Data for "Diastereoselective Self-Assembly of Low-Symmetry PdnL2n Nanocages through Coordination-Sphere Engineering"

<p>In the following subdirectories are the input and outputs of cage and face analysis for:</p> <p>Published DOI: 10.1002/anie.202315451</p> <p>Previously uploaded in <span>10.5281/zenodo.8432296 and </span><a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer"><span>https://github.com/andrewtarzia/citable_data</span></a></p> <p>Note that all scripts are self-contained. There is some duplicate code between them.</p> scripts: <ul> <li> build_cages.py: <ul> <li>Builds the Pd2L4 cage models.</li> <li>Some manual optimisation is assumed.</li> <li>Paths for xTB and GULP are set to my machine.</li> <li>All outputs are relative to working directory.</li> </ul> </li> <li> build_dwall_triangles.py: <ul> <li>Builds the Pd3L6 cage models.</li> <li>Some manual optimisation is assumed.</li> <li>Paths for xTB and GULP are set to my machine.</li> <li>All outputs are relative to working directory.</li> </ul> </li> </ul>