1. Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study
- Author
-
Gennaro Ventruti, Giancarlo Della Ventura, Armida Sodo, Fabio Bellatreccia, Fernando Scordari, Ventruti, G, Scordari, F, Bellatreccia, Fabio, DELLA VENTURA, Giancarlo, and Sodo, Armida
- Subjects
Chemistry ,Hydrogen bond ,Metals and Alloys ,Infrared spectroscopy ,chemistry.chemical_element ,Crystal structure ,Calcium ,Tartrate ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Ion ,chemistry.chemical_compound ,Crystallography ,IR spectroscopy ,calcium tartrate esahydrate ,Materials Chemistry ,micro-Raman ,Molecule ,Calcium tartrate ,charge-flipping method - 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 toR= 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 groupP21212. During the refinement step it was possible to locate all H atoms by difference Fourier synthesis. The tartrate molecule has a (−)-gaucheconformation and is coordinated to two calcium ions to form infinite chains along theaaxis 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.
- Published
- 2015
- Full Text
- View/download PDF