Programme & Lecturers

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:

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Florencia Di Salvo INQUIMAE-UBA Argentina
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Hamilton Napolitano DQ – UEG Brasil
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Javier A. Ellena IFSC-USP Brasil
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Vojtech Jancik IQ-UNAM México
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Leopoldo Suescun FQ – UdelaR Uruguay
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Anthony Linden DQ – UZH Suiza
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Silvina Pagola DC – HU VA-USA
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Bruce Noll Bruker AXS USA

Day-by-day Schedule:

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