A second polymorph of sodium di­hydrogen citrate NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison

摘要

The crystal structure of a second polymorph of sodium di­hydrogen citrate, Na⁺·H2C6H5O7 ⁻, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The powder pattern of the commercial sample used in this study did not match that corresponding to the known crystal structure [Glusker et al. (1965). Acta Cryst. >19, 561–572; refcode NAHCIT]. In this polymorph, the [NaO7] coordination polyhedra form edge-sharing chains propagating along the a axis, while in NAHCIT the octa­hedral [NaO6] groups form edge-sharing pairs bridged by two hy­droxy groups. The most notable difference is that in this polymorph one of the terminal carboxyl groups is deprotonated, while in NAHCIT the central carboxyl­ate group is deprotonated, as is more typical.