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EXECUTABLE FILES FOR MS-DOS & WINDOWS


[Last Modified: 07-MAY-2001] All these programs are compressed binary .ZIP files. Just copy them to the required directory (preferably C:\EXE and include it in directory PATH) and UNZIP (just give UNZIP XRAYACS.ZIP, for example).

The ORTEX file needs to be copied to the main directory and unzipped there; it will create is own directories and put the files in proper place (C:\GINO for GINO.CON, C:\ORXCOL for *.DEF files and C:\ORTEX for the rest of the files). The C:\ORTEX directory needs to be included in PATH.

COPY the UNZIP.EXE file (if you do not have one).

OTHER ESSENTIAL PROGRAMS:
Please reference them in your research papers; SHELX program users, please register with Prof. Sheldrick (use the APPL.FRM file from SHELXL.ZIP)
CAUTION: The SHELX programs are FREE for academic institutes ONLY. Commercial organizations need to contact Prof. Sheldrick to get a license (for a fee) by email: gsheldr@shelx.uni-ac.gwdg.de or Fax: +49-551-393373
  1. SHELXS.ZIP ** SHELXS.EXE for Structure Solution (by G.M. Sheldrick); VAX version source file compiled for PC.
  2. SHELXL.ZIP ** SHELXL.EXE and CIFTAB.EXE along with the manual, registration form; this is structure refinement program (by G.M. Sheldrick)
  3. ORTEX.ZIP ** This is a user friendly version of ORTEP to view and plot the molecule and very (the most!) versatile (by P. McArdle); atoms can be re-labelled with line drawing on-screen and saved (used for "paperless SHELX"!).
REFERENCES:
  1. G.M. Sheldrick, Acta Cryst., A46, 467, 1990.
  2. G.M. Sheldrick, SHELXL-93: Program for crystal structure refinement; University of Gottingen, Gottingen, Germany, 1993.
  3. P. McArdle, ORTEX 5e: Crystallography Centre, Chemistry Department, National University of Ireland, Galway, Ireland, 1996.

OTHER USEFUL PROGRAMS from Dr. Louis J. Farrugia
Department of Chemistry, Joseph Black Building,University Of Glasgow, Glasgow G12 8QQ
E-mail: louis-at-chem.gla.ac.uk

ORTEP-3 for Windows
"Ortep-3 for Windows is a MS-Windows version of the current release of ORTEP-III (1.0.2), which incorporates a Graphical User Interface (GUI) to make production of thermal ellipsoid plots much easier. Most of the commonly used features of ORTEP-III are directly available from the GUI. Loading a coordinate file will result in a default view of the molecule immediately, and no knowledge of the inner workings of ORTEP is required to produce excellent publication quality output." Very versatile.

WinGX for Windows
"WinGX is a MS-Windows system of publicly available programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. It contains several well-known public domain programs, and has interfaces to other popular programs such as SHELXL-97." Our own/preferred programs can also be included into this program's menu! Great Program! Has all programs needed for crystallography (quite large) in one package; data reduction, absorption correction methods, structure solutions, structure refinements, molecule viewing and plotting, generating tables, other analyses...(I am not using it, but I have checked it to some extent).

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Created by Dr. A. CHANDRASEKARAN.
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