Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine

Abstract

In the title compound, [Nd(NO3)3(H2O)4]·3C3H4N4, neodymium is ten-coordinate with a distorted bicapped square-antiprismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water molecules. The structure also contains neutral 3-amino-1,2,4-triazine molecules which are not coordinated to the central metal atom. The coordinated water molecules and nitrate ions of adjacent complexes are linked by O—H...O hydrogen bonds to form cyclic R22(8) ring motifs, which in turn are further connected via hydrogen bonds to generate a sheet-like structure. The triazine molecules are involved in a number of hydrogen-bonding interactions: N—H...N and O—H...N interactions to form R33(9) motifs and N—H...N interactions to link the organic molecules into chains. Weak C—H...O hydrogen bonds also occur between triazine molecules and coordinated nitrate atoms. All these intermolecular contacts contribute to the stabilization of the three-dimensional supramolecular framework. Hirshfeld surface analysis shows that N...H/H...N and H...H interactions account for 42.9 and 20.6% of the surface, respectively.

Keywords

• crystal structure
• adduct
• triazine
• neodymium(III)
• three-dimensional supramolecular hydrogen bond
• Hirshfeld surface analysis