 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 3]](tw5008fig3mag.jpg)
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Figure 3
Analysis of simulated PDFs of well known cluster structures. (a) Simulated PDFs of a decatungstate polyoxometallate cluster from the Na5(H7W12O42)(H2O)20 crystal structure (blue) (Redrup & Weller, 2009  ), a C60 buckyball from a single unit cell of a C60 crystal structure (green) (Chen & Yamanaka, 2002) and a paratungstate polyoxometallate cluster obtained from the (Ba(H2O)2{H[N(CH3)2]CO}3)2(W10O32){H[N(CH3)2]CO}2 crystalline model (red) (Poimanova et al., 2015). Simulation parameters were chosen to mimic typical measured PDF datasets and are listed in Section A in the supporting information. (b)–(d) Results of using ClusterFinder on the three simulated PDFs where the atoms with the (b) 40, (c) 60 and (d) 12 atoms with the lowest ![[\Delta R^i_{\rm wp}]](teximages/tw5008fi1.svg){kind=small} values have been coloured yellow, while the rest are coloured blue. Section C in the supporting information shows a similar representation but where the atom-removal values are directly shown using a continuous colour bar. Oxygen atoms are coloured red and polyhedra are coloured according to their metal atom centre. |
![[Figure 3]](tw5008fig3.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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