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

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) angstrom, beta = 91.9846(6)degrees, V = 1747.704(12) angstrom(3), 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 asyet unknown compound with a triclinic unit cell. (C) The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.