05-MCM-CS Crystal Structure Analysis

Representative Ella Schmidt

Learning Contents:

- Theory of single-crystal diffraction
- Structure factor calculations
- Thermal motion
- Anomalous dispersion
- Fourier syntheses
- Patterson function
- Direct methods
- Least squares theory
- Structure solution and refinement using SHELX and OLEX2
- crystal chemical calculations
- Sample preparation for single crystal diffraction experiments (practical training)
- Diffractometer operation and data collection (practical training)
- Data reduction including Lp-corrections, scaling and absorption correction (practical training)

Learning Outcomes, Targeted Competencies:

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

Prior Knowledge:

Crystallography module

Course Type 1: Lecture, Exercise (L+E) 3.0 SWS ( 42.0 h)

Course Type 2: Lecture, Exercise (L+E) 2.0 SWS ( 28.0 h)

Tutorial(s): -


70.0 h presence time
70.0 h self-study
40.0 h exam workload

180 h total workload

Exam Type:

module exam


exam elements: 1
SL: 0

100 % written exam
0 % protocol


G.H. Stout, L.H. Jensen: X-ray structure determination. John Wiley
B.D. Cullity: Elements of X-ray diffraction.Addison-Wesley.
W. Massa: Crystal Structure Determination, Springer (English edition),
W. Massa: Kristallstrukturbestimmung. Teubner (German edition)
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