IMIC – Hands On Courses – SC-XRD

Structure of the course

The course is held by Dr. Alex Pöthig and features weekly feedback meetings via Zoom for upcoming questions. Besides that, everything is available in Moodle.

  • Introduction to the theoretical background of single-crystal XRD using pre-recorded lectures, available on-demand via Moodle/Panopto
  • Progress control in Moodle using quizzes (only for personal understanding, not relevant for passing the course)
  • Lab-course for crystal picking and correct handling of a rotary anode diffractometer system (depends on Corona guidelines, currently not possible)
  • Acquisition of analysis software using several examples with varying difficulties (APEX3, ShelXL, Platon, Mercury)
  • Full refinement of an individual example for evaluation

Covered topics

Theory: basics of a diffractometer, basics of the Ewald-sphere (incl. software for better understanding), getting crystals, crystal picking, mounting and centering of a probe, unit cell, measurement, integration/data reduction and correction, space group determination, and structure solution.

Analysis: APEX3, structure refinement, introduction to ShelXL, isotropic and anisotropic refinement, hydrogen atom treatment, split-layer refinement, restraints and constraints.

Publication: creating a .cif file, getting the necessary information, preparing a publishable figure, checking .cif using the service of IUCr Journals.

    Type of exam 

    Full refinement of an individual example and creation of a publishable data set. Then upload as a “protocol” consisting of

    • Publishable CIF-File
    • CheckCIF PDF-File
    • Publishable PNG/JPG-File (generated with Mercury or Platon)

    Personal experience

    Well-structured course for achieving most of the skills required for successful SC-XRD analysis, both on the theoretical as well as the practical side of things. Since you will encounter SC-XRD a lot for compound classifications, I would certainly recommend this course to gain the necessary skills for that.