This dataset is linked to the epsrc DTP award EP/M508159 and epsrc funded ARCHIE-WeSt High Performance Computer award EP/K000586/1. It consists of 3 files:
1. NMR data (zip file)
2. X-ray crystallographic information file (zip file)
3. DFT calculations data - the optimised structures, vibrational frequencies and all related energy data (zip)
Note that specialist programs are required to view the raw data provided: the NMR data in file 1 requires a program such as Topspin or Mestrelab to view. The X-ray crystallographic information (file 2) requires a program such as Mercury or Diamond. The DFT calculation data in file 3 requires a program such as Gaussian 16 to view.
The paper has been published in the European Journal of Inorganic Chemistry.
Data embargo until 03/08/21