SMARTER crystallography of the fluorinated inorganic-organic compound Zn3Al2F12·[HAmTAZ]6.

摘要: We present in this paper the structure resolution of a fluorinated inorganic–organic compound—Zn3Al2F12·[HAmTAZ]6—by SMARTER crystallography, i.e. by combining powder X-ray diffraction NMR crystallography and chemical modelling crystal (structure optimization parameter calculations). Such an approach is particular interest for class compound materials since all atoms have accessible isotopes (1H, 13C, 15N, 19F, 27Al, 67Zn). In Zn3Al2F12·[HAmTAZ]6, 27Al high-field 19F 67Zn give access to inorganic framework while 1H, 13C 15N yield insights into organic linkers. From these experiments, parts integrant unit are determined used as input data search structural model from data. The atomic positions calculations parameters (27Al quadrupolar isotropic shifts) then performed using density functional theory (DFT) based code. good agreement between experimental DFT-calculated validates proposed optimized structure. example Zn3Al2F12·[HAmTAZ]6 shows that models can be obtained hybrids on polycrystalline with accuracy similar those single-crystal