Synthesis, ab initio structure determination, and characterization of manganese(III) phenyl phosphonates

Two new manganese(III) phenyl phosphonates, Mn(HO3PC6H5)(O3PC6H5)·H2O and Mn(HO3PC6H5)(O3PC6H5), were synthesized. The crystal structure of Mn(HO3PC6H5)(O3PC6H5) was solved ab initio from powder X-ray diffraction data. This compound crystallizes in the triclinic system, a = 10.2149(5), b = 15.0028(8), c = 5.0324(3) Å, α = 95.563(4)°, β = 116.858(4)°, γ = 95.684(5)°, V = 675.87(6) Å3, space group P1, and Z = 2. The final agreement factors were RWP = 12.8%, RP = 9.1%, and RF = 3.2%. There are 22 non-hydrogen atoms in the asymmetric part of the unit cell, and the positional parameters were refined with the help of soft constraints. The octahedral manganese coordination spheres are distorted due to the Jahn-Teller effect. The structure of this organic–inorganic compound is layered. The thermal behavior of Mn(HO3PC6H5)(O3PC6H5)·H2O was studied and its thermal decomposition product was identified.