X 射线粉末衍射 测定晶体结构方法和 PowderX 软件介绍

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[], C10H13ClN2O3a=26.645, b=9.072, c=5.217, a=b=g=90, Space group=P212121

12

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Monte Carlo MCMailleLe Bail20000X-CellMarcus A. NeumannSVD(Bruker) Le Bail18.28

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PattersonPatterson: P(uvw) = |F(hkl)|2cos2p(hu +kv+lw)Patterson : (x,y,z)x+u,y+v,z+wPatterson N ( N2 ) Z2 , Patterson

Kirkpatrick, S., et al. (1983). Science, 220, 671-680.Deem, M. W. et al. (1989). Nature (London), 342, 260-262

initialize x to x0 and T to T0loop -cooling loop-local search derive a neighbor, x' of x DE:=E(x')-E(x) if DE < 0 then x := x' else derive random number r [0,1] if r < e-DE/T then x := x' end if end if end loop-local search exit when the goal is researched of stopping condition satisfied. T:=C(T)end loop-Cooling 1994

X0T0 Xt XtYesYesNoNoR={Siwi(yio-yic)2/Siwi(yio)2}1/2DR=Ri+1-RiIf DR < 0 Or exp (-DR/T) > rwhere r is a random number 0 r 1.

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RietveldDBWSRay Young - [email protected] for UNIX and PChttp://www-llb.cea.fr/winplotr/winplotr.htmGSAS for UNIX and PCBob Von Dreele - http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htmLHPM/Rietica for Win95/NTftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/BGMNJoerg Bergmann - [email protected]://www.bgmn.dePREMOS/REMOSAkiji Yamamoto - [email protected]://www.nirim.go.jp/~yamamoto/Riet7/SR5 ftp://ftp.minerals.csiro.au/pub/xtallography/RIETAN-2000 (GPLd)Fujio Izumi - [email protected] http://www.nirim.go.jp/Rietquan for WindowsLuca Lutterotti - [email protected]://www.ing.unitn.it/~luttero/SimrefHarold Ritter - [email protected] http://www.uni-tuebingen.de/uni/pki/WinMprof for Windowslemans.fr/WinMProf/WinMProf.htmXNDhttp://RX-Crg1.polycnrs-gre.fr/public/xnd/xnd.htmlXRS-82/DLS-76Christian Baerlocher - http://kristall.erdw.ethz.ch/software/soft.html

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2 PowderX(1). Windows(2). a2, (3). 1411 (4).

2 PowderX(5). a2 (6). TREOR90 DHKL, LAZY TREOR90 (7).

3Cu Ka2 Cu Ka2a2 a2 a1 a2a1a2 Cu Ka a2 Cu Ka Rachinger Ladell C. Dong, et al., J. Appl. Cryst. (1999). 32, 168173

EXPO

419841993XKa2PowderX800199918http://www.ccp14.ac http:// sdpd.univ-lemans.fr1995C. Dong, et al, J. Appl. Cryst. (1999). 32, 850853Cu Ka2 C. Dong, et al, J. Appl. Cryst. (1999). 32, 168173PowderXC. Dong, J. Appl. Cryst. (1999). 32, 838LAPODS: C. Dong, J. I. LangfordJ. Appl. Cryst. (2000). 33, 117711792003

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