Data for "Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6 Self-Assembled Structures"

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

Published DOI: 10.1002/anie.202217987 

Code: sca_cage_assembler

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

NOTES:

• the naming convention differs from manuscript:

• computational labels are often preceded by `quad2_` or `cl1_quad2_`
• much of the analysis was not used in the manuscript but remains part of the accumulated data

cage_library directory:

• _CS.json: information on all cages in the set of diastereomers - properties and whether they optimized successfully.
• _ligand_measures.json: information on the ligand associated with a set of cage diastereomers.
• _measures.json: represenets a cleaned up collation of all measures the diastereomers made from a given ligand
• C_NAME_optc.mol: optimized (at xTB level) structure of each cage.
• set_dft_run directory contains the input and output of the CP2K optimisations of one set of diastereomers

complex_library directory:

• contains the optimised structures of both complexes

ligand_library directory:

• contains `_opt.mol` input ligand structures for cage construction
• for cap, the input was provided manually in `manual/` directory
• in `face_analysis` directory:
  • contains manual_complex directory, with necessary input for face construction
  • _long_properties.json files contains the measurements for the named face (in file name)
  • _long_lopt.mol files contain the optimised structure of the named face, on which analysis was performed
  • `long` corresponds to the longer restricted optimization discussed in the SI.

xray_structures directory:

• analysis directory:
  • contains input .pdb files for xray structure (as single molecules) used in analysis
  • contains `all_xray_csv_data.csv`, which has all data needed on xray structures.