Data for "Water Sorption Controls Extreme Single-Crystal-to-Single Crystal Molecular Reorganization in Hydrogen Bonded Organic Frameworks"

Paper DOI: 10.1002/chem.202201929

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

Each .out file is generated from zeo_runs_production.py, which includes the output from Zeo++ for the probe radius and sampling value in the file name.

zeo_runs.py tests sampling values to check for convergence, those output files are not included here.

Each python script includes the list of CIFs to run the analysis on. Only the CIFs shown in the manuscript are included here, as testing was done on a series to see the effect of symmetry, disorder and cell size.