Crystal structures of some acid salts of monobasic acids. Part XVII. Structure of sodium hydrogen diacetate, redetermined by neutron diffraction

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Abstract
The crystal structure of the title compound has now been studied by neutron diffraction, based on some 300 independent reflexions, and refined by anisotropic least-squares to R 8·3%. The main features determined previously by X-ray diffraction of this highly symmetrical (cubic) structure are confirmed; the positions and vibrational motions of the hydrogen atoms have been elucidated. The short hydrogen bond, lying across a two-fold axis between tow crystallographically equivalent acetate groups, has O ⋯ O 2·475(14)Å, and O ⋯ H ⋯ O 176(2)°, implying that the bond is not significantly bent. There is a large amplitude of internal libration of the methyl groups, estimated at ca. 26°(root-mean-square). This is discussed in relation to the packing of the methyl groups, which is evidently loose, in spite of there being two C ⋯ C contacts much closer than twice the conventional van der Waals radius of methyl carbon (2·0 Å).

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