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

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

doi:10.1107/S0567739477000291

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 journal › Journal article › Research › peer-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 language	English
Journal	Acta Crystallographica Section A: Foundations of Crystallography
Volume	33
Issue number	1
Pages (from-to)	142-145
ISSN	0108-7673
DOIs	https://doi.org/10.1107/S0567739477000291
Publication status	Published - 1977

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title = "Neutron Powder Diffraction and Constrained Refinement: The Structure of p-dibromo and p-diiodotetrafluorobenzene",

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.",

author = "Pawley, \{G. S.\} and Mackenzie, \{Gordon A.\} and Dietrich, \{O. W.\}",

year = "1977",

doi = "10.1107/S0567739477000291",

language = "English",

volume = "33",

pages = "142--145",

journal = "Acta Crystallographica Section A: Foundations of Crystallography",

issn = "0108-7673",

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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 of Crystallography

JF - Acta Crystallographica Section A: Foundations of Crystallography

IS - 1

ER -

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

Abstract

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