MIT5_067F09_lec2_shelx

MIT5_067F09_lec2_shelx - The SHELX Package All Programs in...

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The SHELX Package All Programs in the package written by George M. Sheldrick. SHELXS (XS) Structure solution by Patterson, direct methods. SHELXD (XM) Structure solution by advanced direct methods. SHELXL (XL) Structure refinement. SHELXH (XH) Same as SHELXL but for many parameters. CIFTAB (XCIF) Tables for publication from the .cif file. SHELXPRO (XPRO) Protein interface to SHELX SHELXWAT (XWAT) Automatic water divination. SHELXA ... See http://shelx.uni-ac.gwdg.de/SHELX SHELXTL : Commercial twin to the SHELX suite. Contains the above programs plus XPREP, XP, PLATON (by Ton Spek), XSHELL. For a history of SHELX see the foreword by George Sheldrick in the Müller. Courtesy of George M. Sheldrick. Used with permission. Data Flow SHELX name.res Editor or XP name.ins name.hkl name.lst name.fcf name.cif name.pdb etc. XCIF name.rtf Ray tracer name.bmp Paper / Grant proposal 1
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Structure Solution with SHELXS SHELXS is a very automatic Black Box. PATT solves a Patterson and is best for structures with a few heavy atoms in combination with many light atoms. Works very good in centrosymmetric space groups. TREF uses direct methods. You need atomic resolution (say 1.2 Å or better). Read: Sheldrick, G. M. Acta Cryst. Sect. A (1990), 46 , 467. Direct methods have problems in the presence of inversion centers (use PATT or solve in non- centrosymmetric space group and transform by hand). Sometimes TREF 1000 (or 5000 ) helps. Structure Solution with SHELXS TITL b11 in P2(1)/c CELL 0.71073 9.0890 16.7690 15.7000 90.000 99.310 90.000 ZERR 4.00 0.0018 0.0034 0.0031 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N SI CL UNIT 96 140 4 4 8 TREF HKLF 4 END TITL b11 in P2(1)/c CELL 0.71073 9.0890 16.7690 15.7000 90.000 99.310 90.000 ZERR 4.00 0.0018 0.0034 0.0031 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N SI CL UNIT 96 140 4 4 8 PATT HKLF 4 END 2
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TITL b11 in P2(1)/c CELL 0.71073 9.0890 16.7690 15.7000 90.000 99.310 90.000 ZERR 4.00 0.0018 0.0034 0.0031 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N SI CL UNIT 96 140 4 4 8 TREF 1000 HKLF 4 END Force 1000 cycles of direct methods. More than 5000 is not really sensible. In stubborn cases try ESEL or possibly TEXP (see manual) or, much easier, use SHELXD (XM) instead. Structure Solution with SHELXS TITL b11 in P2(1)/c CELL 0.71073 9.0890 16.7690 15.7000 90.000 99.310 90.000 ZERR 4.00 0.0018 0.0034 0.0031 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N SI CL UNIT 96 140 4 4 8 TREF -363117 HKLF 4 END TREF followed by a negative number generates only the solution with the given code number (to be found in the .lst file from the SHELXS run before!). Sometimes it is possible to solve the structure in a space
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MIT5_067F09_lec2_shelx - The SHELX Package All Programs in...

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