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 groupC2/c(#15) witha= 25.15601(17),b= 10.90724(6),c= 6.37341(4) Å,β= 91.9846(6)°,V= 1747.704(12) Å3, andZ= 8. The Sr coordination and the hydrogen bonding result in a layered structure. The SrO8coordination polyhedra share edges to form corrugated layers parallel to thebc-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 symbolR2,2(12). After storage for 2 years, partial re-crystallization occurred, to an as-yet unknown compound with a triclinic unit cell.
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