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Glycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction

Fortes, AD; Howard, CM; Wood, IG; Gutmann, MJ; (2016) Glycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction. Acta Crystallographica Section E: Crystallographic Communications , E72 (10) pp. 1438-1445. 10.1107/S2056989016014304. Green open access

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Abstract

Single crystals of glycine zinc sulfate penta-hydrate [systematic name: hexa-aqua-zinc tetra-aquadiglycinezinc bis-(sulfate)], [Zn(H2O)6][Zn(C2H5NO2)2(H2O)4](SO4)2, have been grown by isothermal evaporation from aqueous solution at room temperature and characterized by single-crystal neutron diffraction. The unit cell contains two unique ZnO6 octa-hedra on sites of symmetry -1 and two SO4 tetra-hedra with site symmetry 1; the octa-hedra comprise one [tetra-aqua-diglycine zinc](2+) ion (centred on one Zn atom) and one [hexa-aqua-zinc](2+) ion (centred on the other Zn atom); the glycine zwitterion, NH3(+)CH2COO(-), adopts a monodentate coordination to the first Zn atom. All other atoms sit on general positions of site symmetry 1. Glycine forms centrosymmetric closed cyclic dimers due to N-H⋯O hydrogen bonds between the amine and carboxyl-ate groups of adjacent zwitterions and exhibits torsion angles varying from ideal planarity by no more than 1.2°, the smallest values for any known glycine zwitterion not otherwise constrained by a mirror plane. This work confirms the H-atom locations estimated in three earlier single-crystal X-ray diffraction studies with the addition of independently refined fractional coordinates and Uij parameters, which provide accurate inter-nuclear X-H (X = N, O) bond lengths and consequently a more accurate and precise depiction of the hydrogen-bond framework.

Type: Article
Title: Glycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1107/S2056989016014304
Publisher version: https://doi.org/10.1107/S2056989016014304
Language: English
Additional information: Copyright © 2016 Forteset al. This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited (https://creativecommons.org/licenses/by/2.0/uk/). Supporting information is available at http://scripts.iucr.org/cgi-bin/sendsup?wm5318
Keywords: crystal structure; glycine; zinc sulfate; zwitterion; dimer; neutron diffraction
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1523133
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