Structural characterization of Cd3(O3PC2H4CO2)2.2H2O from in-house X-ray powder data and NMR.

The title compound poly[[bis(mu-2-carboxylatoethylphosphonato)cadmium] dihydrate], Cd3(O3PC2H4CO2)2.2H2O, was prepared by a hydrothermal reaction and its crystal structure determined from in-house powder data. The structure was solved in both P2(1)/c and P2(1) space groups. The refinement converged with Rp = 0.1046, R(wp) = 0.1378 and Rf = 0.0763 in P2(1)/c. However, the solid-state NMR data could not be explained. The structure was then solved in P2(1) and the refinement converged with Rp = 0.0750, Rwp = 0.1022 and R(f) = 0.0409 and satisfied the NMR requirements.