Oscail Crystallography Tutorials

An Introduction to X-ray Diffraction

X-Ray Crystallography Structure Solution Tutorials

   Tutorial 1 Solution (ShelxT) and refinement (ShelxL) of a P21/c structure.

   Tutorial 2 Oscail picking up CrysAlisPro files, Structure solution to final publication CIF and Ellipsoid plot

   Tutorial 3 Find Space Group using Absen and Superflip. Solution (Superflip) and Absolute Configuration

   Tutorial 4 Diff Map Peaks - Is it C or N, Finding H atoms and Is My Structure of Good Quality?

   Tutorial 5 Using Shelx86S,Shelx97S and ShelxD when ShelxT and Superflip fail.

   Tutorial 6 Predicting Crystal Shape using Ritnos

   Tutorial 7 Centroid distance matrix analysis for HPS

   Tutorial 8 Installing Pixel, running Pixel using Oscail and visualising PIXEL output

   Tutorial 9 Adding a Crystal Shape to a Lattice Pack

   Tutorial 10 Adding Authors and CIF Data blocks to a CIF

   Tutorial 11 Unit Cell transformation and symmetry checking

   Tutorial 12 Niggli Cell Cluster Analysis

   Tutorial 13 Improve PCA analysis of PXRD using PDF with pdfgetx3

   Tutorial 14 Using SHELXD to solve a structure


Using ORTEX to Examine the Crystal Lattice

   Packing two unit cells of NaCl


    Example 1 JH21 is a H-Bonded dimer.

    Example 2 perhydpr has a 1D H-bond motif

    Example 3 boric_acid has a 2D H-bonded sheet

    Example 4 Sulfathiazole_form1 has two molecules in the asymmetric unit which form independent H-bond networks.

   Example 5 Using Structure Expansion to complete H-bonded dimers in the JH21 Cell Pack

   Example 6 Using Structure Expansion to complete H-bonded dimers with four molecules in asymmetric unit.

   Example 7 Structure Expansion by clicking contact atoms with the mouse.

   Example 8 Using Structure Expansion with and without C-H...O contacts in the Benzoic Acid Structure

More ORTEX Tutorials

   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

Other Tutorials

   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