Neutron Powder Diffraction and Constrained Refinement: The Structure of p-dibromo and p-diiodotetrafluorobenzene

G. S. Pawley, Gordon A. Mackenzie, O. W. Dietrich

    Research output: Contribution to journalJournal articlepeer-review

    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.
    Original languageEnglish
    JournalActa Crystallographica Section A: Foundations and Advances
    Volume33
    Issue number1
    Pages (from-to)142-145
    ISSN0108-7673
    DOIs
    Publication statusPublished - 1977

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