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

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1 texsan/shelx97/kenx WindowsXWindows

2 IRIX/teXsan texsan/extras/shelx97 SHELXS SHELXL Shelxl Sheldrick IRIX texsan Windows Windows CPU LAN IRIX Dos/V LAN WS_FTP.EXE XWin32 Xwindow Windows US$ ORTEP.ps texsan Windows JPEG *.pspost Script File GSViewGhost View Shelxl97 Windows SHELXL Sheldrick.htm l shelxs.htm Shelxl pdf

3 F(obs) PLATON (Platon for Windows) Readme PWT (Platon Taskbar) File SelectFile *.ins ORTEP texsan Win ORTEP3 KenX ZIP ZIP c: Program Files KenX Windows KenX Windows MS P Arial

4 texsan Shelxl97 texsan texsan LS/Fourier Shelxl97 Shelxl shelxl.hkl shelxl.ins texsan atoms.dat Exit atoms.dat shelxl.hkl shelxl.ins Windows shelxl.hkl complex1.hkl & shelxl.ins complex1.ins Shelxs, Shelxl, Platon, ORTEP3 WSXL97.EXE complex1 complex.ort Shelxl Ins Overwright ( ) texsan ins file (=instruction file) WSXL97 KenX Win WSXL97 WSXL97.EXE KenX TeXsan Windows HFIX AFIX riding model refinement texsan HFIX/AFIX KenX ins Choose!! KenX ins WSXL97 REM KenX ins KenX Commands/Edit_Shelxl-97_Commands

5 KenX Rotate texsan Expand Packing Expand ShowCell LabAxis KenX KenxMan.doc WSXL97.EXE KenX MovePeaks (delete) (name)numbering XYZUij and Others XYZUij and Others Ellipse L.S. n n PLAN x X Save_Ins WSXL97 Ins Overwright ReOpen SaveIns SaveIns KenX Shelxl ReOpen SaveIns WSXL97 Overwright (all data) (all data) ins Overwirght WSXL97 KenX SaveIns KENX 008 KENX XXX Save_As.ins *.000*.019 *.019 KENX 018 KENX 021 Save_As ins OMIT HKL *.lst Omit HKL using *.lst commands resoliution resolution > 10 add OMIT SHEL Completeness Shelxl ACTA CIF _diffrn_measured_fraction_theta_full 0.75

6 CIF λ/sinθ locate Commands Split_Atom_Using_*.lst NON-POSITIVE DEFINITE locate suggestion Shelxl97 *.lst KenX Shelxl97 Split SaveIns WSXL97 ReOpen HFIX mn Apply SHELXL ins SaveIns WSXL97 Overwright ReOpen ins AFX 43 AFIX 0 RIDE SHELXL locate refinement e/ 3 e/ 3 PLATON locate PLAN x KenX PLATON KenX goups Locate Adjust Q peaks Apply

7 SADI, PLAT restratints Free Variable 21, 31, PART SaveIns PART 1 PART 2 PART PART 0 PART 1 PART 2 FVAR 31 fv(3) =1*(1-fv(3)) 0.5*(1-fv(3)) reasonable ACTA CIF ACTA, BOND H, CONF publication BOND H $H CIF ACTA H EQIV $2 x, 1-y, -z BIND PT2 PT4_$2 PT2 PT4_$2 torsion CIF MPLA Shelxl LST texsan contacts.tbl Find Hydrogen Bonds texsan matrix.dat Shelxl97 texsan Windows SHELXL Shelxl texsan texsan

8 unreasonable reasonable texsan ReOpen File Save_teXsan.ins/atoms.dat/atoms.pks *.lst *.lst *.lst *.cif FTP atoms.dat texsan atoms.pks WSXL97 texsan.ins WSXL97 texsan ins texsan FORTRAN texsan ins atoms.dat cif texsan ORTEP FTP Windows *.ps Tables distances and angles contact.tbl, plane.tbl Windows Shelxl Windows *.cif cif CifConv.exe Crystab.exehkl data HKLConv.exe KenX texsan Shelxl97

9 Shelxl97 texsan Xwindows IRIX login UNIX SHELL mkdir forldername[return] IRIX MS-DOS rmdir foldername[return] cd foldername[return] ls[return] pwd[return] cd..[return] df[return] ps e[return] kill jobnumber[return] login superuser (root) login login su accountname[return] passwd[return] FTP Windows complex1.hkl complex1.ins f2.dat FTP Rename IRIX Shell mv complex1.hkl f2.dat[return] UNIX SHELL cp complex1.hkl f2.dat[return] rm complex1.hkl[return] ins information texsan f2.dat texray.inf Fo 2 texray.inf Ins UNIX SHELL IRIX asedit complex1.ins[return] IRIX asedit

10 Windows ins Xwindows Asedit UNIX SHELL IRIX texsan[return] (texsan ) TeXsan ins No.1 P1, No. 2 P1- tirclinic, 1-, P Exit No.3-No.15? monoclinic, 2/m, P C Exit P C orthrohmbic, mmm, P Exit Process ins Exit Mo Kα Mo (average) Shelxl Exit (formual)z formula A texray.inf file is not present in this directory texsan pull_down Process process_raw_data hkl texsan hkl.dat Windows Windows Shelxl atoms.dat, texsan.ins, *.cif IRIX Atoms.dat KenX

11 ins Save_atoms.dat/texsan.ins/atoms.pks texsan Model/Graphics Edit Fax:

ydkr_manu_v12.PDF

ydkr_manu_v12.PDF Yadokari-XG Ver. 1.2. 2002/02/22 4 Yadokari-XG c: ydkr elements.dat sg.dat sym.dat sym2.dat ydkr.exe ydkr.ini ysg.exe ortep3.exeortep-3 ntserver.exeortep-3 grfont.datortep-3 Yadokari-XG SHELX PATH c: windows