Crosland, James M, Corlett, Emily K., Scapens, Dave, Guillou, Nathalie, Brown, Steven P. and Walton, Richard I. (2020) Data for Isolated Zirconium centres captured from aqueous solution: the structure of Zirconium Mandelate revealed from NMR crystallography. [Dataset]

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Abstract

Zirconium tetramandelate (2-hydroxy-2-phenylacetate) has been used for selective gravimetric analysis of zirconium for over 70 years. Herein its crystal structure is reported from synchrotron powder X-ray diffraction and 13C solid-state NMR. The complex is a rare example of isolated zirconium cations, rather than the clusters prevalent in aqueous solutions.

Item Type:	Dataset
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	Experimental data
Library of Congress Subject Headings (LCSH):	Zirconium, Nuclear magnetic resonance, Crystallography
Publisher:	University of Warwick, Department of Chemistry
Official Date:	7 July 2020
Dates:	Date Event 7 July 2020 Published
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.cif .magres .xy .txt .docx .999 .array .info .par .protocol .temp .xml .png .ased
Access rights to Published version:	Open Access (Creative Commons)
Copyright Holders:	University of Warwick
Description:	Data record consists of a zip archive containing raw data files, organised into subfolders according to data type, and accompanying readme file. Data includes raw files from NMR experiments, powder XRD data and ESI data. For the calculations, the CIF file after geometry optimisation and the magres-files are included. Further information about specific data files can be found in the accompanying readme.
Date of first compliant deposit:	8 July 2020
Date of first compliant Open Access:	8 July 2020
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID PhD studentship Luxfer MEL Technologies https://www.luxfermeltechnologies.com/ EE18786 Diamond Light Source http://dx.doi.org/10.13039/100011889 EP/L015307/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Depositor Walton, Richard I. 18005

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