X-Ray Diffraction Unit

Unit Manager:

Dr. Jordi Benet-Buchholz

Laboratory Manager:

Dr. Eduardo Escudero

Unit Technician:

Dr. Marta Martínez


In the following charts you can see the evolution of the Unit in terms of samples managed in both techniques, single crystal and powder diffraction:

Single Crystal and Power Diffraction

The number of requested single crystal and powder experiments was maintained similar to 2020.

Regarding single crystal diffraction, we have to highlight that several special measurements like comprehensive absolute structure determination of samples with lower EE and measurements on highly sensitive samples and/or extremely small crystals were performed.

During 2021 the Empyrean Malvern Panlytic diffractometer was set up to measure using different methodologies, including transmission PXRD (Kα1), capillaries PXRD (Kα1), reflection PXRD (Kα), GID (Grazing incidence diffraction), Reflectometry, SAXS (Small Anglex X-ray Scattering) and variable temperature and humidity (using the Anton Parr CHC+ chamber).

In 2021 the X-Ray Diffraction Unit applied successfully at the Ministerio de Ciencia e Innovación with the project “Difractómetro de Electrones para la Determinación Estructural de Materia Nanocristalina” (EQC2021-006956-P). 1.495.000 € were granted for the purchase of an Electron Diffractometer.

Measurements at the ILL (Grenoble) using Neutron radiation were continued. Intention of this project is to explore hydrogen bonds in co-crystal and salt interactions of pharmaceutical salts/co-crystals formed by two APIs, which were crystallized with the CO2 laser at the X-ray Diffraction Unit.

In 2021 one article was accepted successfully at Nature Chemistry:

Isolation of a Ru(IV) side-on peroxo intermediate in the water oxidation reaction

Casadevall, Carla;  Martin-Diaconescu, Vlad;  Browne, Wesley R.;  Fernandez, Sergio;  Franco, Federico;  Cabello, Noemi;  Benet-Buchholz, Jordi;  Lassalle-Kaiser, Benedikt;  Lloret-Fillol, Julio

Nature Chemisty, Volume 13, Issue 8, Page 800+

August 2021

DOI: 10.1038/s41557-021-00702-5

On October 2021 Lucciana Guiseppina Barille started an Erasmus shared by the Xray Diffraction Unit and Crysforma. She was a student in the Master performed in Pavia related to Chirality.

Participation in Seminars, Schools and Talks

  1. January 2021: Participation in the “XXIX Simposio del Grupo Especializado de Crystalografía y Crecimiento Cristalino” with the talk: On the Crystallization of Chiral Pharmaceutical Binary Systems. Dr. Jordi Benet.
  2. February 2021: ICIQ Seminar “Crystallization Protocol to Obtain Single Crystals”. Dr. Jordi Benet.
  3. May 2021: Participation as teacher in a Master related to Chirality performed virtually in Pavia (Italy). Dr. Jordi Benet.
  4. October 2021: Meeting at Hoffmann-La Roche (Basel) of the German speaking industry crystallographers. Jordi Benet.
  5. November 2021: Solid State Seminar at ICIQ together with Jordi Cerón. Dr. Jordi Benet.