Mercury 2.4

Mercury offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing.

A base version of Mercury is available as a free download. If you hold a current CSDS licence further features can be accessed by registering Mercury. Mercury features that are available only to CSDS licencees are identified by a small CCDC logo.

Basic Mercury features include:
- a full range of structure display styles, including displacement ellipsoids (N.B. displacement ellipsoids will be displayed for CIFs or SHELX res files which contain Uequiv or Uij values only)
- the ability to measure and display distances, angles and torsion angles involving atoms, centroids and planes
- a number of output options for saving displays
- functionality for creating and displaying centroids, least-squares mean planes and Miller planes
- location and display of intermolecular and/or intramolecular hydrogen bonds, short nonbonded contacts, and user-specified types of contacts
- the ability to build and visualise a network of intermolecular contacts
- the ability to calculate, display and save the powder diffraction pattern for the structure on view
- 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

Licenced Mercury features include:
- options for displaying multiple structures simultaneously and performing least-squares overlay of pairs of structures
- the ability to manually edit structures, or to automatically assign bond-types, standardise bond-types to CSD conventions and to add missing hydrogen atoms
- the ability to calculate graph sets
- the ability to view structures in stereo assuming the correct hardware is available (not Mac OS X)
- an interface to MOPAC (2007 and newer) which allows users to perform a limited number of molecule-based gas phase calculations
- display of space-group symmetry elements
- calculation and display of voids (free space in crystal structures)
- links to libraries of of intra and inter-molecular geometry (Mogul and IsoStar)
- a Materials module which includes functionality for:
- identifying interaction motifs that occur between particular functional groups, and their relative abundance
- finding similar packing arrangements to the loaded crystal structure
- calculating crystal packing similarity between structures containing the same compound