粉末未知結晶構造解析の紹介

抄録

Structure Determination from Powder Diffraction data (SDPD) technique for organic and organo-metallic molecular crystals has been developed since 1990s, and is now widely used. The X-ray powder diffraction data has a difficulty in extraction of correct intensity data from overlapping diffraction peaks, however, the development of direct space method overcomes the difficulty, leading to the progress of this area. The SDPD technique was composed of the indexing, intensity extraction, initial structure solution, structure refinement steps and each of them requires very careful treatments. This technique is usually used for crystal structure determination of powdery crystals, and also phase transition and crystalline-state reaction are examined by SDPD technique because single crystallinity is lost in such phenomena.