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Molecular Structure Laboratory

Data and Databases


Molecular Structure Laboratory / Data and Databases Updated: October 26, 2015

In-house database - Reciprocal Net

Use the Reciprocal Net database to access your data acquired after July 2000. A username and password are required and are available either from your advisor or from the Director of the X-ray Laboratory. Each group has only one account. The data are hidden from the general public until published.

How to access your structures in Reciprocal Net

  1. Login with your name and password.
  2. Search for your structures ("Search" link is second from the left). A good starting point would be the first three letters of your advisor's last name entered in the "Sample number" field.
  3. Interactive graphics allows one to rotate the molecules and prepare ORTEP, line, and space-fill diagrams. (JaMM2 applett is the most useful and is launched via the "More visualization options" link at the right bottom corner).
  4. The links to the relevant files with structural information are at the bottom of the graphics page.

Cambridge Structural Database

The Cambridge Crystallographic Data Center (CCDC) distributes the Cambridge Structural Database (CSD), the largest database of published organic and organometallic compounds. The CSD is available online free to the UW-Madison campus users for 2010 as WebCSD. Be warned that WebCSD is good for straightforward searches. In order to run sophisticated searches you may want to install the CSD locally - contact the Chemistry Library to obtain the installation DVD's. The X-ray Lab has the full-features local installations of the CSD and you are welcome to contact us for help. The Chemistry Library X-ray page contains an excellent tutorial for searching WebCSD.

Data visualization

The data downloaded from Reciprocal Net and Cambridge Structural Database can be visualized in a number of ways. Data in the CIF (crystallographic information file) format are best viewed with Mercury, a program distributed by the CCDC. A default installation has limited functionality. To enable full functionality you will need to register the program with the site number 777 and code 8322AB.

Other Databases

Inorganic Crystal Structure Database (ICSD), Protein Data Bank (PDB) and a number of other repositories/databases can be accessed via the Chemistry Library web page.


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