Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

Mark T. Weller, Paul F. Henry, Mark E. Light

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.
Original languageEnglish
Pages (from-to)426-432
JournalActa Crystallographica Section B-Structural Science
Volume63
Issue number3
DOIs
Publication statusPublished - 16 May 2007

Fingerprint

Neutron Diffraction
Powder Diffraction
Neutron powder diffraction
Hydrogen
Joints
X-Rays
Single crystals
Neutron diffraction
X rays
Cesium
Oxalates
Neutron flux
Structural Models
Neutrons
Diffractometers
X-Ray Diffraction
X ray powder diffraction
Hot Temperature
Diffraction
Atoms

Cite this

Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction. / Weller, Mark T.; Henry, Paul F.; Light, Mark E.

In: Acta Crystallographica Section B-Structural Science, Vol. 63, No. 3, 16.05.2007, p. 426-432.

Research output: Contribution to journalArticle

@article{3acd00cecb9c4e59bcfb19c30a4c5ed0,
title = "Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction",
abstract = "The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.",
author = "Weller, {Mark T.} and Henry, {Paul F.} and Light, {Mark E.}",
year = "2007",
month = "5",
day = "16",
doi = "10.1107/S0108768107014826",
language = "English",
volume = "63",
pages = "426--432",
journal = "Acta Crystallographica Section B-Structural Science",
issn = "0108-7681",
publisher = "International Union of Crystallography",
number = "3",

}

TY - JOUR

T1 - Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

AU - Weller, Mark T.

AU - Henry, Paul F.

AU - Light, Mark E.

PY - 2007/5/16

Y1 - 2007/5/16

N2 - The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

AB - The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

UR - http://www.scopus.com/inward/record.url?scp=34249020699&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1107/S0108768107014826

U2 - 10.1107/S0108768107014826

DO - 10.1107/S0108768107014826

M3 - Article

VL - 63

SP - 426

EP - 432

JO - Acta Crystallographica Section B-Structural Science

JF - Acta Crystallographica Section B-Structural Science

SN - 0108-7681

IS - 3

ER -