Abstract
Crystals of [Ca(C3H2N3O3)(H2O)6]+ · (C3H2N3O3)− · H2O (I) are restudied by X-ray crystallography. The previous X-ray study is shown to be incorrect. The crystal structure of I (space group \(P\bar 1\), a = 6.503 A, b = 10.830 A, c = 11.824 A, α = 103.58°, β = 92.64°, γ = 98.82°, Z = 2) is solved by a direct method and refined by the full-matrix least-squares method in the anisotropic approximation to R = 0.037 for 2792 independent reflections (CAD4 automated diffractometer, λMoKα radiation). In the [Ca(C3H2N3O3)(H2O)6]+ complex cation, the coordination polyhedron of the Ca atom is a strongly distorted octahedron with one additional vertex. The crystal of I contains a developed three-dimensional system of interionic (intermolecular) hydrogen bonds involving all H atoms.
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