NMR crystallography: crystallochemical formula and space group selection

摘要

NMR crystallography determination imposes to select for a given compound under analysis the compatible space group in which it crystallizes. Up to now it was thought that NMR was not suited for this task. However, by coming back to the very principles of crystallography, it is shown in this paper that if the crystallochemical formula can be determined, by NMR or any combination of NMR with chemical information or other spectroscopy, then the compatible space groups can be straightforwardly determined by using Wyckoff's spectra of space groups. A scalar product between the crystallochemical spectrum and the space group Wyckoff's spectrum is defined that establishes if a crystallochemical formula can be embedded into a space group.