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Crystal structure of strontium hydrogen citrate monohydrate, Sr(HC6H5O7)(H2O)

Published online by Cambridge University Press:  16 March 2021

James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois60616, USA North Central College, 30 N. Brainard St., Naperville, Illinois60540, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of strontium hydrogen citrate monohydrate has been solved using laboratory X-ray powder diffraction data, refined using both laboratory and synchrotron data, and optimized using density functional techniques. Strontium hydrogen citrate monohydrate crystallizes in space group C2/c (#15) with a = 25.15601(17), b = 10.90724(6), c = 6.37341(4) Å, β = 91.9846(6)°, V = 1747.704(12) Å3, and Z = 8. The Sr coordination and the hydrogen bonding result in a layered structure. The SrO8 coordination polyhedra share edges to form corrugated layers parallel to the bc-plane. Hydrogen bonds between the carboxylic acid groups and water molecules link the layers. Intermolecular hydroxyl–carboxyl hydrogen bonds also link the layers in a ring pattern with a graph set symbol R2,2(12). After storage for 2 years, partial re-crystallization occurred, to an as-yet unknown compound with a triclinic unit cell.

Keywords

citratestrontiumRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 36 , Issue 2 , June 2021 , pp. 120 - 128
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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