X-Ray Laboratory Procedures

The X-ray facility accepts samples for routine crystal structure determination. Although the primary goal is to provide the departmental research groups with high quality crystal structures, collaboration with other departments and colleges is highly encouraged. In fact, several Virginia colleges, including James Madison University, the College of William & Mary, the University of Richmond, Virginia Commonwealth University and Sweet Briar College, have used the facility in the past.

In order to apply for a crystal structure determination please:

Fill out the online submission form, which will be forwarded to ms5c@virginia.edu. Remember to specify the expected molecular formula and structure of your compound(s). Please provide an atom labeling scheme for the compounds.

Deliver your crystals to Room 165 for evaluation. The time will be specified in an e-mail message to you.

The following results will be sent to you by e-mail:

MS Word file with a description of the experiment.

MS Word file containing tables of the crystal data, coordinates and equivalent thermal displacement parameters for all refined atoms as well as the bond lengths and angles. Note that the hydrogen atoms can now be routinely located and, in most cases, refined.

MS Word file with anisotropic thermal displacement parameters.

The CIF file for your structure.

A CIF-like file with the structure factors.

An Adobe Postscript file with an ORTEP drawing (30% ellipsoids).

The following tables may be included on request:

Least-squares planes.

Torsion angles.

Intermolecular and hydrogen bond contacts.

Some of the departmental research groups will also have special accounts on the X-ray laboratory computer. These accounts will store the results for several structure determinations.