Crystal structure and spectroscopic studies of a new organic monohydrogenmonophosphate dihydrate

The crystal synthesis and structure of a new organic monohydrogenmophosphate (3,4‐Cl₂‐CH₂C₆H₃NH₃)₂HPO₄·2H₂O are reported. This compound crystallizes in the monoclinic P2₁/n with a = 9.081(7) Å, b = 6.501(5) Å, c = 35.423(12) Å, β = 91.09(5)°, V = 2090.9(2) ų, and Z = 4. Crystal structure was solved and refined to R = 0.042, using 2543 independent reflections. It can be described by inorganic layers, including the HPO₄^‐ anions and the H₂O molecules, parallel to (a, b) planes and situated at z = 0 and z = 1/2. The interlayer spacing is occupied by the organic molecules which perform different interactions around the 3D network cohesion. A characterization of this compound by solid‐state (¹³C, ³¹P) MAS NMR and IR spectroscopies is also reported. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)