Crystal structure and phase transition of bis-aqua-sebacato magnesium Mg(C10H16O4)2(H2O)2

The (bis aqua)(sebacato)magnesium Mg((κ2)-(κ1-κ1)-μ3-C10H16O4)(H2O)2 was synthesized by hydrothermal route. The structure was solved ab initio using optimisation methods from powder X-ray diffraction (PXRD) laboratory data. The structure crystallises in the monoclinic space group P21/c with a = 17.336(1) Å, b = 7.456(1) Å, c = 9.573(1) Å, β = 96.43 (1) °, V = 1229.61(9) Å3, Dx = 1.407 g cm−3 and Z = 4. Rietveld refinement from 399 reflexions leads to a reliability factor Rbragg = 0.06. The structure consists of double sheets of Mg2+ centred O-octahedra linked by H-bonds and bridged by sebacate anions along [100], building a 3D metal-organic framework ‘MOF’. Heating at 100 °C provokes the condensation of the octahedra in an anhydrous compound Mg(C10H16O4).

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