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[sdpd] STX:RIET: Summary of available Single Crystal HKL to Powder diffraction conversion software.
There is a summary of available software to convert single crystal
HKL files to "pseudo"-powder diffraction patterns at:
http://www.ccp14.ac.uk/solution/hkltopowder.html
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This functionality can potentially assist with:
Easily compare single crystal data with powder diffraction data taken of a
bulk sample:
(Refer HKL2Powder/Platon tutorial with the antibiotic pharmaceutical
Tetracycline Hydrochloride:
http://www.ccp14.ac.uk/tutorial/platon/hkl2powder.html
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Phase identification of single crystal data using powder methods.
(Though refer to the above tutorial which implies that this
could be problematic if the reference data and unknown data have been
collected at very different temperatures (powder diffraction data
at room temp, the other under a crystream)) This may bode ill for
the ICDD generating calculated powder diffraction patterns from
CCDC single crystal co-ordinates?
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Attempting to index possibly twinned single crystal data by treating
it as a powder (e.g., using Robin Shirley's Crysfire Powder Indexing
suite - and Jean Laugier and Bernard Bochu's Chekcell)
http://www.ccp14.ac.uk/tutorial/crys/
http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell
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Educational purposes - creating powder diffraction examples for
powder indexing tutorials - showing the differences between single
crystal and powder diffraction, etc.
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Of the freely available software (for academics and students):
HKL2Powder subroutine in Ton Spek's Platon (UNIX and Windows):
(Generates a CPI powder diffraction file)
Webpage:
http://www.cryst.chem.uu.nl/platon/
http://www.ccp14.ac.uk//ccp/web-mirrors/platon-spek/platon/
http://ccp14.sims.nrc.ca/ccp/web-mirrors/platon-spek/platon/index.html
UNIX Download:
ftp://xraysoft.chem.uu.nl/pub/
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/platon-spek/pub/
ftp://ftp.ccp14.dl.ac.uk/ccp14/ftp-mirror/platon-spek/pub/
http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/platon-spek/pub/
MS-Windows Platon port by Louis Farrugia downloadable at:
http://www.chem.gla.ac.uk/~louis/software/platon/
http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/platon/
http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/platon/
Web tutorial on using Platon's HKL2Powder (UNIX and Windows)
on tetracycline hydrochloride - comparing both the generated
pseudo-powder pattern with real laboratory powder diffraction
data.
(Platon's HKL2Powder works on a Shelx HKL and INS file)
http://www.ccp14.ac.uk/tutorial/platon/hkl2powder.html
Notes on using HKL2Powder from Ton Spek:
* - Unless your dataset is triclinic, some symmetry info should
be present in .ins.
Data are first averaged into a unique dataset corresponding
to the centrosymmetric Laue group associated with the supplied
spacegroup info (thus 2/m for P21)
Subsequently, a half sphere of reflections is generated
(also written to .hkp)
* - The number of missing reflections with sin(theta)/lambda < 0.3
is reported.
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Powutl by Patrick McArdle (part of the ORTEX suite and can be
downloaded stand alone:
(Generates CPI, ING, Riet7 DAT, XY files)
Note: The ING Pseudo-powder diffraction files also has HKLs to
the right of column data - this can be helpful when trying to
match peaks to HKLs. e.g.,
110.24 264. 0 6 -10
110.26 84.
110.28 48.
110.30 90. -9 5 10
110.32 189. -6 0 16
110.34 434. -13 3 2
110.36 549. -11 5 5
Web download:
http://www.nuigalway.ie/cryst/dload1.htm
http://www.ccp14.ac.uk/ccp/web-mirrors/ortex/cryst/dload1.htm
http://ccp14.sims.nrc.ca/ccp/web-mirrors/ortex/cryst/dload1.htm
Web tutorial on using Patrick McArdle's Powutl (Windows) - Cesium
Titanium Silicate example.
(Powutl works on a Shelx HKL and INS file)
http://www.ccp14.ac.uk/tutorial/ortex/powutl_hkl2powder.html
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Paul Boyle's cad2pwd "c" source code (CAD4 HKL to Powder data)
ftp://laue.chem.ncsu.edu/pub/X-ray/cad2pwd/
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Commercial software that will convert single crystal HKL
files to powder patterns:
Crystallographica
http://www.crystallographica.com
XPOW - packaged with SHELXTL
http://www.bruker-axs.com
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Lachlan.
-----------------------
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel: (845) 365-8662 E-mail: lachlan...@ldeo.columbia.edu
Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/
CCP14 Xtal Software Website: http://www.ccp14.ac.uk
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