The Devil Is in the Details: Pitfalls and Ambiguities in the Analysis of X-ray Powder Diffraction Data of 2D Covalent Organic Frameworks

Overview

Journal JACS Au

Publisher American Chemical Society

Date 2025 Jan 31

PMID 39886574

Authors

Samuel Van Gele

Sebastian Bette

Bettina V Lotsch

Affiliations

Soon will be listed here.

Abstract

X-ray powder diffraction (XRPD) data of covalent organic frameworks (COFs) seem to be simple and apparently do not contain a lot of structural information, as these patterns usually do not show more than 3-5 distinguishable Bragg peaks. As COFs are inherently complex materials exhibiting a variety of disorder phenomena like stacking faults, layer curving, or disordered solvent molecules populating the pores, the interpretation of XRPD patterns is far from being trivial. Here we emphasize the critical need for precision and caution in XRPD data acquisition, refinement, and interpretation to avoid common pitfalls and overinterpretations in data analysis. This perspective serves as a comprehensive guide, educating the community on the nuances of refinement processes necessary for advancing COF research with clarity and accuracy.

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