The crystal structure of the microporous solid MAPO-39 (ATN) refined from single crystal diffraction data
Abstract
MAPO-39 is a crystalline magnesiumaluminophosphate with an idealized framework composition Al7MgHP8O32 and a crystal structure corresponding to zeolite framework topology ATN, FW = 974.0, tetragonal, space group I4/m, a = 13.2088(2) Å, c = 5.2771(2) Å, V = 920.71(6) Å3, Z = 1, Dx = 1.754 Mg m−3, μ (MoKα) = 0.65 mm−1, λ(MoKα) = 0.71069 Å, μ(CuKα) = 6.30 mm−1, λ(CuKα) = 1.5418 Å, F(000) = 479. The intensities of 9733 reflections were measured on a single crystal X-ray diffractometer with MoKα, radiation, and 3253 reflections with CuKα radiation. Both data sets were combined and 1304 averaged unique intensities obtained, refinement on |F|, R = 0.093, Rw = 0.024, including all unobserved and weak Fhkl. A previously published structural model of MAPO-39 with wide 1-dimensional pores outlined by 8-rings in space group I[unk] and based on X-ray powder diffraction data has been essentially confirmed for MAPO-39. It did not prove possible to locate precisely the template molecules in the wide pores of MAPO-39, most probably because these molecules are highly disordered. The narrower channels outlined by saddle-shaped 8-rings are small enough to be locally plugged by inverted phosphate and aluminate tetrahedra which stick out into the 1-dimensional pore. The magnesium atoms in MAPO-39 replace statistically part of the aluminium atoms in the framework. The net of primary bonds P–O and Al–O of MAPO-39 corresponds to Net 8′ predicted by Wells (Three-dimensional nets and polyhedra, New York, Wiley, 1977, p. 134) as a possible tetrahedral framework. It is the tetragonal equivalent of the hexagonal cancrinite net.
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