Small-Molecule X-Ray Crystallography Lab

Director: Victor Day, Ph.D.

This lab uses diffraction methods to determine high-precision three-dimensional crystal structures of small molecules and to identify polycrystalline materials. We are part of the Molecular Structures Group (MSG) at KU, a campus wide facility encompassing NMR, Mass Spectrometry, X-ray Crystallography (large and small), Biochemical Services, and Molecular Graphics and Modeling Laboratories.

Single crystals are studied with molybdenum radiation using the in-house Bruker SMART APEX diffractometer that is equipped with a charge-coupled device (CCD) area detector and an Oxford Cryostream low temperature device. Most single-crystal studies are conducted at a temperature of 100K but studies can be performed at any temperature between room temperature and 80K. Data for very small or poorly-diffracting single crystals or samples which require highly accurate anomalous dispersion data are presently collected off-campus using copper radiation on a Bruker Proteum CCD area detector equipped with special x-ray optics and a rotating anode. The single crystal studies range from the use of x-ray crystallography as a routine analytical tool for identifying reaction products to detailed studies of bonding subtleties in complex inorganic molecules and hydrogen-bonded organic species. Although the lab always prefers to work with single-domain specimens, it routinely determines structures for twinned samples with multiple domains when single-domain crystals cannot be obtained. Final structural results can usually be obtained within 24 hours of the start of data collection.

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