Absolute refinement of crystal structures by X-ray phase measurements

Author(s)

Morelhao, Sergio L. ; Amirkhanyan, Zohrab G. ; Remedios, Claudio M. R.

• Document type: Journal article
• Source: ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES; v. 71, p. 6-pg., 2015-05-01.

Abstract

A pair of enantiomer crystals is used to demonstrate how X-ray phase measurements provide reliable information for absolute identification and improvement of atomic model structures. Reliable phase measurements are possible thanks to the existence of intervals of phase values that are clearly distinguishable beyond instrumental effects. Because of the high susceptibility of phase values to structural details, accurate model structures were necessary for succeeding with this demonstration. It shows a route for exploiting physical phase measurements in the crystallography of more complex crystals. (AU)

• FAPESP's process: 14/08819-1 - XXIII Congress and General Assembly of the International Union of Crystallography
• Grantee: Sérgio Luiz Morelhão
• Support Opportunities: Research Grants - Meeting - Abroad
• FAPESP's process: 12/01367-2 - X-RAY PHASE MEASUREMENTS USED AS A PROBE OF SMALL STRUCTURAL CHANGES INDUCED BY DOPANTS IN CRYSTALS OF TECHNOLOGICAL RELEVANCE
• Grantee: Zohrab Gevorg Amirkhanyan
• Support Opportunities: Scholarships in Brazil - Post-Doctoral