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The crystal structure of lithium benzilate hemihydrate (C(14)H(11)O(3)(-)Li(+).0.5H(2)O) was solved from synchrotron powder diffraction data. This compound crystallizes in the monoclinic space group P2(1)/a. The structure was solved via the direct space search for two benzilate fragments using the simulated-annealing program DASH, localization of the lithium ions and water molecule from a difference Fourier map, and a restrained Rietveld refinement (R(wp) = 0.0687). The structure is a coordination polymer of Li(2)(C(14)H(11)O(3))(2).H(2)O(2) tetramers building helical fourfold one-dimensional channels parallel to 010. Inside the channels the tetrahedral coordination spheres of the lithium ions contain hydroxyl and carbonyl groups, and water molecules. The water molecule functions as the cohesive entity forming extended hydrogen-bonded chains running along 010, and bifurcated donor hydrogen bonds with the two nearest carboxylates. At the outer edge of the channels, weaker intermolecular C-H.Ph hydrogen bonds along 100 and 001 contribute to the supramolecular aggregation of the structure.
Mora et al. (Thu,) studied this question.