Synthesis and crystal structure of the novel metal organic framework Zn(C_3H_5NO_2S)_2

摘要

The crystal structure of the novel metal organic framework (MOF) Zn(C_3H_5NO_2S)_2 is described. This MOF can serve as a model for active sites in metalloproteins, on diverse activities such as structural or catalytic functions. Each half of the amino acid act as a bidentate ligand to one Zn and as a monoden-tate ligand to another Zn, while the disulphide bond presents an important structural function, stabilizing the crystal packing. The structure has been obtained ab initio from synchrotron X-ray powder diffraction data. The compound crystallizes in the orthorhombic system (space group P2_12_12_1), with a = 20.0906(7), b = 9.5842(3), c = 5.018 89(13), and V= 966.40(5) A~3, with Z = 4. The structure was determined using a direct space approach, by means of the Monte Carlo technique, followed by Rietveld refinement.