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Figure 5
An illustration of how ClusterFinder is used to screen the ICSD for the correct starting model for an experimental PDF obtained from α-Keggin clusters in solution. For each structure in the ICSD, the ClusterFinder procedure is performed, and the atoms are colour coded based on their impact on fit quality using a continuous colour bar. Afterwards, the ICSD structures are sorted according to their average [\Delta R^i_{\rm wp}] values. The five candidate ICSD structures with the lowest average Rwp value are highlighted. The top five candidates are all starting templates exclusively comprising essential cluster structures – clusters in which no atoms need removal and that thereby inherently match their target cluster. An example of an essential α-Keggin structure with additional atoms (non-essential structure) is shown to exemplify that ClusterFinder provides meaningful atomic rankings of non-essential structures. Oxygen atoms are coloured red. Atoms different from W, Fe, Mo or O are omitted for clarity.

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ISSN: 2053-2733
Volume 80| Part 2| March 2024| Pages 213-220
https://doi.org/10.1107/S2053273324001116
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