TY - JOUR
T1 - Neutron Powder Diffraction Analysis and Constrained Refinement of Per-Fluorodiphenyl
AU - Mackenzie, Gordon A.
AU - Pawley, G. S.
AU - Dietrich, O. W.
PY - 1975
Y1 - 1975
N2 - It is shown that with the small amount of data available in the neutron powder diffraction method, it is possible, by means of reasonable constraints, to refine a molecular structure involving a large number of atoms. The method has been used to refine the crystal structure of perfluorodiphenyl. Although the asymmetric unit contains 11 atoms, only three parameters are used to govern their positions, namely the central bond length, the orientation of the two rings about this bond, and the orientation of the whole molecule about the crystallographic c axis. The refinement procedure proved to be quite stable and a good fit to the observations was obtained. This procedure is clearly of value in the study of phase transitions in molecular crystals.
AB - It is shown that with the small amount of data available in the neutron powder diffraction method, it is possible, by means of reasonable constraints, to refine a molecular structure involving a large number of atoms. The method has been used to refine the crystal structure of perfluorodiphenyl. Although the asymmetric unit contains 11 atoms, only three parameters are used to govern their positions, namely the central bond length, the orientation of the two rings about this bond, and the orientation of the whole molecule about the crystallographic c axis. The refinement procedure proved to be quite stable and a good fit to the observations was obtained. This procedure is clearly of value in the study of phase transitions in molecular crystals.
U2 - 10.1107/S0567739475001842
DO - 10.1107/S0567739475001842
M3 - Journal article
SN - 0108-7673
VL - 31
SP - 851
EP - 852
JO - Acta Crystallographica Section A: Foundations and Advances
JF - Acta Crystallographica Section A: Foundations and Advances
IS - NOV1
ER -