism and co-crystallization of Active Pharmaceutical Ingredients and on other non steroidal drugs.

Further information can be found at the lab website.

Unit Manager

Maria Teresa Duarte
Centro de Química Estutural
Instituto Superior Técnico
Universidade Técnica de Lisboa
Av. Rovisco Pais
1049-001 Lisboa
telefone: (+351) 21 841 92 82
fax: (+351) 21 8417246
Email: teresa.duarte@ist.utl.pt

Senior members

Maria Fátima Minas da Piedade
Adelino Galvão
João Luís Ferreira da Silva

Other members

Vânia Mafalda André
Auguste Fernandes


Cooperation Partners

Prof. Armando Pombeiro, Prof. Fátima Guedes da Silva, Centro de Química Estrutural, IST, Lisbon
Prof. Matilde Marques, Centro de Química Estrutural, IST, Lisbon
Prof. Pedro Teixeira Gomes, Centro de Química Estrutural, IST, Lisbon
Prof. Ana Maria Martins, Centro de Química Estrutural, IST, Lisbon
Prof. Manuel Almeida, Dr. Isabel Cordeiro dos Santos, Instituto de Tecnologia Nuclear, Sacavém
Prof. Maria Arménia Carrondo, Dr. Isabel Bento, Instituto de Tecnologia Química e Biológica, Oeiras
Prof. Maria José Umbelino, Prof. Paula Marcos, Faculdade de Farmácia, Lisbon
Prof. Maria Helena Garcia, Faculdade de Ciências, Universidade de Lisboa, Lisbon
Prof. Filipa Ribeiro, Instituto de Biotecnologia e Bioengenharia, IST, Lisbon