Neutron powder diffraction and constrained refinement. The structures of p-dibromo- and p-diiodotetrafluorobenzene
Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography
, Volume 33 (1): 142 – Jan 1, 1977
Abstract
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.
