Contribution of intermolecular interactions to constructing supramolecular architecture: Synthesis, structure and Hirshfeld surface analysis of a new hybrid of polyoxomolybdate and ((1H-tetrazole-5-yl) methyl)morpholine

A new soluble organic–inorganic hybrid based on polyoxomolybdate, [C6H12N5O]3[(PO4)Mo12O36]·6H2O (1), has been successfully synthesized and characterized by using elemental analysis, IR, UV spectroscopies, 1H NMR technique, and single-crystal X-ray diffraction. According to the results of X-ray crystallography the anion [(PO4)Mo12O36]3− has a typical Keggin structure and the Mo–O distances of Mo–O–Mo bonds are alternately short and long in the polyoxoanion structure. Hirshfeld surface analyses, especially dnorm surface and fingerprint plots, are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The results indicate that in 1 the hydrogen bond interaction play a main role in the construction of the 3D architecture, especially the CH⋯O interaction which overruns the classic NH⋯O, N⋯HO hydrogen bond interactions; van der Waals force between the peripheral atoms of component units cannot be ignored.

Graphical abstractFrom Hirshfeld surfaces analyses it can be concluded that in [C6H12N5O]3[(PO4)Mo12O36]·6H2O the hydrogen bond interaction play a main role in the construction of the 3D architecture, especially the CH⋯O interaction overruns the classic NH⋯O, N⋯HO interactions; van der Waals force between the peripheral atoms of component units cannot be ignored.Figure optionsDownload full-size imageDownload as PowerPoint slide