1 Overview of Mercury

Mercury is a program for visualising crystal structures in three dimensions. Its features include:

The ability to read in crystal structures in various formats (see Section 3).

The ability to load hit lists from ConQuest searches, or to browse the entire Cambridge Structural Database (see Section 3).

The ability to rotate and translate the 3D crystal-structure display, and to view down cell axes, reciprocal cell axes, and the normals to least-squares and Miller planes (see Section 5).

A range of 3D visualisation options, including choice of display styles (wireframe, capped stick, ball and stick, spacefill and ellipsoid), colours, labelling schemes, and the ability to hide and then re-display atoms or molecules (see Section 6).

The ability to measure and display distances, angles and torsion angles involving atoms, centroids and planes (see Section 8).

The ability to create and display centroids, least-squares mean planes and Miller planes (see Section 7).

The ability to display unit cell axes, the contents of any number of unit cells in any direction, or a slice through a crystal in any direction (see Section 9).

Location and display of intermolecular and/or intramolecular hydrogen bonds, short nonbonded contacts, and user-specified types of contacts (e.g. between a specific pair of elements in a given distance range, which may be expressed in terms of absolute or van der Waals corrected distances) (see Section 10).

The ability to build and visualise a network of intermolecular contacts (see Section 11).

The ability to show extra information about the structure on display, such as the chemical diagram (if available), atomic coordinates and the symmetry operations used to generate contacts (see Section 13).

The ability to calculate, display and save the powder diffraction pattern for the structure on view (see Section 14).

The ability to save displays (see Section 15).

The ability to undo (reverse) previous action(s), reapply these actions, and reset the display to default views (see Section 2.5).

Some of the advanced functionality in Mercury is only available only to registered Cambridge Structural Database (CSD) System subscribers. For further information on obtaining the CSD please see:

The ability to display multiple structures simultaneously (see Section 4.2) and to perform least-squares overlay of pairs of structures (see Section 4.3).

The ability to manually edit structures including the addition of hydrogen atoms, the addition of bonds, the editing of bond types and the removal of atoms, bonds and molecules (see Section 12.1).

The ability to automatically assign bond-types, standardise bond-types to Cambridge Structural Database conventions and to add missing hydrogen atoms (see Section 12.2).

The ability to display of Bravais, Friedel, Donnay and Harker (BFDH) theoretical crystal morphologies (see Section 9.5).