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:
or Fax: +49-551-393373
- SHELXS.ZIP ** SHELXS.EXE for Structure Solution (by G.M. Sheldrick); VAX version
source file compiled for PC.
- SHELXL.ZIP ** SHELXL.EXE and CIFTAB.EXE along with the manual, registration
form; this is structure refinement program (by G.M. Sheldrick)
- 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"!).
- G.M. Sheldrick, Acta Cryst., A46, 467, 1990.
- G.M. Sheldrick, SHELXL-93: Program for crystal structure refinement;
University of Gottingen, Gottingen, Germany, 1993.
- 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
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.