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 = 2.1 %, based on 1700 unique observed diffractions. Salient crystallographic data are: a = 7.7386(1), b = 12.8032(2), c = 5.8292(1), 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 minus Gauche conformation and is coordinated to two calcium ions to form infinite chains along the a axis which alternate Ca polyhedra with tartrate molecules. Interlink among the chains is provided by a three-dimensional network of hydrogen bonds from four water molecules surrounding Ca ion, reinforced by H-bonds from one interstitial water molecule. Micro-Raman and FTIR spectroscopic data are provided.
Ventruti, G., Scordari, F., Bellatreccia, F., DELLA VENTURA, G., Sodo, A. (2015). CALCIUM TARTRATE ESAHYDRATE, CaC4H4O6⋅6H2O: A STRUCTURAL AND SPECTROSCOPIC STUDY. ACTA CRYSTALLOGRAPHICA. SECTION B, STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS, B71, 68-73 [10.1107/S2052520614027516].
CALCIUM TARTRATE ESAHYDRATE, CaC4H4O6⋅6H2O: A STRUCTURAL AND SPECTROSCOPIC STUDY
BELLATRECCIA, FABIO;DELLA VENTURA, Giancarlo;SODO, ARMIDA
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 = 2.1 %, based on 1700 unique observed diffractions. Salient crystallographic data are: a = 7.7386(1), b = 12.8032(2), c = 5.8292(1), 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 minus Gauche conformation and is coordinated to two calcium ions to form infinite chains along the a axis which alternate Ca polyhedra with tartrate molecules. Interlink among the chains is provided by a three-dimensional network of hydrogen bonds from four water molecules surrounding Ca ion, reinforced by H-bonds from one interstitial water molecule. Micro-Raman and FTIR spectroscopic data are provided.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
