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Figure 2
X-ray crystal structure of (3)2[\supset]C60. (a) Initial mFo–DFc electron-density OMIT map (green) contoured at 3.0σ of the fullerene molecule and the 2mFo–DFc map (blue) of the whole capsule contoured at 1.5σ (the asymmetric unit contains only [1 \over 8] of the capsule, R ≈ 30%). (b) Eight halves of the fullerene moiety in the unit cell (forming four molecules of C60) shown in the final 2mFo–DFc electron-density map contoured at 2.0σ. The four complete dis­ordered C60 molecules (two pairs: red–green and blue–yellow) lying on the fourfold axis are shown, viewed along the crystallographic c axis. (c)/(d) A stick representation of the final structure with refined dis­order of the C60 molecule.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 76| Part 5| October 2020| Pages 815-824
https://doi.org/10.1107/S2052520620009944
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