biostudies-literatureFortes ADScience and Technology Facilities Council1438-1445https://www.ebi.ac.uk/biostudies/studies/S-EPMC5050772biostudies-literatureUnknown72(Pt 10)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 <i>U_ij</i> parameters, which provide accurate inter-nuclear <i>X</i>-H (<i>X</i> = N, O) bond lengths and consequently a more accurate and precise depiction of the hydrogen-bond framework.Acta crystallographica. Section E, Crystallographic communicationsGlycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction.PMC5050772ST/K000934/1Wood IGHoward CMGutmann MJFortes ADfalseGlycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction.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 <i>U_ij</i> parameters, which provide accurate inter-nuclear <i>X</i>-H (<i>X</i> = N, O) bond lengths and consequently a more accurate and precise depiction of the hydrogen-bond framework.2016-01-01T00:00:00Z2016 Oct2024-11-05T23:35:36.481Z2019-03-27T02:25:54ZS-EPMC50507722774693710.1107/S2056989016014304