This, along with the complexity of the molecular structure, meant that structure solution via direct methods was not possible.
Instead the indexing solutions obtained from the single crystal studies were used as a starting point for structure solution from the powder diffraction data using the program FOX . Further corroboration that the crystal structure was correct was obtained by performing full-profile Rietveld refinements on all of the collected powder diffraction patterns.
DFT calculations have previously explored the relative energies of a range of conformations for the isolated molecule and have found that there are four conformations that are energetically favourable on steric grounds . Based on the unit-cell volumes reported previously, our results show that over the pressure range 1. This presumably reflects the relatively low barrier to interconversion between the two molecular conformations and so it seems unlikely that recovery could be achieved unless low temperatures were employed.
The level of complexity of this crystal structure extends the limits to which high-pressure techniques may be applied, and highlights the need for employing a range of different methods for structure solution. References  A. Nielsen, A. Chafin, S. Christian, et al. Gump, C. Stoltz and S. Peiris, AIP Conf. Peiris and J. Gump, Static Compression of Energetic Materials eds. Peiris and G. Piermarini Springer, Berlin, Germany, Russell, P.
Miller, G. Piermarini and S. Block, J. Favre-Nicolin and R. Kholod, S.
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