Single-crystal X-ray diffraction has become one of the most important tools for determining the three-dimensional structures of newly synthesized compounds in inorganic, organometallic and organic chemistry. In the last few decades, the development of high-sensitivity two-dimensional detectors, high-intensity X-ray sources, reliable low-temperature accessories and automatic structure determination routines have extended the range of applications to include smaller crystals and unstable compounds. It has now become possible for chemists (and even undergraduate students) with little formal training in X-ray crystallography to carry out routine crystal structures and publish these results in peer-reviewed chemical and crystallographic journals. As a result, there has been an exponential increase in the number of published crystal structures and the number of entries in the crystallographic databases.In spite of these advances, there a significant numbers of important chemical compounds for which the crystal structures are not routine and advanced crystallographic tools and techniques must be applied. These non-routine problems include various types of twinning and disorder problems. We will utilize examples from our laboratories to illustrate some of the successful methods of obtaining publication-quality structures from problem datasets. We will also comment on some of our concerns regarding limited opportunities for chemistry students to learn crystallography.

Solution and refinement of non-routine crystal structures

243rd National Meeting (2012)

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