Neutron diffraction study of the crystal structure of ethylene oxide deuterohydrate at 80°K

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Abstract
A single crystal neutron diffraction study of 6 C2H4O⋅46 D2O at 80 °K has confirmed the higher symmetry space group Pm3n and has provided more precise structural data relating to the hydrogen bonding in this clathrate hydrate. The four unique hydrogen‐bonding interactions which form the edges of the polyhedra of involve three bonds with D...O lengths of 1.726, 1.757, and 1.761 Å and three longer bonds of 1.797, 1.802, and 1.818 Å. The three longer bonds form the edges of hexagons, while the shorter ones occur only in the pentagons. There is a definite trend for the longer bonds to be associated with shorter covalent O–D distances and greater deviations from O–D...O linearity. The scattering density of the ethylene oxide guest molecule was best fitted by a model with 24‐fold disorder, more consistent with small barriers to reorientation than with free rotation. A residual scattering density was also observed within the dodecahedra, corresponding to approximately 0.4 mole per unit cell of occluded air.

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