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1 ######################################################################## (Powder X-ray Diffraction) Windows95/98/2000/NT) ######################################################################## ######################################################################## (1) XRDConv.EXE Rietveld (*.DAT) (2) XFIT.EXE *.DAT XFIT.TXT (3) XF2CRYS.EXE XFIT.TXT *.CDT (5) CRYSFIRE.EXE *.CDT (6) CELREF.EXE XFIT.TXT (7) POUDRIX.EXE *.DAT $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ XRDConv.EXE XRDConv.zip XRDConv.EXE Delphi XRDConv.EXE

2 ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xfit-koalariet/k-inst8.zip k-inst8.zip KOALARIE c: c: KOALARIE XFIT.TXT Windows CRYSFIRE.EXE XF2CRYS.EXE ( ) crysinst.zip crysfire c: crysinst.exe zip crysinst.exe MS-DOS MS-DOS crysfire out of environment space Windows95/98 c: config.sys SHELL=C: WINDOWS COMMAND COMMAND.COM C: WINDOWS COMMAND /E:1024 /P SHELL=C: WINDOWS COMMAND COMMAND.COM C: WINDOWS COMMAND /E:2048 /P SHELL=C: WINDOWS COMMAND COMMAND.COM C: WINDOWS COMMAND /E:4096 /P E: 1024

3 4096 Windows2000/NT? c: config.sys OS shell shell c: WINNT SYSTEM32 COMMAND.COM c: WINNT SYSTEM32 /e:4096 /p e: MS-DOS UNIX Windows95/98 c: autoexec.bat Set Path=c: windows;c:...;c:????;...;c: windows command ;c: crysfire (;) Set Path=c: windows;c:...;c:????;...;c: windows command;c: crysfire c: crysfire crysfire Windows2000/NT? c: autoexec.bat Path

4 path ;c: crysfire CRYSFIRE.EXE c: crysfire XF2CRYS.EXE CELREF.EXE POUDRIX.EXE celref.zip checkcell.zip, & poudrix.zip ************************** LMGP Suite ******************************* Jean Laugier Delphi LMGP Suite *celref.zip *chekcell.zip celref CRYSFIRE *.SUM *poudrix.zip descript.txt dispano.zip (Anomalous Scattering Factors)

5 equiv.zip Internatioal Tables for X-ray Crystallography getdll.zip getspgr.zip shelxl.ins gretep.zip gretep.txt ORTEP Glenoble indx.zip hkl lepage.zip turecell orientex.zip scatfac.zip truecell.zip CRYSFIRE *.SUM DELAUNAY ChekCell.EXE wgetspec.zip shelxl.ins wulff.zip *******************************************************************************

6 CRYSFIRE MP-3 sample.xls sample.xls *.txt sample.txt XRDConv.exe File Open sample.txt File Save_XFIT_DATA sample.dat XFIT.EXE File Load_Data sample.dat Maximum Minimum l Edit x-y scale

7 Options Arrow Options Ins/Del_Peaks Options File Details Peaks Two Theta, All Pk types Create TXT Reports TXT Report Win95/98 File Save TXT (or Save TXT as) Win2000 TXT Report XFTIT.TXT MS-Dos (Win2000 MS-Dos d:[return] --> cd data[return] --> cd job1[return]

8 cd..[return] dir[return] dir /p[return] [return] ******************************************************************************* directory folder c:[return] or d:[return] cd folder[return] cd folder folder2 folder3[return] change directory cd..[return] dir[return] or dir /p[return] directory dir *.dat[return].dat del name[return] delete copy name name2[return] or copy name c: folder folder2 ( ) or copy name c: folder folder2 name2 ( ) md folder[return] make directory rd folder[return] remove directory ******************************************************************************* XFIT.TXT CRYSFIRE XF2CRYS.EXE MSDOS US us[return] XF2CRYS[return] XFIT.TXT [return] XFIT.TXT [return] sample.cdt CDT Crysfire Data crysfire[return] Crysfire Suite ( US ) LO[return] sample[return].qdt

9 SA[return] Q[return] IT[return] ITO sample.qit IT QDTA *.QDV, *.QTR, *.QDO, *.QTP, *.QKL, *.QFJ, *.QLZ LS EX sample.qit Y[return] QU[return] [return] (20) (27) sample.sum I/I20 sample.sum Word CELREF CHECKCELL CELREF.EXE Measured reflections File XFIT.TXT

10 XFIT.TXT Initial cell parameters Keyboard (system) (space group) Calc. Diagram 2theta CHECKCELL CRYSFIRE CHECKCELL.EXE Measured reflections File XFIT.TXT XFIT.TXT Cell parameters Crysfire file Diagram 2theta Best Solution TueCell Refl. Selection Diagram Diagram Z-

11 Diagram Refl. Selection Delete Selection Cell refinement Parameters Excel Diagram [Cntrl]+[Print Screen] File POUDRIX POUDRIX.EXE Diffraction diagram File Open Rietveld format (*.dat) (5) (33) (System) Select space group CuKamoy Ka1 Ka2

12 Pt Atom Pt Lab 0,0,0 POUDRIX Calc. Diffraction diagram overlay Rietveld TrueCell.EXE CHECKCELL.EXE ================================================================== Rietveld X Preferred Orientation Rietveld Reasonable Rietveld ================================================================== Fax: ksakaiscc@mbox.nc.kyushu-u.ac.jp ==================================================================

2004/12/16 texsan/shelx97/kenx Windows XWindows

2004/12/16 texsan/shelx97/kenx Windows XWindows texsan/shelx97/kenx WindowsXWindows IRIX/teXsan texsan/extras/shelx97 SHELXS SHELXL Shelxl97 http://www.ucg.ie/cryst/shelx.htm http://shelx.uni-ac.gwdg.de/shelx/applfrm.htm Sheldrick IRIX texsan Windows