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Article: Evaluation of reflection intensities for the components of multiple Laue diffraction spots by direct methods

TitleEvaluation of reflection intensities for the components of multiple Laue diffraction spots by direct methods
Authors
Issue Date1993
PublisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7673&site=1
Citation
Acta Crystallographica Section A, 1993, v. 49, p. 528-531 How to Cite?
AbstractIn a Laue diffraction pattern, 10-20% of the spots result from the exact superposition of two or more reflections that are 'harmonics', e.g. hkl, 2h,2k,2l,.... For the solution of large or difficult structures, the intensities of the remaining 80-90% of the reflections, measurable as singles, may not be sufficient and thus evaluation of the intensities of the components of the multiple spots is important. A procedure for this deconvolution is given, based on the assumption of non-negativity and nonoverlapping peaks in the Patterson function. It has been tested with Laue diffraction data from an organic CrYStal, C25H20N2O2, where it allowed 275 reflection intensities to be evaluated from multiple spots, 140 of them with Absolute value of F2 > 3sigma(Absolute value of F2). For these 140 reflections, agreement with F(calc) is reasonable (R = 0.14) and their addition to the 1129 singles made structure solution (by direct methods) significantly easier.
Persistent Identifierhttp://hdl.handle.net/10722/138613
ISSN
2014 Impact Factor: 2.325
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorHao, Qen_US
dc.contributor.authorCampbell, JWen_US
dc.contributor.authorHarding, MMen_US
dc.contributor.authorHelliwell, JRen_US
dc.date.accessioned2011-09-02T06:49:17Z-
dc.date.available2011-09-02T06:49:17Z-
dc.date.issued1993en_US
dc.identifier.citationActa Crystallographica Section A, 1993, v. 49, p. 528-531en_US
dc.identifier.issn0108-7673en_US
dc.identifier.urihttp://hdl.handle.net/10722/138613-
dc.description.abstractIn a Laue diffraction pattern, 10-20% of the spots result from the exact superposition of two or more reflections that are 'harmonics', e.g. hkl, 2h,2k,2l,.... For the solution of large or difficult structures, the intensities of the remaining 80-90% of the reflections, measurable as singles, may not be sufficient and thus evaluation of the intensities of the components of the multiple spots is important. A procedure for this deconvolution is given, based on the assumption of non-negativity and nonoverlapping peaks in the Patterson function. It has been tested with Laue diffraction data from an organic CrYStal, C25H20N2O2, where it allowed 275 reflection intensities to be evaluated from multiple spots, 140 of them with Absolute value of F2 > 3sigma(Absolute value of F2). For these 140 reflections, agreement with F(calc) is reasonable (R = 0.14) and their addition to the 1129 singles made structure solution (by direct methods) significantly easier.en_US
dc.publisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7673&site=1en_US
dc.relation.ispartofActa Crystallographica Section Aen_US
dc.titleEvaluation of reflection intensities for the components of multiple Laue diffraction spots by direct methodsen_US
dc.typeArticleen_US
dc.identifier.emailHao, Q: qhao@hku.hken_US
dc.identifier.authorityHao, Q=rp01332en_US
dc.identifier.doi10.1107/s0108767392012182en_US
dc.identifier.volume49en_US
dc.identifier.spage528en_US
dc.identifier.epage531en_US
dc.identifier.isiWOS:A1993LN00700020-

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