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:

manuscript tetra-aniline
computational label
xtal-label

A
5
370

B
16
326

C
12
235

D
3
301

E
8
257

F
2
354

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.