Automatic solution and refinement of crystal structures by means of the package UNIQUE

Autor:	Mercedes Camalli, Riccardo Spagna, C. Giacovazzo, G. Cascarano, D. J. Watkin
Rok vydání:	1991
Předmět:	Optics Computer program Structural Biology business.industry Computer science Direct method Crystal structure business Algorithm Critical point (mathematics)
Zdroj:	Acta Crystallographica Section A Foundations of Crystallography. 47:373-381
ISSN:	0108-7673
Popis:	An automatic procedure for crystal structure solution and refinement has been devised. It is able to take decisions at each critical point of the analysis by taking careful account of all information available at that point. The procedure has been implemented into the package UNIQUE (CRYSTALS+SIR88) and has been applied successfully to a wide variety of crystal structures. In most cases, the complete structure is recovered and refined without any user intervention. R values usually lie in the range 0.08–0.15.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e0b89779c2443596ea558b76d74d963c https://doi.org/10.1107/s010876739100096x Zobrazit plný text záznamu Plný text