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In article <3a6f7627.26967003@news.telepac.pt>,
Luis Ferreira <nop17219@mail.telepac.pt> wrote:
>
>If I need to present an organic molecule, I search for a pdb file in the net and
>then export it in POVRAY format, make the render image, and then print it in a
>transparent film to use in a retroprojector.
>
>With crystals of inorganic compounds I don't know how do the same thing.

Try ORTEX, another ORTEP derivative that can be obtained from Patrick McArdle's
web site    http://www.ucg.ie/cryst/software.htm

I don't recall whether it exports to POVRAY directly, but it does export
to Raster3D which amounts to the same thing for your purposes.

				Ethan A Merritt
				merritt@u.washington.edu

Luis Ferreira wrote:

> My problem is:
> -I don't know what software to use (free!) in order to represent crystal
> structures.
> -I don't know what kind of files to use for this propose.
> -I don't know where I can get these files (free!).

For teaching purposes, answers to all these questions for
inorganic compounds will be found at the ICSD for WWW
(ILL demo version  with ~2000 structures) :
                   http://193.49.43.4/dif/icsd/
- All is free (demo)
- The datafiles are proposed in standard form (ICSD)

Moreover, showing a 3D VRML structure will be
much more informative than showing a simple 2D
representation, even PovRay-ised. However, you
will need a laptop in order to show them, not only
a retroprojector. Anyway, you can also obtain 2D
views.

Best,

Armel Le Bail
http://sdpd.univ-lemans.fr/course/

PS - Doing that at home is possible by STRUPLO/STRUVIR
because Xtal 3D from ILL is not free in full capacity version.
http://www.chem.gla.ac.uk/~louis/struplo/
http://sdpd.univ-lemans.fr/vrml/struvir.html
also able to prepare directly  .pov files.
For more about VRML and crystallography, see :
http://sdpd.univ-lemans.fr/vrml/intvrml.html

In bionet.xtallography Luis Ferreira <nop17219@mail.telepac.pt> wrote:

> I'm a secondary school teacher here in Portugal. I want to represent a
> CuSO4.5H2O crystal rendered in POVRAY for didactical proposes.
[...]
> With crystals of inorganic compounds I don't know how do the same thing.

Armel Le Bail has already mentioned his software and the free subset of 
the ICSD. You might also want to try the free program DRAWxtl, available
from http://www.lwfinger.net/drawxtl , which allows creating both VRML and 
POV files from a variety of crystallographic data formats. (Some examples
can be found on the webpage, a lot more are available in the online lecture
notes at http://ruby.chemie.uni-freiburg.de - the text of the latter is in
German only, however).

HTH,
Martin
-- 
Dr. Martin Kroeker, daVeg GmbH Darmstadt  CAD/CAM/CAQ  mk@daveg.com
                      Precision Powered by Penguins

CuSO4.5H2O is the mineral chalcanthite, so you can get the atomic
coordinates from the very useful Russian site www-minCryst
<http://database.iem.ac.ru/mincryst/>. There are a lot of common inorganics
that appear as minerals: if you're not familiar with the names, check
<http://webmineral.com/> and
<http://un2sg4.unige.ch/athena/mineral/mineral.html>, which are the best two
mineral indexes.

Don't forget the possibility of showing the crystal forms - see links in
webmineral.com, but I can't follow the one to Georges Favreau's FACES
software. (It's available from
<http://leregne.citeweb.net/english/soft.htm> )

David Beveridge

Hi, Luis,
    I recommend you to use the Weblab Viewer Lite and
ActiveX in your teaching.
    You can download them for free from the following 
web site.
http://www.msi.com/life/products/weblab/viewer/
    The advantage is you can rotate your molecules,
measure bond distances, render in different colors
in your Powerpoint show when you give presentation.
I believe that will make your students greatly 
impressed and love chmeistry very much!
Regards, Yuegang
 ***********************************************************************     
           Mr. Yuegang Zhang                  
           Department of Chemistry
           738 Natural Sciences Complex         
           State University of New York at Buffalo
           Buffalo, NY 14260-3000
           USA
           Tel: +1-(716)-645-6800 ext 2233
           FAX: +1-(716)-645-6948
           E.mail: yz9@acsu.buffalo.edu
           WWW: http://harker.chem.buffalo.edu/
                http://www.acsu.buffalo.edu/~chem9991
 ***********************************************************************


On Sun, 21 Jan 2001, Luis Ferreira wrote:

> 
> A question of crystal representation.
> 
> I'm a secondary school teacher here in Portugal. I want to represent a
> CuSO4.5H2O crystal rendered in POVRAY for didactical proposes.
> 
> If I need to present an organic molecule, I search for a pdb file in the net and
> then export it in POVRAY format, make the render image, and then print it in a
> transparent film to use in a retroprojector.
> 
> With crystals of inorganic compounds I don't know how do the same thing.
> 
> My problem is:
> -I don't know what software to use (free!) in order to represent crystal
> structures.
> -I don't know what kind of files to use for this propose.
> -I don't know where I can get these files (free!).
> 
> I tried the "PowderCell" program, but I am unable to get powdercell, xhelx or
> ICSD files of CuSO4.5H2O (or maybe others that I'll need).  What I did find  in
> the net was Ortep-3, but I needed a password.
> 
> Please, help me.
> 
> Luis Ferreira
> 
> 

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*                                                                       *
*   Mr. Yuegang Zhang, E.mail: yz9@acsu.buffalo.edu    ..::''''::..     *
*   Home Page: http://wings.buffalo.edu/~chem9991/   .:::.   .;''``;.   *
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*   '''::,   ::  ::  ::  `::   ::  ;:   .::    :   ::  :          :  :: *
* ,:';  ::;  ::  ::  ::   ::   ::  ::,::''.    .    :: `:.      .:' ::  *
* `:,,,,;;' ,;; ,;;, ;;, ,;;, ,;;, `:,,,,:'   :;:    `:. ``::::'' .;'   *
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