International Tables for Crystallography

Classification and use of electron density data
P. R. Mallinson and I. D. Brown. International Tables for Crystallography (2006). Vol. G, ch. 3.5, pp. 141-143  [ doi:10.1107/97809553602060000737 ]


The electron density CIF dictionary (rhoCIF) provides terms suitable for a representation in software of the electron density distributions in crystals. It has been developed under the aegis of the IUCr Commission on Charge, Spin and Momentum Densities. The contents of the dictionary are adequate not only to record the results of experimental measurements, but also to represent a theoretical electron density that has been fitted with an appropriate model.

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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The series consists of eight volumes and comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.