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Numbers in the assignments column refer to chapters or sections in:

Amazon logo Müller, P. Crystal Structure Refinement. 1st ed. New York, NY: Oxford University Press, 2006. ISBN: 9780198570769.

The table below provides information on the assigned readings for each lecture (L) and lab (Lab) session.


Refinement with SHELXL

Hydrogen atoms

1, 2, and 3
Lab3 Hydrogen atoms (cont.) 3.5.1, 3.5.2, and 3.5.3
L4 Atom type assignment 4
Lab4 Atom type ambiguities 4.4.1, 4.4.2, and 4.4.3
L5 Disorder 5
Lab5 Refinement of disorder on not so difficult examples 5.3.1, 5.3.3, and 5.3.4
L6 More on disorder 5
Lab6 Refinement of a difficult disordered structure 5.3.2 or 5.3.5
L7 Pseudo symmetry 6
Lab7 Pseudo symmetry (cont.) 6.3.1, 6.3.2
L8 Twinning 7
Lab8 Refinement of merohedral and pseudo-merohedral twins 7.8.1, 7.8.2

More on twinning


Lab9 Refinement of non-merohedral twins 7.8.5 and 7.8.6
L10 Artefacts 8
L11 Structure validation using PLATON 9
Lab10 Using PLATON on our structures 8.3.1