CrysAlisᴾʳᵒ Tip: Using Structure Templates in AutoChem for Challenging Diffraction Data

How can you refine a crystal structure when incomplete or low-quality diffraction data prevents successful structure solution?

Learn how to use structure templates in AutoChem within CrysAlis^Pro to process challenging electron diffraction and X-ray diffraction datasets. Using an example with only about 40% data completeness, this tutorial demonstrates how an existing crystal structure can serve as a starting point for successful refinement.

The video explains how to prepare a structure template from an existing RES or CIF file, apply appropriate restraints and constraints using Olex2, and configure AutoChem to use the template instead of attempting a new structure solution.

Structure templates can be especially useful when working with incomplete or low-resolution data, as well as when processing multiple datasets of complex structures where manual element assignment or hydrogen placement would be time-consuming.

Discover how this approach can streamline structure refinement and help you get more from challenging diffraction datasets.

Presenter

Emilia Buchsteiner, PhD | Application Scientist for Single Crystal XRD/ED

Rigaku Europe SE | Darmstadt, Hesse, Germany

Dr. Emilia Buchsteiner studied Geosciences at Albert-Ludwigs-University of Freiburg and completed her PhD in Geoscience at TU Darmstadt under the supervision of Prof. Dr. Ute Kolb. Throughout this time, Emilia specialized in electron crystallography, building extensive experience with three-dimensional electron diffraction. Her research has centered on the structural characterization of complex inorganic and mineral crystal structures using advanced electron-diffraction-based methods. In 2023, Emilia joined Rigaku as an Application Scientist, supporting the EMEA region in the fields of single crystal X-ray diffraction and electron diffraction. Want to learn more? Connect with Emilia Buchsteiner, PhD LinkedIn .