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Structural characterization of Cd3(O3PC2H4CO2)2.2H2O from in-house X-ray powder data and NMR
Naima Bestaoui1, Xiang Ouyang, Florence Fredoueil
1Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.
Abstract:
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.
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