Synthesis and structure of heptaaqua{nitrilotris(methylenephosphonato)}(dibarium)sodium monohydrate [Na(H2O)3{μ6-NH(CH2PO3)3}(μ-H2O)3Ba2(H2O)] · H2O

Abstract

Crystals of the monohydrate form of heptaaqua{nitrilotris(methylenephosphonato)}(dibarium) sodium [Na(H₂O₎₃{µ⁶-NH(CH₂PO₃)₃}(µ-H₂O)₃Ba₂(H₂O)] · H₂O are obtained; space group P2₁/c, Z = 4; a = 13.9117(10) Å, b = 11.54030(10) Å, and c = 24.1784(17) Å, ß = 148.785(18)°. The Na atom is coordinated octahedrally by one oxygen atom of a phosphonate group and five water molecules, including two bridging molecules. Ba atoms occupy two inequivalent crystallographic positions with coordination number eight and nine. The coordination spheres of both Ba atoms include two water molecules. Each ligand is bound to one Na atom and five Ba atoms forming three Ba–O–P–O and five Ba–O–P–C–N–C–P–O chelate cycles. In addition to the coordination bonds, molecules, including the solvate water molecule, are involved in hydrogen bonds in the crystal packing.