The crystal structure of calcium tartrate esahydrate, CaC4H4O6·6H2O, has been solved by the charge-flipping method from single-crystal X-ray diffraction data and refined to R = 0.021, based on 1700 unique observed diffractions. Salient crystallographic data are: a = 7.7390 (1), b = 12.8030 (2), c = 5.8290 (1) Å, Z = 2, and space group P21212. During the refinement step it was possible to locate all H atoms by difference Fourier synthesis. The tartrate molecule has a (-)-gauche conformation and is coordinated to two calcium ions to form infinite chains along the a axis which alternate Ca polyhedra with tartrate molecules. The chains are interlinked by a three-dimensional network of hydrogen bonds from four water molecules surrounding the Ca ion, reinforced by hydrogen bonds from one interstitial water molecule. Micro-Raman and FT-IR spectroscopic data are provided.

Calcium tartrate esahydrate, CaC4H4O6.6H2O: A structural and spectroscopic study

VENTRUTI, GENNARO;SCORDARI, Fernando;
2015-01-01

Abstract

The crystal structure of calcium tartrate esahydrate, CaC4H4O6·6H2O, has been solved by the charge-flipping method from single-crystal X-ray diffraction data and refined to R = 0.021, based on 1700 unique observed diffractions. Salient crystallographic data are: a = 7.7390 (1), b = 12.8030 (2), c = 5.8290 (1) Å, Z = 2, and space group P21212. During the refinement step it was possible to locate all H atoms by difference Fourier synthesis. The tartrate molecule has a (-)-gauche conformation and is coordinated to two calcium ions to form infinite chains along the a axis which alternate Ca polyhedra with tartrate molecules. The chains are interlinked by a three-dimensional network of hydrogen bonds from four water molecules surrounding the Ca ion, reinforced by hydrogen bonds from one interstitial water molecule. Micro-Raman and FT-IR spectroscopic data are provided.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11586/177239
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