Abstract
A new model for analysing the temperature evolution of anisotropic displacement parameters (ADP's) is presented. It allows for a separation of temperature-dependent from temperature-independent contributions to ADP's and provides a fairly detailed description of the temperature-dependent large-amplitude molecular motions in crystals in terms of correlated atomic displacements and associated effective vibrational frequencies. It can detect disorder in the crystal structure, systematic error in the diffraction data and the effects of non-spherical electron-density distributions on ADP's in X-ray data. The analysis requires diffraction data measured at multiple temperatures.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Acta crystallographica. Section A, Foundations of crystallography
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.