Cobalt IJ II / III ) , nickel IJ II ) and copper IJ II ) coordination clusters employing a monoanionic Schiff base ligand : synthetic , topological and computational mechanistic aspects †

CrystEngComm This journal is © The Royal Society of Chemistry 2015 Department of Chemistry, School of Life Sciences, University of Sussex, Brighton BN1 9QJ, UK. E-mail: [email protected] b Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 451 10 Ioannina, Greece. E-mail: [email protected] c Departamento de Quimica Inorganica, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain † Electronic supplementary information (ESI) available: X-ray crystallographic files in CIF format for structures 1–10. Crystallographic parameters can be found in Tables S1 and S2. Scheme S1. Selected bond distances and angles for 1–9 can be found in Tables S3–S10. Cartesian coordinates and energies of the L (n = 1– 4) ligands, the reactant, intermediate, transition state and product cobalt complexes located on the potential energy surfaces of the transformations the coordinated ligands undergo (Table S12). A library of the 100 polynuclear CCs with nuclearity over 3 is provided as an Excel file. CCDC 1400124–1400133. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/ c5ce01294e Scheme 1 The protonated form methoxybenzylideneamino)-2,3-dimet pyrazol-5-one (HL) ligand used in transformations of the HL ligand observ H3L , H2L ). Transformed organic molec protonated form. Cite this: CrystEngComm, 2015, 17, 6753