A Guide to Using the SHELXTL__ Crystallographic.pdf

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1、AGuidetoUsingtheSHELXTLCrystallographicSoftwarePackageXSHELLversionGregoryS.GirolamiDepartmentofChemistryUniversityofIllinoisatUrbana-Champaign25January20041.SHELXTLprogramsandfiles.......................................22.GeneralProcedures...............................................43.P

2、reparingforX-raywork-up........................................44.Settingupfortherefinement–XPREP................................55.Solvingbydirectmethods–XS......................................96.Assessingthesolution–XSHELL....................................127.SolvingbyPattersonmethods–

3、XS...................................178.Whattodowhenyoucan’tfindasolution..............................189.Inspectingthe.insfile..............................................1910.Leastsquaresrefinement...........................................2011.Checkingformissedcrystallographicsymmetry

4、–PLATON................2412.Turningatomsanisotropicandaddinghydrogenatoms....................2513.Correctingforabsorption–XPREP..................................3214.Extinction,weightingschemes,andabsoluteconfiguration.................3715.Finaldetails.......................................

5、.............3816.Generatinggraphicaldisplays–XP...................................4117.Generatinggraphicaldisplays–XSHELL..............................4318.PrintingdiagramsgeneratedbyXPusingCorelDraw......................45Appendix1.Samplestructurereport....................................

6、...46Acknowledgments:IthankScottR.Wilson,VeraV.Mainz,JuliaL.Brumaghim,JamesG.Priepot,andJonP.Goveiafortheirhelpandadvice.Copyright©2003byG.S.Girolami.ReproductionortranslationofanypartofthisworkbeyondthatpermittedbySection107or108ofthe1976UnitedStatesCopyrightActwithoutthepermissionofthecop

7、yrightownerisnotpermitted.21.SHELXTLprogramsandfiles1.1)SHELXTLprograms(clickonHelp–AbouttofindtheSHELXTLversionnumber)SHELXTLisasoftwarepackagethatisusefulforsolvingandrefiningsingle-crystalX-raydiffractiondatasets.SHELXTLconsistsoffourmajorprograms,whi