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

<p>In the following subdirectories are the input and outputs of cage and face analysis for:</p> <p>Published DOI: <a href="https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202217987">10.1002/anie.202217987&nbsp;</a></p> <p>Code: <a href="https://github.com/andrewtarzia/sca_cage_assembler/tree/cubism-production">sca_cage_assembler</a></p> <p>Previously uploaded in 10.5281/zenodo.8432296 and <a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer">https://github.com/andrewtarzia/citable_data</a></p> <p>NOTES:</p> <ul> <li>the naming convention differs from manuscript:</li> </ul> <table> <tbody> <tr> <th>manuscript tetra-aniline</th> <th>computational label</th> <th>xtal-label</th> </tr> <tr> <td>A</td> <td>5</td> <td>370</td> </tr> <tr> <td>B</td> <td>16</td> <td>326</td> </tr> <tr> <td>C</td> <td>12</td> <td>235</td> </tr> <tr> <td>D</td> <td>3</td> <td>301</td> </tr> <tr> <td>E</td> <td>8</td> <td>257</td> </tr> <tr> <td>F</td> <td>2</td> <td>354</td> </tr> </tbody> </table> <ul> <li>computational labels are often preceded by `quad2_` or `cl1_quad2_`</li> <li>much of the analysis was not used in the manuscript but remains part of the accumulated data</li> </ul> <p>&nbsp;</p> <p>cage_library directory:</p> <ul> <li>_CS.json: information on all cages in the set of diastereomers - properties and whether they optimized successfully.</li> <li>_ligand_measures.json: information on the ligand associated with a set of cage diastereomers.</li> <li>_measures.json: represenets a cleaned up collation of all measures the diastereomers made from a given ligand</li> <li>C_NAME_optc.mol: optimized (at xTB level) structure of each cage.</li> <li>set_dft_run directory contains the input and output of the CP2K optimisations of one set of diastereomers</li> </ul> <p>complex_library directory:</p> <ul> <li>contains the optimised structures of both complexes</li> </ul> <p>ligand_library directory:</p> <ul> <li>contains `_opt.mol` input ligand structures for cage construction</li> <li>for cap, the input was provided manually in `manual/` directory</li> <li>in `face_analysis` directory: <ul> <li>contains manual_complex directory, with necessary input for face construction</li> <li>_long_properties.json files contains the measurements for the named face (in file name)</li> <li>_long_lopt.mol files contain the optimised structure of the named face, on which analysis was performed</li> <li>`long` corresponds to the longer restricted optimization discussed in the SI.</li> </ul> </li> </ul> <p>xray_structures directory:</p> <ul> <li>analysis directory: <ul> <li>contains input .pdb files for xray structure (as single molecules) used in analysis</li> <li>contains `all_xray_csv_data.csv`, which has all data needed on xray structures.</li> </ul> </li> </ul>