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

Published online by Cambridge University Press:  09 September 2014

P. Ferrer ,
I. da Silva ,
J. Rubio-Zuazo  and
G. R. Castro
P. Ferrer*
Affiliation:
SpLine-BM25, ESRF (European Synchrotron Radiation Facility), 6 rue Jules Horowitz, 38000 Grenoble, France ICMM-CSIC (Instituto de Ciencia de Materiales de Madrid), 28049 Cantoblanco, Madrid, Spain Diamond Light Source, Harwell Science and Innovation Campus, Chilton, Didcot OX11 0DE, United Kingdom
I. da Silva
Affiliation:
SpLine-BM25, ESRF (European Synchrotron Radiation Facility), 6 rue Jules Horowitz, 38000 Grenoble, France ICMM-CSIC (Instituto de Ciencia de Materiales de Madrid), 28049 Cantoblanco, Madrid, Spain ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX, United Kingdom
J. Rubio-Zuazo
Affiliation:
SpLine-BM25, ESRF (European Synchrotron Radiation Facility), 6 rue Jules Horowitz, 38000 Grenoble, France ICMM-CSIC (Instituto de Ciencia de Materiales de Madrid), 28049 Cantoblanco, Madrid, Spain
G. R. Castro
Affiliation:
SpLine-BM25, ESRF (European Synchrotron Radiation Facility), 6 rue Jules Horowitz, 38000 Grenoble, France ICMM-CSIC (Instituto de Ciencia de Materiales de Madrid), 28049 Cantoblanco, Madrid, Spain
*
a)Author to whom correspondence should be addressed. Electronic mail: pilar.ferrer-escorihuela@diamond.ac.uk
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Abstract

The 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 P212121), 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.

Keywords

zinc-cystine MOFpowder X-ray diffractionstructure determination
Type
Technical Articles
Information
Powder Diffraction , Volume 29 , Issue 4 , December 2014 , pp. 366 - 370
Copyright
Copyright © International Centre for Diffraction Data 2014 

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