Structural characterization of Cd-3(O3PC2H4CO2) (2)center dot 2H(2)O from in-house X-ray powder data and NMR

摘要

The title compound poly[[bis(mu-2-carboxylatoethylphosphonato)cadmium] dihydrate], Cd-3(O3PC2H4CO2)(2)center dot 2H(2)O, 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 R-p = 0.1046, R-wp = 0.1378 and R-f = 0.0763 in P2(1)/c. However, the solid-state NMR data could not be explained. The structure was then solved in P21 and the refinement converged with R-p = 0.0750, R-wp = 0.1022 and R-f = 0.0409 and satisfied the NMR requirements.