This record contains the data associated with the manuscript "Engineering  Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation".
It contains three distinct file types: 

- Compressed tar.gz files containing xyz molecular structure files for:
- - The seed linker database of nitrogen-containing ligands from the CoRE2019 MOF database (seed-database.tar.gz)
- - The functionalized linker database generated by adding acidic borane fragments (DL-database.tar.gz)
- - The lewis pair active site database generated by filtering the functionalized linker database above (LPAS.tar.gz)
- - The intermediate 2 database containing the hydrogen activated products from the catalytic cycle for the lewis pair active sites above (I2.tar.gz). Subdirectories contain the initial (all) and the subsequently geometry and chemistry screened subsets (final).
- Compressed chemiscope.json.gz files containing json files for visualization with Chemiscope, which can be uploaded to https://chemiscope.org/ for visualization of the final geometry and chemistry screened candidates (final).
- csv files containing all the available information for the final geometry and chemistry screened candidates (final).

Subdirectories and chemiscope files correspond to the acidic borane fragment (BMe2, BPh2 and BBN).

Additionally, we provide a jupyter notebook (chemiscopify.ipynb) that generates the Chemiscope json files from the csv and xyz files.