CH-512 : X-ray Crystallography


Geometric Crystallography: Lattices, point groups and space groups, and lattice transformations. Processing raw diffraction data: Diffraction data statistics, temperature & scale factor determination, density measurements and calculations, molecular formula and molecular weight determination, space group determination. (c) Structure determination: Heavy atom Patterson methods, direct methods, isomorphous replacement methods. Refinement: isotropic and anisotropic, atom fix and hydrogen fixations, riding models. Interpretation of the structural data: metric parameters, dihedral data, H-bond data, preparation of structure plots including ORTEP and lattice structures including packing diagrams. Practical exercise of structure determination using standard packages: one centro-symmetric and one non-centrosymmetric crystal data.

Text References

  1. X-ray structure determination: A practical guide, G.H. Stout and L.H. Jensen, Wiley, Second Edition 1989.
  2. Foundations of Crystallography with Computer Applications, M.M. Julian, CRC Press, 2008.
  3. An Introduction to X-ray Crystallography, M.M. Woolfson, Cambridge University Press; 1970.