IrLumDB: a dataset of bis-cyclometalated iridium(III) complexes luminescence properties

<h1><strong>If you use this dataset, please cite our paper</strong>: <a href="https://doi.org/10.1039/D5TC00305A">https://doi.org/10.1039/D5TC00305A</a></h1> <p>IrLumDB contains data about 1454 experimentally measured luminescence spectra of 1287 unique iridium(III) complexes reported in the 340 literature papers.</p> <p><br>The 13 columns of this dataset are explained as follows:</p> <ol> <li>L1 &mdash; SMILES representation of the L1 ligand attached to the iridium ion</li> <li>L2 &mdash; SMILES representation of the L2 ligand attached to the iridium ion</li> <li>L3 &mdash; SMILES representation of the L3 ligand attached to the iridium ion</li> <li>Counterion &mdash; SMILES representation of the counterion (if the complex molecule is charged)</li> <li>Abbreviation_in_the_article &mdash; the original abbreviation depicting the complex in the article</li> <li>Charge &mdash; the total charge of the complex molecule</li> <li>Max_wavelength(nm) &mdash; value of maximal luminescence wavelength reported in the article</li> <li>PLQY &mdash; value of quantum yield reported in the article</li> <li>tau(s*10^-6) &mdash; value of excited state lifetime reported in the article</li> <li>Solvent &mdash; solvent media for luminescence measurements reported in the article</li> <li>DOI &mdash; DOI of a data source for given values</li> <li>Notes &mdash; additional notes for presented data</li> <li>PLQY_in_train &mdash; photoluminescence quantum yields which we consider suitable for ML purposes (for all the PLQY&rsquo;s for which inert atmosphere is stated in the source article &ldquo;1&rdquo; is stated, otherwise &ldquo;0&rdquo; is stated).</li> </ol> <p>An appendix to the dataset (Synthesized_complexes.csv) contains data about 33 experimentally measured luminescence spectra of 33 unique iridium(III) complexes synthesized by our research group.</p> <p><br>Additional remarks:</p> <ul> <li>The iridium(III) complexes reported in this dataset are bis-cyclometalated Ir(III) complexes, which usually contain two bidentate cyclometalated ligands and one bidentate ancillary ligand; for these L1 and L2 correspond to the cyclometalated ligands and L3 corresponds to the ancillary ligand.&nbsp;</li> <li>Several ligands make formally covalent bonds with the Ir(III) ion. For these a negatively charged bond-forming atom is drawn in the SMILES of corresponding ligand.</li> <li>The vast majority of quantum yield and excited state lifetime measurements were claimed to be performed in deoxygenated solutions at room temperature. If not, the conditions for measurements are presented in the &rdquo;notes&rdquo; column.</li> </ul>