Workshop: Advanced Crystal Structure Determination

Topics:

- Crystal structure refinement using different state-of-the-art software (Olex2, ShelXle)
- Data integration and correction using different state-of-the-art software (Apex6, Crysalis Pro, X-Area)
- Integration and refinement of twinned data
- New refinement methods beyond the independent atom model (IAM)
- Poster session: "Bring your problem structure"

Target group:

The workshop is aimed at graduate students, postdocs and scientists with an existing basic knowlegde on single-crystal XRD who are eager to learn more about state-of-the-art crystal structure data treatment and refinement.

Instructors:

A variety of instructors from universites as well as software experts for SC-XRD data reduction and correction and crystal structure refinement will present within background and software seminars and support within the hands-on sessions.

List of confirmed instructors: Michael Bodensteiner (Uni Regensburg), Regine Herbst-Irmer (GAU Göttingen), Christian Hübschle (ShelXle), Daniel Kratzert (DSR Tool), Anna Krawczuk (GAU Göttingen), Nils Nöthling (MPI Mülheim), Iris Oppel (RWTH Aachen), Alexander Pöthig (TUM)…

Planned schedule:

Poster session: "Bring your problem structure"

There will be two poster sessions that will allow participants and experts to exchange ideas. Participants should have a good understanding of the basics and experience with crystal structure refinement. They should also bring specific problem cases to present at their posters. Please note that the poster abstracts won’t be distributed or made available online. Therefore, please use the opportunity to discuss - also unpublished - problems with peers and experts in detail.

As a rough guide, the posters (and abstracts) could include the following questions/points:

• What is the scientific background of the crystal structure?
• What is the problem with the determination?
• Which software has been used? At which stage of the determination might there be a potential problem?
• What do I hope to achieve? How can I be helped?

Fees and Registration

The registration fee for the workshop is 80€ (regular) and 100€ (for late registrations, from July 1st, 2025).

Please register here: Link to registration 

Please note, that we have a limited number of spaces and you will be sent an email including the invoice with payment information (usually within 1-2 days). Please also note, that the registration is only complete after the registration fee has been received by TUM. The fee includes participation at the seminars, hands-on- and poster-sessions. Furthermore, snacks, fingerfood, and drinks (non-alcoholic) will be provided during the breaks. The fee also covers a social mixer with BBQ and drinks on Monday as well as catering and drinks during the poster sessions on Tuesday and Wednesday. 

Travel, accomodation and full meals (beyond those mentioned above) are not covered in the fee and have to be organized individually. For suggestions see section below "Travel and accomodation".