A neutron diffraction study of pyridinium-1-dicyanomethylide, C8D5N3, at 294 K and 118 K

A neutron diffraction study of perdeuterated pyridium-1-dicyanomethylide has been carried out at room temperature and at 118 K at the high-flux beam reactor of the Institut Laue-Langevin. Low temperature was obtained with a cryostat based on the Joule-Thomson expansion of gaseous helium, with a maximum long-term variation of +-1 K. The crystals are monoclinic, space group P21/m. The data refinements, including extinction parameters, gave final Rsub(w)(F2) values of 0.038 (RT, 552 independent reflections) and 0.028 (118 K, 1869 independent reflections). A TLS thermal analysis indicated rigid-body behaviour of the non-deuterium atoms. The non-planarity of the molecule was confirmed. The bond distances were corrected for thermal motion and their e.s.d.'s ranged from 0.0012 to 0.0030 A (RT) and from 0.0003 to 0.0008 A (118 K). (Auth.)