Mining Knowledge from Crystal Structures of Homoleptic Complexes: Oxidation States of Metal Atoms

A database of structural building units has been created for known structures of homoleptic coordination and ionic compounds including complexing atoms, ligands, solvate molecules, and counterions. Geometric and topological descriptors were computed and entered into the database for each type of the units. Collected information about complexing atoms was used to create a model that predicts their oxidation state in the structure of coordination compounds. The accuracy of the prediction for an independent test sample was 93.6%. A web service was developed based on this model and it is hosted at crystalpredictor.com. Data on the structural building units of homoleptic coordination compounds are available through web services of the topcryst.com website.