From owner-chemistry@ccl.net Sat Apr 18 05:06:01 2009
From: "Pablo Vitoria Garcia pablo.vitoria . ehu.es" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: structure from hkl Miller index
Message-Id: <-39111-090418050019-5450-awZ5rdvj64/YFBWLUi5GWA**server.ccl.net>
X-Original-From: Pablo Vitoria Garcia <pablo.vitoria++ehu.es>
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Date: Sat, 18 Apr 2009 10:59:24 +0200
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Sent to CCL by: Pablo Vitoria Garcia [pablo.vitoria . ehu.es]
Dear David,

There are lots of free software that can solve a crystal structure =20
> from the data collected using X-ray diffraction, either on a single =20
crystal or a powder specimen. See, for example, the CCP14 site =20
(http://www.ccp14.ac.uk/tutorial/tutorial.htm) which although a bit =20
outdated can be a helpful starting point.
Anyway, I would advise you to contact a crystallographer, since the =20
training for the task can be quite demanding (specially for powder =20
samples).

But first of all, if you know the formula of the compound you are =20
interested in, I would check the crystallographic databases to see if =20
its structure is already know: ICSD for inorganic compounds, CSD for =20
(metalo)organic ones, PDF4,... If you don not have access to these, I =20
can help you if you give me the details of the compound.

Best regards

Pablo

********************************
Pablo Vitoria Garcia
Research Services Technician, X-ray Diffraction Unit
Web: http://www.ehu.es/SGIker/es/rayos_x/
Universidad del Pa=EDs Vasco (UPV/EHU)
Fac. Ciencia y Tecnolog=EDa, Edificio CD3
c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia)
Tfno. +34 946015334
Fax   +34 946013500
********************************

"David Santos david++fq.uh.cu" <owner-chemistry..ccl.net> ha escrito:

>
> Sent to CCL by: "David  Santos" [david::fq.uh.cu]
> Is there any (free) software that propose the structure of a solid  =20
> from the hkl Miller index obtained from X-ray diffraction?
> Actually I want to know the parameters of the atoms in the unit cell =20
>  for a salt of known molecular formula.
> I accept any other sugerence.
> Thanks in advance,
>
> David Santos Carballal
> Departamento de Qumica-Fsica
> Facultad de Qumica-Universidad de la Habana.
> Zapata s/n entre G y Carlitos Aguirre.
> Prncipe. Plaza de la Revolucin.
> Cdigo Postal 10400. Cuba
> e-mail: david]-[fq.uh.cu phone: 878-0684
> url: http://www.fq.uh.cu/investig/gqf/e/dsc.htm
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>



--=20
********************************
Pablo Vitoria Garcia
Servicios Generales de Rayos X
Universidad del Pa=EDs Vasco (UPV/EHU)
Fac. Ciencia y Tecnolog=EDa, Edificio CD3
c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia)
Tfno. +34 946015334
Fax   +34 946013500
********************************