In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average ...

The research on metal-organic frameworks (MOFs) experienced rapid progress in recent years due to their structure diversity and wide range of application opportunities. Continuous progress of X-ray and neutron diffraction methods enables more and more detailed insight into MOF's structural features and significantly contributes to the understanding of their chemistry. Improved instrumentation a...

SPRAY drying dilute suspensions of bentonit ic montmoriltonite produces a powder tha t shows totally random orientation of the crystallites within a sample large enough to diffract X-rays. The powder is collected by an electrostatic precipitator and can be handled in the normal mounting processes without introducing preferred orientation. Electron micrographs show this powder to be composed on ...

Solid-state density functional theory can be used for crystal structure determination from powder X-ray diffraction data of molecular crystals that are too large and complex for conventional refinement methods.

Crystallographic studies of four zeolitic materials using neutron powder diffraction data are presented. In most cases, these projects benefited from the combined use of neutron and x-ray measurements.