Data for Isolated Zirconium centres captured from aqueous solution: the structure of Zirconium Mandelate revealed from NMR crystallography

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.