CDS News - Cambridge Mercury Package   [updated 25 Mar 2014 ]

The Mercury Visualisation Package is part of the Cambridge Structural Database System (CSDS). Mercury is accessed from within the CSDS ConQuest program and is also available as a standalone package.

A version of Mercury (with reduced functionality) can also be downloaded free of charge from the Cambridge site and runs on a wide variety of platforms.

Version 3.3 of Mercury is now available

See details below:

Item added 25/03/14

Mercury has been upgraded to version 3.3.1

The release notes list the following enhancements:

Item added 31/01/14

The Release Notes list the following enhancements in Mercury 3.3



Item added 06/05/13

Patch to Mercury 3.1.1 has been applied

A patch has been applied to Mercury which upgrades it to version 3.1.1. Mercury's file reading and output has been improved. Many improvements to the 3D display have been made.

Item added 02/04/13

Patch to Mercury 3.1 has been applied

A patch has been applied to Mercury. This patch corrects an issue with bond typing when using the auto-edit feature of Mercury.

Item added 27/03/13

Mercury 3.1 is now available

Mercury 3.1 has been completely re-written to improve 3D display quality and performance. There are a number of new features available in this Mercury release. See the Mercury documentation, Appendix D: What's New.

Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

A patch for Mercury 3.1 has been issued. This will be installed as soon as possible.

Item added 14/03/12

Mercury 3.01 is now available

A patch for Mercury was issued recently fixing the startup delays and some problems with Windows PreQuest 2D Edit mode

Item added 21/12/11

Mercury 3.0 is now available

A new version of Mercury was made available with the CSD software release 5.33.

Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

Item added 09/09/11

There is a paper describing the Data Analysis module

There is a new paper describing technical of Data Analysis component of the Mercury software. This paper is now Open Access.

New software for statistical analysis of CSD data, R. A. Sykes, P. McCabe, F. H. Allen, G. M. Battle, I. J. Bruno, P. A. Wood J. Appl. Cryst., 44, 882-886, 2011.

Please feel free to access the electronic version of the paper. Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

Item added 14/04/11

Mercury has been upgraded to 2.4.5

The main feature of this version is the addition of a data analysis module. There are also improvements to powder pattern simulation (the minimum wavelength has been reduced from .2 to .1 Angstroms).

The Data Analysis Module

This largely replaces the existing VISTA functionality This allows analysis of results of ConQuest substructure searches when you have defined some parameters (e.g. bond lengths, angles) as part of the search query. The values of these parameters in the hits can be tabulated and explored.

There is direcly linking with ConQuest, and Mercury essentially supersedes the VISTA program in providing interactive statistical, charting and plotting options alongside 3D structure visualisation and analysis.

Web pages are being updated

CDS Web pages are being written to describe the new functionality. In the meantime see the Cambridge Update Page for more details

Item added 21/01/11

Mercury 2.4 is available with the latest Cambridge full Release

Mercury 2.4 has been made available with the new Cambridge Release (v5.32). It includes a number of new features


Links to further information on these features and those of other CSD components are available. Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

Item added 17/03/10

Fuller details of Mercury 2.3 are now available

The following section has been extracted from the latest Cambridge Release Notes relating to Mercury 2.3.

The Materials module has been improved and has a new wizard which provides access to the range of different tools for performing interaction analyses and packing similarity calculations. This wizard highlights the questions that can be tackled using the tools.

You can now apply crystallographic or non-crystallographic symmetry operators to molecules using the new Transform Molecules tool. This makes viewing specific symmetry relationships or changing the hand of a crystal structure very simple.

In addition, You can now change space group settings at the click of a button. For example, if your structure happens to have been solved and refined in space group P21/a, it is trivial to change it to P21/c, P21/n or even a non-standard setting such as P1121/b.

Molecular overlays have been improved such that you you can now change space group settings at the click of a button. For example, if your structure happens to have been solved and refined in space group P21/a, it is trivial to change it to P21/c, P21/n or even a non-standard setting such as P1121/b.

There is an improved slicing tools which gives significant enhancements giving easier visualisation of specific structural planes or crystal surfaces. This feature has also been designed to work effectively alongside the prediction of morphology (using the BFDH method) so that crystal morphologies can be predicted and then analysed very quickly.

There is a new option allowing crystal structures to be be coloured by symmetry operation. This means that a molecule related by a glide plane is shown in a different colour to one that is related by a screw axis. The colouring option allows much faster understanding of symmetry within a crystal structure.

A new display style has been introduced named "ORTEP" which makes the generation of publication-quality images with anisotropic displacement parameters a lot easier. This style can be used either in black-and-white or with atoms coloured by element type.

Item added 20/11/09

Mercury 2.3 was installed with the latest major Release of the Cambridge software installed on the CDS server.

Item added 12/12/08

Mercury 2.2 was installed with the latest major Release of the Cambridge software installed on the CDS server. See the "Cambridge Release Notes" link for a comprehensive list of changes and enhancements.

Item added 10/12/07

Mercury 2.0 was installed with the latest major Release of the Cambridge software installed on the CDS server.

This release introduces the Materials Module of Mercury for in-depth analysis and comparison of crystal forms and the study of packing patterns. This is an entirely new feature. For further details link to the Cambridge Material Module Product Description given above.

Mercury CSD 2.0 also features:

 * Hit highlighting and navigation of ConQuest search results.

 * Access to CSD- and PDB based intermolecular contact distributions. 
   This can be used e.g. to validate the geometry of an H-bond or short 
   range interaction within a crystal structure.

 * Calculation and display of free space (or voids) in crystal structures

 * The ability to save the display as a *.pov file for high-quality image
   rendering using the free program POV-Ray

For further details about the new feature see Appendix D in the "Mercury Support Documentation" link above.

Item added 08/12/06

Mercury 1.5 was installed with the latest major Release of the Cambridge software installed on the CDS server. Version 1.4.1 is downloadable free from the Cambridge site for mounting on you local workstation (versions for PC, Mac, and various UNIX and LINUX platforms.

For full details of changes with Mercury 1.5 follow the link to the CSD "Release Notes" given above.

We have added better links to the Cambridge User Guide & Tutorial material (including that for Mercury). These are now available under the heading "Training Material" in the top pulldown menu on all the CDS web pages

Item added 19/05/05

We have installed the beta release of version 1.4 of the crystal structure visualisation program Mercury.

This beta version of Mercury is intended for those who would like to test the new features of the forthcoming 1.4 release. The final version 1.4 is due to be released next month. In the meantime if you have any comments or feedback on the beta version please contact cdsbb@stfc.ac.uk and we will pass these on to Cambridge.

Mercury version 1.4 beta contains several new features, improvements and bug fixes including:

* A new ellipsoids display style, which is useful for structures loaded from CIF or SHELX Res files that contain atomic displacement parameters. Ellipsoid settings provide control over various options for displaying atomic displacement ellipsoids, e.g. probability levels.

* The ability to calculate and display Bravais, Friedel, Donnay & Harker (BFDH) theoretical crystal morphologies.

* improved handling of erroneous CIFs

To see further details of Mercury 1.4 follow the "Link to Cambridge Site" in the header to these news items and follow the links for downloading. Note that if you install Mercury 1.4 on a local workstation you will need to have a licenced copy to get the full functionality. You need the licence to get the BFDH capability, but an unlicensed version will display thermal ellipsoids. All functionality is available for the version mounted on the CDS server.