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oai:figshare.com:article/33806929 2026-09-15T16:40:42Z portal_1197 item_type_3 month_year_09_2026

Data for Isolated Zirconium centres captured from aqueous solution: the structure of Zirconium Mandelate revealed from NMR crystallography James M Crosland (24945676) Emily K. Corlett (8275893) Dave Scapens (3600473) Nathalie Guillou (1934608) Steven P. Brown (1296819) Richard I. Walton (1328463) Zirconium Nuclear magnetic resonance Crystallography Migrated from ePrints 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.<br><br>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. 2020-07-07T00:00:00Z Dataset Dataset 10.82444/warw.33806929.v1 https://figshare.com/articles/dataset/Data_for_Isolated_Zirconium_centres_captured_from_aqueous_solution_the_structure_of_Zirconium_Mandelate_revealed_from_NMR_crystallography/33806929 CC BY 4.0