Computational protocol: Ratchet-free solid-state inertial rotation of a guest ball in a tight tubular host

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[…] Six single crystals of (P)-(12,8)-[4]CC⊃C60 were obtained from a methanol/dichloromethane (ca. 1:1 v/v) solution at 3 °C. A single crystal was mounted on a thin polymer tip with cryoprotectant oil. The diffraction analyses with synchrotron X-ray sources were conducted, respectively, at 95, 140, 180, 220, 260, and 295 K at beamline PF-AR NE3A with the Dectris PILATUS 2M-F PAD detectors at the KEK Photon Factory. Temperature was controlled by the cooling device developed in KEK Photon Factory with dry nitrogen gas flow. The diffraction data were processed with the XDS software program. The structure was solved by direct method and refined by full-matrix least-squares on F2 using the SHELXL-2014/7 program suite running with the Yadokari-XG 2009 software program. In the refinements, fullerene molecules were treated as four rigid body models and restrained by SIMU, alkyl groups were partially restrained by SIMU, DFIX, and DANG, and diffused solvent molecules were treated by SWAT. Twinning was treated with TWIN/BASF instructions. The non-hydrogen atoms were analyzed anisotropically, and hydrogen atoms were input at the calculated positions and refined with a riding model. Electron density mapping was performed on a COOT software program. The Hirshfeld surface analyses were performed using the CrystalExplorer software program. The refinement data are shown in Supplementary Tables –. […]

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