DIAMOND HIGHLIGHTS TOUR

Powerful Visualization

This page gives you a survey of Diamond's capabilities for the graphical representation of molecular or crystal structures.

Basic models This illustration on the right compares four representations of the same structure picture [1] using wire (upper left), sticks (lower left), ball-and-stick (upper right), and space-filling model (lower right). Both ball-and-stick and wire model can be superimposed with a transparent space-filling-model:

Polyhedra and thermal ellipsoids

Basing on the standard model (the ball-and-stick model), anisotropic displacement parameters can be visualized as thermal ellipsoids, and the coordinations of atoms may be represented by coordination polyhedra. Polyhedra and thermal ellipsoids can be mixed in one and the same picture! The left one of the two pictures below shows a rendered representation with transparent polyhedra, whereas the right one is a typical ORTEP-like representation showing the axes of the ellipsoids, together with thick tapered bonds and shading edge to enhance the three-dimensional impression [2]:

Fragmentated and broken-off bonds One of the components of a bond's design is its fragmentation. If greater than zero, this can be used e.g. to display delocalized bonds, like in the picture on the right [3]. Broken-off bonds will be used to indicate that a picture has been cut out of a bigger molecule or out of a polymeric framework. (There is a picture on the "Molecules and Packing Diagrams" page).

References:

[1] Name: biphenyl-2-carboxylic acid
Authors: Dobson, Allison J., Gerkin, Roger E.
Title: Biphenyl-2-carboxylic Acid: a Layered Structure
Journal: Acta Cryst. (1998). C54, 795 - 798

[2] Name: mu-Oxo-bis[dichlorooxo(trimethylphosphine-P)(trimethylphosphine oxide-O)molybdenum(V)] diethyl ether hemisolvate
Authors: F. A. Cotton, L. M. Daniels and S. Herrero
Journal: Acta Cryst. (1999), C55, CIF Access Papers Section: IUC9900018

[3] Authors: van der Zeijden, Adolphus A. H., Mattheis, Chris, Fröhlich, Roland
Title: [1,2-Di(methoxyethyl)-h5-cyclopentadienyl]trichlorozirconium(IV)
Journal: Acta Cryst. (1998). C54, 458 - 460