Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study

Anisotropic displacement parameters (ADPs) for an organopalladium complex were obtained from synchrotron diffraction data between 100 and 250 K and compared to the results from first-principles calculations at the harmonic approximation. Calculations and experiments agree with respect to the orienta...

Full description

Bibliographic Details

Published in:	Crystals
Main Authors:	Damian Mroz, Ruimin Wang, Carsten Paulmann, Ulli Englert, Richard Dronskowski
Format:	Article
Language:	English
Published:	MDPI AG 2022-02-01
Subjects:	displacement parameters harmonic approximation resolution quasi-harmonic approximation synchrotron radiation temperature-resolved diffraction
Online Access:	https://www.mdpi.com/2073-4352/12/2/283