资源描述：
《practical guide to structure solution refinement and publication of shelxtl》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、PracticalGuidetoStuctureSolution,RefinementandPublication.SHELXTLInstructor:J.Reibenspies,Ph.D.NattamaiBhuvanesh,Ph.D.Version1.0.0PracticalsforX-rayDiffractionSeries1PracticalsforX-rayDiffractionSeries2PracticalsforX-rayDiffractionSeries3FlowChartRawInformatio
2、nXSHELL.hkland.p4pornotesSHELXTL,WINGX,XSEEDFilepreparationXPREP,initializeStructureSolutionXS,SIR,DIRDIF,XDStructureRefinementGraphicalValidationXL,Crystals(modelbuilding)XP,XSHELL,XSEED,SXGRAPHCrystallographicInformationGraphicalPresentationFile(CIF)POVRAY,R
3、ASMOL,HGFo/Fcinformationfile(FCF)PlotsWrite-up,TablesetcPracticalsforX-rayDiffractionSeries4ShellProgramsSHELXTL–BRUKERa)licensestipulatesthatprogramcanbeloadedonlyoncomputersownedbytheuniversity.XSEED–L.Barboura)licensestipulatesthatprogrammustbeusedbyunivers
4、ityemployees.Ifyouleavetheuniversitythenyourlicenseisnolongervalid.WINGX–L.Farrugiaa)Freeware,mustregisterwithFarrugia.OtherprogramsSHELXS,SHELXL-FreemustregisterwithG.SheldrickSIR88,SIR97,SIR2002–FreemustsignlicensewithC.GiacovazzoRASMOL,POVRAY,MERCURYPractic
5、alsforX-rayDiffractionSeries5DataInput:3I4,2F8.2h,k,l,I,s(I)[*.hkl]ParameterfilefromSMART[*.p4p]Informationrequired:a)MolecularFormula(unitcellcontents)b)AnticipatedstructureOutputcrystallographicinformationfileCIFCrystalDataCoordinatesBondlengthsandanglesTher
6、malparametersHydrogenatomsFo/FcinformationFCFPracticalsforX-rayDiffractionSeries6GettingStarted.SHELXTLMovethe*.hkland*.p4pfiletoanewdirectoryStartSHELXTLoPointtoPROJECTandthenNEW.FindyourfilesandnametheprojecttobeginoPointtoXPREPandstartprogramoAnewwidowwi
7、llappearPracticalsforX-rayDiffractionSeries7inthiscasechoosetheprimitivecell(basedonthestatistics)MeanIntensity>>meanI/sigma(I)forA,B,C,I,Fetc.NumberofI>3sigma(I)islargeforA,B,C,I,F,etc.SearchforHigherSymmetry.InthiscasetheMonoclinicCellischosen(noticeanRsym>.
8、1mayindicatethatthechoiceofthecelliswrong)PracticalsforX-rayDiffractionSeries8SelectDetermineorSelectSpaceGroupfrommainmenu.NowsetuptheautomaticspacegroupdeterminationPracticalsfor
