AC/Equipment & Services/Equipment Graz/X-Ray Diffraction

Instrument Details

The X-ray lab houses a Bruker APEX II diffractometer with a Mo-Kα radiation (λ= 0.71073 Å) sealed tube source and a CCD area detector.  It is equipped with an Oxford Cryosystems cryometer allowing for routine data collection at temperatures as low as 100 K for both air stable and highly air sensitive inorganic, organic, and organometallic samples. In addition, the X-ray diffractometer is equipped with an OHCD Laser, which allows for the In-Situ crystallization and consequent diffraction studies of pure liquid or low-melting compounds through the use of capillaries.

Sample Submission

Submission Forms

It is encouraged that you contact the crystallographer prior to submitting a sample in order to discuss various methods of crystallization and to ensure the quality of the crystalline sample. Additionally, the X-ray lab has access to several crystal structure databases including the Cambridge Structural Database (CSD) and Inorganic Crystal Database (ICD). This ensures the novelty of the samples mounted and is a useful research tool for planning research projects. In order to submit a solid or a liquid sample, a form must be filled out which summarizes important information regarding the synthesis and crystallization of the sample which aids the crystallographer in the correct handling of the sample and performing subsequent diffraction experiments.

Data Preparation / Publication

Once the crystal structure is collected, structural determination and validation will be performed. In the case publishable data has been collected and validated, you will be provided with the following files for presenting and publishing the data:

  • High resolution color pictures highlighting the molecular geometry of the compound and any interactions found in the solid state
  • Description of the experimental setup and method of structure determination
  • Crystallographic information tables (unit cell, space group, refinement parameters)
  • Structural parameters table (bond lengths and angles, atomic coordinates, displacement parameters)
  • Crystallographic Information File (.cif)  
  • Summary of structural features present in the extended structure (intra/intermolecular interactions including π –interactions, hydrogen bonding, halide interactions)

If the quality of the crystal sample collected does not allow for high quality data or issues with structure determination, the sample will be returned and strategies to grow a better crystal will be discussed.

Once a manuscript is ready to be submitted, the crystallographic data has to be submitted to the Cambridge Crystallographic Data Centre (CCDC). The CCDC will provide a CIF number which will be assigned to the structure and needs to be included in the submission manuscript. In addition, please allow the crystallographer to proofread the manuscript in order to ensure that all necessary data regarding the crystallographic experiments and structure descriptions are accurate. All crystallographers involved in collecting, solving and preparing data needs to be included in the author list.

Course Information

In the summer semester, TU Graz offers a course titled Practical aspects of Single Crystal X-ray Diffraction” to masters and doctoral students. This class provides an overview on the principles of diffraction and offers hands on experience on mounting, solving and preparing structures for publication. The course is highly recommended for students who will be using single crystal X-ray diffraction as a characterization method in their research.

Useful free crystallographic programs


Stremayrgasse 9
Room NTEG250E

Ph.D. Ana Torvisco Gomez
Dr. Roland Fischer