2022
DOI: 10.3390/cryst12020283
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Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study

Abstract: 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 orientation of displacement ellipsoids and hence the directionality of atomic movement, but the harmonic approximation underestimates the amplitudes of motion by about 20%. This systematic but modest underestimation can on… Show more

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