Speaker
Mr
Stian Ramsnes
Description
Inclusions of metallocenes into host frameworks of urea and thiourea have been studied widely for years due to their interesting structure and elusive arrangement of guest molecules.
Since conventional structure solution procedures can only provide a time-averaged picture, an alternative «bottom-up» approach was proposed in which an imperfect crystal structure is built in Mathematica via the MaXrd package.
Experimental diffraction patterns, which are rather complex, may be compared with simulations.
In this presentation the process will be demonstrated with examples.
