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1、单晶结构解析技巧Singlecrystalstructureanalyticaltechnique1.Usually,theauthorsofthetreatmentofHatomsaregiven(1)thetemperaturefactorisfixedbytheoryplusH,whichcanbeviewedthroughtheINSandsoon(2)thewatermoleculesontheHatomsbyFouriersyntheses(3)theHatomsthatareaddedtotheexaminationtheor
2、yarecorrect,mainlyinthedirectionofHatoms・IfnotcorrectthendeletebyFouriersyntheseswassynthesized(4)checkwhetherthekeylengthofHatom,keyAngle,temperaturefactorandotherparametersarenorma1.ItiseasytoseetherationalityoftheHkeybyexaminingwhethertheHbondsinthemoleculesormoleculesa
3、rereasonable(5)techniques:sometimesthroughFouriersynthesesofHatomsarecorrect,cancalculatethetemperaturefactorbecomesabnormal,canbefixedagainafteritsparametersrefinement(suchasinfrontoftheINSintheHatomsbyafix1,thenaddafix0)(6)whatdoyouthink?2.Mr.Hu,what，sthesolutiontothepro
4、blem?Thankyou.220_ALERT_2_BLargenon-currentCUeq(Max)/Ueq(min)...3.70thewire222_ALERT_3_BLargenon-regeneratedHUeq(Max)/Ueq(min)・・・4.97Ratio342_ALERT_3_BLowBondPrecisiononc-cbonds(x1000)Ang...49TheBstepisofcoursetakenseriously.ItisrecommendedthatyouundotheH,andtheellipsoidof
5、theheatandthekeyisnorma1.Ifyoucan，tdoit,youhavetolookatthespacegroup,right?Thediffractionpointvariableistoosmall,right?Theadmissionparametersandprocessingofrawdataaretraced.Howabouttheseroughcommentsforreference?3.InXP,thereisonlyonepartofthepicturethatwantstogrowanothersy
6、mmetricalpart・I'mdonewithenvi,andthensgencomesout,butit'snotthesameassymm・Forexample:Iusedsgen014555fortheresultsoftheenvitoget01Ainsteadof01D,whichisdifferentfromthenotesintheliterature.Howtounifyit?It'sabigproblem・Xpisnumberedinsequence,andthefirstsgenisA,inturn.Ifyouwan
7、ttounifyDatthebeginning,nameitagain4.Howdoestheperchloricacidrootrepair?IusetheSHETXL6・1version,besttotellmehowtousetheXSHELL,Ithinkheworks!Method1?DFIXDfix1.420.02Cll,Cll,Cll,02Cll03Cll04Dfix1.4201,020103010402040304Method2?SADISadi0.01Cll01,Cll,02Cll03Cll04Sadi0.01010101
8、01030104020403040304040404Whatcausesthedisorderofcrystals?Isittheproblemofcrystalculture?
