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

In the following subdirectories are the input and outputs of cage and face analysis for:

Published DOI: 10.1002/anie.202315451

Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data

Note that all scripts are self-contained. There is some duplicate code between them.

scripts:

build_cages.py:

Builds the Pd2L4 cage models.

Some manual optimisation is assumed.

Paths for xTB and GULP are set to my machine.

All outputs are relative to working directory.

build_dwall_triangles.py:

Builds the Pd3L6 cage models.

Some manual optimisation is assumed.

Paths for xTB and GULP are set to my machine.

All outputs are relative to working directory.