London Dispersion driven Compaction of Coordination Cages in the Gas-phase – A combined Ion Mobility and Theoretical Study

The dataset contains NMR spectra, mass and ion mobility spectra, ORCA output files, model structures, crystallographic data, calculated CCS values. Trajectories from MD simulations are not included for size reasons but can be obtained upon request. The Date is structured according to analytical methods. In each folder another meta file explaining the labeling is given. The files can be opened with standard programs (e.g. NMR -> TopSpin, MestReNova; TIMS -> Bruker Compass v. 5.0).