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Automated chemical crystallography

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dc.contributor.authorFuller, Amy
dc.contributor.authorScott-Hayward, Lindesay Alexandra Sarah
dc.contributor.authorLi, Yang
dc.contributor.authorBuehl, Michael
dc.contributor.authorSlawin, Alexandra Martha Zoya
dc.contributor.authorWoollins, J Derek
dc.date.accessioned2011-04-01T23:06:03Z
dc.date.available2011-04-01T23:06:03Z
dc.date.issued2010-04-28
dc.identifier.citationFuller , A , Scott-Hayward , L A S , Li , Y , Buehl , M , Slawin , A M Z & Woollins , J D 2010 , ' Automated chemical crystallography ' , Journal of the American Chemical Society , vol. 132 , no. 16 , pp. 5799-5802 . https://doi.org/10.1021/ja100247yen
dc.identifier.issn0002-7863
dc.identifier.otherPURE: 4638185
dc.identifier.otherPURE UUID: b4c835ee-b9dc-429c-905f-58b35c2f25c8
dc.identifier.otherWOS: 000276991700063
dc.identifier.otherScopus: 77952577172
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131783
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56862001
dc.identifier.otherORCID: /0000-0002-1498-9652/work/31779257
dc.identifier.otherORCID: /0000-0003-3402-533X/work/73700895
dc.identifier.urihttp://hdl.handle.net/10023/1769
dc.description.abstractThe first fully automated small-molecule robotic X-ray diffractometer is described. After demonstrating the utility of the instrument using multiple samples of ammonium bitartrate, we investigated the conformational chirality of diphenyl dichalcogenide (E2Ph2, where E = S, Se, or Te). Structural and computational studies suggest that the two enantiomers are energetically indistinguishable. Therefore, it was unsurprising that we found (in 35 suitable data collections) the proportion 0.51:0.49 of M-S2Ph2 to P-S2Ph2 in the bulk sample. Interestingly, after 65 data collections of Te2Ph2, (46 provided suitable data sets), we found the proportion 0.72 +/- 0.13 of M-Te2Ph2, suggesting there could be a statistically significant preference for the M-enantiomer in the sample examined here. We found that Se2Ph2 underwent homochiral crystallization, with all 24 crystals being M. Our experiments may represent a salutary lesson in statistical analysis.
dc.format.extent4
dc.language.isoeng
dc.relation.ispartofJournal of the American Chemical Societyen
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of The American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/ja100247yen
dc.subjectAbsolute-configurationen
dc.subjectCrystal-structureen
dc.subjectCrystallizationen
dc.subjectDichalcogenidesen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleAutomated chemical crystallographyen
dc.typeJournal articleen
dc.contributor.sponsorEPSRCen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews. School of Biologyen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. Centre for Research into Ecological & Environmental Modellingen
dc.identifier.doihttps://doi.org/10.1021/ja100247y
dc.description.statusPeer revieweden
dc.date.embargoedUntil2011-04-02
dc.identifier.grantnumberEP/H003517/1en


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