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Calcium tartrate esahydrate, CaC 4 H 4 O 6 ·6H 2 O: a structural and spectroscopic study
Author(s) -
Ventruti Gennaro,
Scordari Fernando,
Bellatreccia Fabio,
Della Ventura Giancarlo,
Sodo Armida
Publication year - 2015
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520614027516
Subject(s) - tartrate , molecule , crystallography , hydrogen bond , raman spectroscopy , crystal structure , chemistry , ion , crystal (programming language) , x ray crystallography , single crystal , diffraction , inorganic chemistry , physics , programming language , organic chemistry , computer science , optics
The crystal structure of calcium tartrate esahydrate, CaC 4 H 4 O 6 ·6H 2 O, 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 P 2 1 2 1 2. 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.