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Article: STRUCTURE DETERMINATION WITH LAUE DIFFRACTION DATA - INCLUDING REFINEMENT WHEN ANOMALOUS SCATTERERS ARE PRESENT

TitleSTRUCTURE DETERMINATION WITH LAUE DIFFRACTION DATA - INCLUDING REFINEMENT WHEN ANOMALOUS SCATTERERS ARE PRESENT
Authors
Issue Date1994
PublisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7681
Citation
Acta Crystallographica Section B-Structural Science, 1994, v. 50, p. 441-447 How to Cite?
AbstractThe structure of a small single crystal of the organometallic compound [AuOs3H(CO)8{Ph2PCH2P(Ph)-C6H4)(PPh3)]PF6.0.5C6H5Cl, whose chemical constitution was only partially known, has been determined and refined. Synchrotron radiation with wavelengths in the range 0.24-0.65 angstrom was used for recording the Laue diffraction patterns from which the reflection intensities were measured. Data processing and initial structure determination followed established procedures. Over this wavelength range, the scattering factors of Au and Os change significantly on account of the anomalous scattering contributions, f' and f''; the program SHELXL92 [Sheldrick (1992). Program for the Refinement of Crystal Structures. Univ. of Gottingen, Germany] can allow for this variation and with it the structure refinement was completed, giving R1 = 0.078, wR2 = 0. 192 for 10 625 (unmerged) reflection intensities in the space group C2/c. Metallation of one phenyl group of the dppm ligand has occurred and the chemical aspects am further discussed by Harding, Kariuki, Mathews, Smith & Braunstein [(1993), J. Chem. Soc. Dalton Trans. pp. 33-361. Synchrotron radiation Laue diffraction data for another organometallic compound, Ru(C12H10O4)(C8H11P)2(CO)2, have also been recorded and used for structure refinement. This crystal of already known structure is non-centrosymmetric, space group P2(1)2(1)2(1), and provided a further test of the use of wavelength-dependent structure factors in SHELXL92. Refinement converged to R1 = 0.075, wR2 = 0.201 for 7241 reflection intensities and the enantiomorph was unambiguously determined.
Persistent Identifierhttp://hdl.handle.net/10722/138671
ISSN
2014 Impact Factor: 2.184
2015 SCImago Journal Rankings: 0.734
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorDodd, I. M.en_US
dc.contributor.authorHao, Q A.en_US
dc.contributor.authorHarding, M. M.en_US
dc.contributor.authorPrince, S. M.en_US
dc.date.accessioned2011-09-02T06:50:12Z-
dc.date.available2011-09-02T06:50:12Z-
dc.date.issued1994en_US
dc.identifier.citationActa Crystallographica Section B-Structural Science, 1994, v. 50, p. 441-447en_US
dc.identifier.issn0108-7681en_US
dc.identifier.urihttp://hdl.handle.net/10722/138671-
dc.description.abstractThe structure of a small single crystal of the organometallic compound [AuOs3H(CO)8{Ph2PCH2P(Ph)-C6H4)(PPh3)]PF6.0.5C6H5Cl, whose chemical constitution was only partially known, has been determined and refined. Synchrotron radiation with wavelengths in the range 0.24-0.65 angstrom was used for recording the Laue diffraction patterns from which the reflection intensities were measured. Data processing and initial structure determination followed established procedures. Over this wavelength range, the scattering factors of Au and Os change significantly on account of the anomalous scattering contributions, f' and f''; the program SHELXL92 [Sheldrick (1992). Program for the Refinement of Crystal Structures. Univ. of Gottingen, Germany] can allow for this variation and with it the structure refinement was completed, giving R1 = 0.078, wR2 = 0. 192 for 10 625 (unmerged) reflection intensities in the space group C2/c. Metallation of one phenyl group of the dppm ligand has occurred and the chemical aspects am further discussed by Harding, Kariuki, Mathews, Smith & Braunstein [(1993), J. Chem. Soc. Dalton Trans. pp. 33-361. Synchrotron radiation Laue diffraction data for another organometallic compound, Ru(C12H10O4)(C8H11P)2(CO)2, have also been recorded and used for structure refinement. This crystal of already known structure is non-centrosymmetric, space group P2(1)2(1)2(1), and provided a further test of the use of wavelength-dependent structure factors in SHELXL92. Refinement converged to R1 = 0.075, wR2 = 0.201 for 7241 reflection intensities and the enantiomorph was unambiguously determined.en_US
dc.publisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7681en_US
dc.relation.ispartofActa Crystallographica Section B-Structural Scienceen_US
dc.titleSTRUCTURE DETERMINATION WITH LAUE DIFFRACTION DATA - INCLUDING REFINEMENT WHEN ANOMALOUS SCATTERERS ARE PRESENTen_US
dc.typeArticleen_US
dc.identifier.emailHao, Q: qhao@hku.hken_US
dc.identifier.authorityHao, Q=rp01332en_US
dc.identifier.doi10.1107/s0108768193014442en_US
dc.identifier.volume50en_US
dc.identifier.spage441en_US
dc.identifier.epage447en_US
dc.identifier.isiWOS:A1994PA68400006-
dc.deduplication.noteHao, Qen_US

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