晶体结构测定程序简介

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1、晶体结构测定程序简介一.程序包SHELXTLPC应包含如下主要程序:1.数据准备程序XPREP.EXE另外还需要有衍射数据:*.HKL文件,晶胞参数和分子式.2.起始套产生程序XS.EXE3.原子挑选,命名XP.EXE4.数据还原及最小二乘修正程序XLS.EXE等流程图:XPREP输入晶胞参数,分子式,得到NAME.PRP和NAME.INS文件↓XS用直接法或帕特逊法求出起始套,得到NAME.RES文件↓XP挑选、命名处理RES文件,得到新的结构文件NAME.INS¬↓TED编辑处理NAME.INS文件↓XLS最小二乘修正,得到修正后文件NAME.RES(修到

2、R值小于0.05左右.)↓TED或EDIT看NAME.LST文件提示.二.数据准备程序XPREP.EXE该程序用于对原始衍射数据进行预处理:当输入晶包参数后,程序会根据数据的消光规律测定空间群;输入分子式后会产生元素表等,最后产生*.PRP*.INS文件,以待往下解结构用.具体操作如下:在DOS状态下执行C:>XPREPNAME回车,会出现如下一系列提问,请按例子回答:+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++XPREP-RECIPROCALSPACEEXP

3、LORATION-Version4.20.1forMSDOS++Copyright1990SiemensAnalyticalXrayInst.Inc.,AllRightsReserved++Licensedto:UNIVOFCALSANDIEGO++CUPYstartedat22:27:41on9Aug1995+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++OriginalcellinAngstromsanddegrees:*注:输入晶胞参数abcαβγ:15.6

4、2323.75611.03690.0090.0090.004069reflectionsreadfromfileCUPY.HKLMean(I/sigma)=7.81.Latticeexceptions:PABCIFObvRevAllN(total)=020262028203020403042271027104069N(int>3sigma)=01131961102210261557148014792203Meanintensity=0.050.642.731.153.341.468.472.769.0Meanint/sigma=0.06.96.05.26.96

5、.07.97.97.8LatticetypePchosenVolume:4095.90-------------------------------------------------------------------------------Determinationofreduced(Niggli)cellTransformationfromoriginalcell(HKLF-matrix):0.00000.00001.00001.00000.00000.00000.00001.00000.0000Unitcell:11.03615.62323.75690

6、.0090.0090.00Niggliform:a.a=121.79b.b=244.08c.c=564.35b.c=0.00a.c=0.00a.b=0.00-------------------------------------------------------------------------------SearchforhigherMETRICsymmetry-------------------------------------------------------------------------------OptionA:FOM=0.000d

7、eg.ORTHORHOMBICP-latticeR(int)=0.000[0]Cell:11.03615.62323.75690.0090.0090.00Volume:4095.90Matrix:0.00000.00001.00001.00000.00000.00000.00001.00000.0000OptionAselected-------------------------------------------------------------------------------SpacegroupdeterminationLatticeexcepti

8、ons:PABCIFObvRevAll