A New Non-centrosymmetric Microporous Fluorinated Iron Phosphate: Structural Elucidation, Spectroscopic Study and Hirshfeld Surface Analysis

The crystal structure of a new non-centrosymmetric microporous fluorinated iron phosphate, (H3O)(2)[Fe-4(H2O)(2)F-4(PO4)(2)(HPO4)(2)](H2O), was determined by single crystal X-ray diffraction analysis and the result reveals that it belongs to the orthorhombic system with four molecules in the unit cell(space group P2(1)2(1)2(1)). Thus, the complex was characterized by powder X-ray diffraction, spectroscopic techniques(Fourier transform infrared and Fourier transform Raman) and F-19 MAS NMR. The elemental analysis of the sample was also carried out. The chiral inorganic sheets, which stacked along [100] showed the presence of FeF2O4 as well as FeF2O3H2O octahedra, PO4 besides HPO4 tetrahedra, hydronium ions(H3O+) and isolated water molecules. Hirshfeld surface analysis, especially d(nom) surface and fingerprint plots, were used for decoding the intermolecular interactions in the crystal network and the contribution of component units for the construction of the 3D architecture. From the Hirshfeld surfaces and 2D fingerprint analysis, it was found that the subtle interactions, such as H center dot center dot center dot H associating the third intense interaction of all intercontacts, provide extra stabilization in addition to the presence of the strong hydrogen bonds mentioned above.