CIF2CML - automatic processing of chemical crystallography in XML/CML

Chemical Crystallography

Structure validation in chemical crystallography

Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking...

Automated chemical crystallography.

The first fully automated small-molecule robotic X-ray diffractometer is described. After demonstrating the utility of the instrument using multiple samples of ammonium bitartrate, we investigated the conformational chirality of diphenyl dichalcogenide (E(2)Ph(2), where E = S, Se, or Te). Structural and computational studies suggest that the two enantiomers are energetically indistinguishable. ...

Data Processing in Macromolecular Crystallography

Data processing in macromolecular crystallography is the effort by which a user converts a set of raw diffraction data into a list of Bragg reflections with measured intensities. With modern crystallographic hardware the raw data consists of a set of twodimensional detector images, each collected at a particular orientation of the crystal. Data processing may be broken down into four steps: cal...

Chemical crystallography and crystal engineering

Today, there is very little doubt that chemistry owes as much to crystallography as crystallography does to chemistry. This mutual synergy defines modern chemical crystallography.