README File For 'Supporting data for the journal article "Computationally guided synthesis of a hierarchical [4[2 + 3] + 6] porous organic ‘cage of cages’"'

Dataset DOI: 10.5258/SOTON/D2929

Date that the file was created: April, 2024

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GENERAL INFORMATION
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ReadMe Author: Roohollah Hafizi, University of Southampton

This dataset supports the publication:

AUTHORS: Qiang Zhu, Hang Qu, Gokay Avci, Roohollah Hafizi, Chengxi Zhao1, Graeme M. Day, Kim E. Jelfs, Marc A. Little & Andrew I. Cooper
TITLE: "Supporting data for the journal article "Computationally guided synthesis of a hierarchical [4[2 + 3] + 6] porous organic ‘cage of cages’""
JOURNAL: nature synthesis
PAPER DOI: https://doi.org/10.1038/s44160-024-00531-7

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY


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DATA & FILE OVERVIEW
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File name	                           File content description
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cifs.zip                                   A ZIP folder containing the CIF files of each structure 
                                           on the CSP landscape of [4[2 + 3] + 6] cage of cages.
data.csv                                   A CSV file containing the id, spacegroup, density (g/cm^3), 
                                           lattice energy (kJ/mol) calculated by DMACRYS code of the
                                           structures in cifs.zip file.
catenated.csv                              A CSV file containing the id, spacegroup, density (g/cm^3),
                                           lattice energy (kJ/mol), min_centroid_distance(Angstrom),
                                           interlock_level, interlock_type of catenated structures on
                                           the energy landscape of [4[2 + 3] + 6] cage of cages.