Steps in crystal structure determination
Détermination de structure cristalline par rayons X : méthodes numériques

Processing of raw experimental data and calculation of structure factor moduli with their standard deviation.

Data analysis and space group search based on systematic extinctions.

First empirical absorption correction with assumed mesh content.

First search for the structure using direct methods and/or Patterson's function.

Alternating cycles of least-squares refinement and Fourier series to identify all atoms and refine their coordinates.

Fourier series difference and verification that all atoms in the mesh, including solvent molecules, are taken into account.

New absorption correction...