Retrieving Data from Crystal Structures of Homoleptic Complexes: Secondary Building Units

Abstract

A selection of single-ligand coordination compounds with organic ligands is performed. The influence of the chemical composition and structure of the primary building units (complex-forming atoms, ligands, solvates, and counter ions) on the crystal structure′s periodicity is investigated. A new method of determining the mechanism of topological assembly of secondary building units from the primary building units is proposed. The effectiveness of the proposed method is confirmed on specific examples using statistical treatment of raw data, multilevel topological analysis, and quantum chemical calculations.