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Synthesis and crystal structure of the novel metal organic framework Zn(C3H5NO2S)2

AuthorsFerrer, Pilar CSIC ORCID; Silva, Iván da CSIC ORCID; Rubio-Zuazo, J. CSIC ORCID; Castro, Germán R. CSIC ORCID
KeywordsZinc-cystine MOF
Powder X-ray diffraction
Structure determination
Issue DateDec-2014
PublisherCambridge University Press
CitationPowder Diffraction 29(4): 366-370 (2014)
AbstractThe crystal structure of the novel metal organic framework (MOF) Zn(C3H5NO2S)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 monodentate 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 22), with a = 20.0906(7), b = 9.5842(3), c = 5.018 89(13), and V = 966.40(5) Å3, with Z = 4. The structure was determined using a direct space approach, by means of the Monte Carlo technique, followed by Rietveld refinement.
Publisher version (URL)https://doi.org/10.1017/S0885715614000554
Identifiersdoi: 10.1017/S0885715614000554
e-issn: 1945-7413
issn: 0885-7156
Appears in Collections:(ICMM) Artículos
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