International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G. ch. 3.4, p. 136

Section 3.4.3.3.4. Molecular or packing geometry

G. Madariagaa*

aDepartamento de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apartado 644, 48080 Bilbao, Spain
Correspondence e-mail: gotzon.madariaga@ehu.es

3.4.3.3.4. Molecular or packing geometry

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New data items in these categories are as follows:

(a) GEOM_ANGLE [Scheme scheme31]

(b) GEOM_BOND [Scheme scheme32]

(c) GEOM_CONTACT [Scheme scheme33]

(d) GEOM_TORSION [Scheme scheme34]

For each of the geometry categories, there are two groups of extensions. One set covers maximum, minimum and average values of bonds, contact distances, angles and torsion angles. The other extends the symmetry-operation code used in geometry listings in the core CIF dictionary (see Section 3.2.4.3.2[link] ) to the higher-dimensional superspace form.








































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