AFC/RTGAX X-Ray Structural Analysis

Lecturer: Ivan Nemec
Lecture: 2 hours/week
Credits: 2
Winter semester
Form of course completion: exam

• crystallography and the Internet, crystallographic journals
• symmetry, crystal properties, methods for the single crystal preparation, selection of single crystal
• sources of X-ray beam – conventional sources vs. rotational anode-like sources, synchrotron radiation, monochromators and collimators
• diffraction of X-ray beam on crystal, interaction of X-ray beam with crystal, interference of scattered waves
• single crystal diffractometers, detectors, data reduction, corrections, orientational matrix
• structure solution, phase problem, Patterson function, direct methods
• data refinement and their interpretation, R-factors, wR-factors, goodness-of-fit,
• crystallographic, visualisation and conversion software (SHELX, SIR2002, CRYSTALS, ORTEP, XP, WinGX, BABEL)
• examples of data collection, reduction and crystal structure determination
• comparison of results following from single crystal X-ray analysis and DFT calculations (Gaussian03, PC Spartan Pro, HyperChem)
• Crystallographic Structural Database – how does it work?