Basic Concepts

Basic concepts relevant to X-ray structure determination

This part contains an outline of the overall process of obtaining a crystal structure.

Growing CrystalsSelcting a CrystalCollecting DataIt is worth spending time on selecting a good crystalto reduce problems laterChanging crystallisationconditions can helpproduce good crystalsPlan the diffraction experiment carefully toget good data qualityProcessing DataThis step generates allthe files needed for thesolution and refinementSolvingLocate the electron den-sity maxima, which will bethe initial atom positionsModel BuildingRefiningBuild your structure basedon electron densities and chemical knowledgeLease Squares Refinementwill guide you -- keep goinguntil everything is settled!CheckingMake sure everything inyour structure is perfect!CIF & ReportsGet your structure into apublishable state -- theCIF is the base of that.


A collection of issues related to the crystallographic data


From initial peaks to structure