The course will cover the most relevant and modern topics on small molecule crystallography, mainly (but not only) using single crystal X-ray diffraction. The morning sessions will be dedicated to lectures while the afternoon and early evening sessions will be mainly dedicated to tutorials and practice in the X-ray diffraction laboratory. Students will be encouraged to bring their own crystals for data collection and analysis. The topics include:
Topic 1: Crystallography Overview (3 hours)
- Introduction to the course
- History of X-rays and crystallography
Topic 2: Symmetry (6 hours)
- Point and space group symmetry
- International Tables for Crystallography
Topic 3: Crystallization, Crystals Handling (5 hours)
- Crystal growth and crystallization techniques
- Crystal evaluation, selection and mounting
Topic 4: Diffraction Physics (4 hours)
- Interaction of X-rays with matter
- Laue equations and Bragg’s Law
- Reciprocal space and Ewald sphere
- Structure factor
Topic 5: Structure Determination: The Phase Problem (4 hours)
- Fourier methods
- Structural determination
- Patterson method
- Direct methods and modern approaches to structure determination
Topic 6: When Single-Crystals are Unavailable… (4 hours)
- Introduction to powder diffraction
- Structure determination by powder diffraction
- Introduction to structure refinement by the Rietveld method.
Topic 7: Structural Refinement (10 hours)
- Least Squares refinement
- Quality indicators and weighing
- Finalization of a refinement
Topic 8: Structure Report and Analysis (10 hours)
- Structural analysis, disorder, twinning, other advanced cases
- Data validation and deposition
- CIF file
- Databases and statistical analysis of crystallographic data
Topic 9: Practical Use of Diffractometer and Control Software (10 hours)
- Instrumentation
- Data collection, processing, corrections and analysis with student problems
- Exposure to commonly used software and interpretation of program output
Topic 10: Hands-On Activities (10 hours)
- Using the most popular programs for structure solution and refinement
- Difficult refinements: Twins, disorder, etc. Restraints and Constraints
- Solving CheckCIF validation alerts
Parallel activities:
– Advanced students will be able to work with the Lecturers in parallel with practical sessions to solve their own problems or deepen their knowledge.
Confirmed Lecturers:
Day-by-day Schedule:
