PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors.

@article{Spek2015PLATONSA,
  title={PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors.},
  author={Anthony L. Spek},
  journal={Acta crystallographica. Section C, Structural chemistry},
  year={2015},
  volume={71 Pt 1},
  pages={
          9-18
        }
}
The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases… CONTINUE READING
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