TY - JOUR
T1 - Neutron Powder Diffraction and Constrained Refinement
T2 - The Structure of p-dibromo and p-diiodotetrafluorobenzene
AU - Pawley, G. S.
AU - Mackenzie, Gordon A.
AU - Dietrich, O. W.
PY - 1977
Y1 - 1977
N2 - The first use of a new program, EDINP, is reported. This program allows the constrained refinement of molecules in a crystal structure with neutron diffraction powder data. The structures of p-C6F4Br2 and p-C6F4I2 are determined by packing considerations and then refined with EDINP. Refinement is stable and rapid, and the data are sufficiently accurate to allow the choice of the correct minimum in the presence of a number of false minima. A fuller report on EDINP is planned.
AB - The first use of a new program, EDINP, is reported. This program allows the constrained refinement of molecules in a crystal structure with neutron diffraction powder data. The structures of p-C6F4Br2 and p-C6F4I2 are determined by packing considerations and then refined with EDINP. Refinement is stable and rapid, and the data are sufficiently accurate to allow the choice of the correct minimum in the presence of a number of false minima. A fuller report on EDINP is planned.
U2 - 10.1107/S0567739477000291
DO - 10.1107/S0567739477000291
M3 - Journal article
SN - 0108-7673
VL - 33
SP - 142
EP - 145
JO - Acta Crystallographica Section A: Foundations and Advances
JF - Acta Crystallographica Section A: Foundations and Advances
IS - 1
ER -