05-MCM-2-W1M Crystal Structure Analysis

Representative: Reinhard X. Fischer


- Theory of single-crystal diffraction
- Structure factor calculations
- Thermal vibration, anisotropic displacements, eigenvalue calculation
- Anomalous dispersion
- Fourier syntheses
- Patterson function
- Direct methods
- Least squares theory
- Structure solution and refinement using SHELX program
- Crystal chemical calculations
- Diffractometer operation and data collection
- Absorption correction
- Precession and Weißenberg methods

Learning Outcome

The students will be able to determine the crystal structure of minerals and synthetic, crystalline compounds, and to understand the structure/property relationships
Specifically the students will acquire the following skills
- they will be able to operate a single-crystal diffractometer and to perform the data collection with subsequent data reduction
- they will be able to determine the atom positions in crystals with unknown crystal structures
- they will be able to correlate crystal structure parameters with physicochemical properties


The students should have a basic knowledge in geometrical crystallography, crystal chemistry, and X-ray diffraction theory


180 hours / 6 CP
Crystal structure analysis and crystal chemistry
• time for lectures and excercises (3 SWS x 14 weeks) 42 h
• time for preparation and post processing 30 h
• time for exams and preparation 18 h

Single crystal diffraction
• time for lectures and excercises (2 SWS x 14 weeks) 28 h
• time for preparation and post processing 48 h
• time for exams and preparation 14 h


module exam (combined marks):

written exam100 %
written reportnot graded
written reportnot graded


G.H. Stout, L.H. Jensen: X-ray structure determination. John Wiley
B.D. Cullity: Elements of X-ray diffraction.Addison-Wesley.
W. Massa: Kristallstrukturbestimmung. Teubner
M.J. Buerger: Kristallographie. Walter de Gruyter
M.J. Buerger: Crystal-structure analysis. Krieger Publishing.
C: Giacovazzo: Fundamentals of crystallography
J. P. Glusker, K.N. Trueblood: Crystal structure analysis, a primer. Oxford University Press
M.F.C. Ladd, R.A. Palmer: Structure determination by X-ray crystallography.Plenum Press
P. Luger: Modern X-ray analysis on single crystals. Walter de Gruyter
B.E. Warren: X-ray diffraction. Addison-Wesley
A.J.C. Wilson: Elements of X-ray crystallography. Addison-Wesley