Tutorial 1 An easy first example (ex_1)
Tutorial 2 A more advanced example (ex_2)
Tutorial 3 Oscail
picking up Oxford Diffraction Crysalis files and structure solution through to
use of the Oscail file checker prior to CHECKCIF
Tutorial 4 Using Superflip to solve DF12 (C18H40N3O2Si2)
Tutorial 5 Getting the Space Group right - Three methods which can be used to check the Space Group.
Nine data sets (ex_1 to ex_9) can be downloaded. It is suggested that the zip file is expanded in the \shelx folder. The data sets remain the property of NUI, Galway.
Using ORTEX to Examine the Crystal Lattice
Packing two unit cells of NaCl
More elaborate Examples A H-bonded dimer, a 1D H-Bond Motif, a 2D Sheet, two interpenetrating but unconnected networks etc.
Examine and Quantify Slip Planes
Bond Valence Sum BVS Calculation
Cubic and Hexagonal Diamond.
Using Octahedra to illustrate the structures of Rutile, Anatase, and Brookite
The Structures of a-Quartz, b-Cristobalite and b-tridimite.
Structures and Voids in Zeolite-A, Faujasite, Sodalite and ZSM-5
Reassembling a broken molecule (within an asymmetric unit)
Generating an X-ray powder diffraction pattern from a Shelx INS file
Introduction to Ortex
and file syncing
Using an unknown atom coordinate format
Problems and counter measures
Tutorials on the Close Packing of Spheres and the Structures of Metals
Predicting the structure of o-toluidinium chloride