Structure Determination from Powder X-Ray Diffraction Data of a Hydrogen-Bonded Molecular Solid with Competing Ferromagnetic and Antiferromagnetic Interactions: The 2-(3,4-Dihydroxyphenyl)-alpha-Nitronyl Nitroxide Radical

摘要

Macroscopic physical properties of molecular solids—mag-netic, electrical, and optical—are generally controlled by inter-molecular electronic interactions. Therefore, the knowledge of the molecular packing is crucial in order to understand and correlate the bulk properties of a given material with its microscopic characteristics. When no single crystals with suitable size and or good quality can be grown and the crystal structure of a given compound is needed, one is forced to use the X-ray diffraction data obtained from powder samples. Consequently, the development and improvement of methods allowing structure determinations from powder diffraction data are nowadays strongly demanded.