International Tables for Crystallography
Access to online content requires a licence
Solving crystal structures using reciprocal-space methods International Tables for Crystallography (2019). Vol. H, ch. 4.2, pp. 395-413 [ doi:10.1107/97809553602060000957 ] Abstract This chapter discusses the theoretical background and the practical tools for solving structures from powder-diffraction data using reciprocal-space methods. In particular, it describes the basic concepts of direct methods, Patterson methods, charge flipping and maximum-entropy methods. Developments of these methods aimed at coping with the problems typically facing structure solution using powder-diffraction data (e.g. peak overlap, preferred orientation) are also discussed. A brief description is also given of current software packages based on reciprocal-space techniques in which constantly evolving theories are implemented. Examples using some of these packages are given, and raw powder-diffraction data for some of the examples can be downloaded and explored. |
Supporting information
Powder-diffraction data for chromium chromate tetrachromate in xy format. DOI: 10.1107/97809553602060000957/Hach4o2sup1.txt
Powder-diffraction data for clomipramine hydrochloride in xy format. DOI: 10.1107/97809553602060000957/Hach4o2sup2.txt
Powder-diffraction data for 1,4-bis-(2phenethyloxy-ethanesulfonyl)-piperazine in xy format. DOI: 10.1107/97809553602060000957/Hach4o2sup3.txt
Access, prices and ordering
International Tables for Crystallography is available online as a full set of volumes through Wiley.
If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.
About International Tables for Crystallography
International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.