Phase transition analysis in a cadmium-based coordination polymer via non-negative matrix factorization

Coordination polymers (CPs) frequently exhibit intricate structural phase transitions.[1] While powder X-ray diffraction (PXRD) is excellent for studying bulk samples, including their dynamic behavior, its analysis is often complicated by the high overlap of reflections, making structural solution challenging.[2] Here, we introduce a new cadmium(II)-based CP, that shows multiple temperature-induced phase transitions with only subtle changes in its PXRD patterns. To resolve these ambiguities, we applied Nonnegative Matrix Factorization (NMF)[3] to in situ variabletemperature PXRD data, which provided insights into structural transformations that would have been inaccessible through traditional crystallographic tools alone. [1] Angew. Chem. 2022, 61, 14, e202117417. [2] R. Dinnebier, M. Müller. Modern diffraction methods. 2012, pp. 27-60. [3] IEEE Trans. Knowl. Data Eng. 2013, 25, 6, 1336.