Crystal structure of tris(N-benzylpurin-6-ammonium) (μ12-phosphato)- tetracosakis(μ2-oxo)-dodecaoxododecamolybdenum pentahydrate, [C12H12N5]3[PMo12O40] · 5H2O

Abstract

Source of materialAmixture of N -benzyl-purin-6-amine (0.3 mmol), H 3 PMo 12 O 40 (0.1 mmol) and H 2 O(7mL) was sealed in a15mLTeflon-lined stainless steel autoclave and heated at 120°Cfor 2days. After the mixture was slowly cooled to room temperature, brown crystals were isolated by filtration and washed with distilled water (yield ca. 90 %based on Mo). DiscussionThe title crystal structure consists of aK eggin heteropolyoxometalate, [PMo 12 O 40 ] 3− anion, three protonated N-benzyl-purin-6-amine cations and five lattice water molecules. In the wellknown Keggin group, there are 12 MoO 6 octahedra and one PO4 tetrahedron. The octahedra are arranged in four groups of three edge-shared ones Mo 3 O 16 ,which are joined to each other by sharing corners. The PO 4 tetrahedron is located in the centre of the polyoxo anion by sharing its Oa toms with the four Mo 3O16 groups. The P-Odistances are in the range of 1.524 (5) . There is extensive intermolecular hydrogen bonding in the compound, via which adjacent moieties in the structure are connected, and a4-membered linear water cluster (O41, O42, O43 and O44) is formed, thus stabilizing the three-dimensional network.