Water Structures and Packing Efficiency in Methylene Blue Cyanometallate Salts

摘要: Crystal structure prediction is the holy grail of crystal engineering and key to its ambition driving formation solids based on selection their molecular constituents. However, this noble quest hampered by limited predictability incorporation solvent molecules, first foremost ubiquitous water. In context, we herein report four methylene blue cyanometallate phases, where anions with various shapes charges influence packing motif lead differently hydrated structures. Importantly, water molecules are observed play roles as isolated fillings, dimers, or an infinite network up 13 per repeating unit. Each has been determined single-crystal X-ray diffraction evaluated aid Hirshfeld surface analysis, focussing role hierarchy different classes interactions in overall supramolecular landscape crystals. Finally, collected pieces evidence matched together highlight leading MB stacking derive explanation for hydration diversity structural architecture.