Hi All,
Quickish message for those who have editorial duties and/or review structure
papers, where the following Acta E editorial on fraudulently submitted crystal
structures may be of interest.
http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html
http://journals.iucr.org/e/
olecule, Powder Diffraction, Protein and other
crystallographic software. Submissions on this topic are welcome and
encouraged.
- Lachlan Cranswick
---
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
NEW E-mail / courriel
gt;
>
>
>Cheers
>
>Matthew
>
>
>Matthew Rowles
>
>CSIRO Minerals
>Box 312
>Clayton South, Victoria
>AUSTRALIA 3169
>
>Ph: +61 3 9545 8892
>Fax: +61 3 9562 8919 (site)
>Email: matthew.row...@csiro.au
>-Original Message-
&
Hi,
Does anyone have a copy or know where the Uni-tuebingen MEED Maximum
Entropy software can be obtained from?
It used to be at
http://www.uni-tuebingen.de/uni/pki/maxent/maxent.html
Thanks,
Lachlan
---
Lachlan M. D. Cranswick
Contact outside working hours /
Coord
In case some of you may have been familiar with Bob Carruthers, I
have included the following obituary with permission of David Watkin
( david.wat...@chem.ox.ac.uk )
John Robert (Bob) Carruthers.
15 May 1945 - 17 January
American Crystallographic Association 2009 conference
Toronto, Ontario, Canada: July 25 - 30, 2009
http://www.cins.ca/aca2009/
-
Toronto 2009 ACA Conference: deadline for Abstract submission
Abstracts will be accepted until March 31,
American Crystallographic Association 2009 conference
Toronto, Ontario, Canada: July 25 - 30, 2009
http://www.cins.ca/aca2009/
ACA 2009 Toronto student travel support / young scientist awards
Thanks to support from the IUCr, there are funds available to as
New bilingual English/Spanish beginners crystallographic teaching
website
Sent on behalf of Martin Ripoll ( xmar...@iqfr.csic.es )
http://www.xtal.iqfr.csic.es/Cristalografia/
--
Cristalografia - Crystallography:
A new web page to attract beginners to the fascinating world of
Crys
American Crystallographic Association 2009 conference
Toronto, Ontario, Canada: July 25 - 30, 2009
Abstract submission, Registration, travel advice for delegates and
families of delegates for the Annual Meeting of the American
Crystallographic Association is available on the AC
Moderate self citation alert follows - the practical notes from the
Canadian Powder Diffraction Workshop give starting practical on
fitting using GSAS which might help guide starting refinements
if you following the manual examples.
http://www.cins.ca/cpdw/notes.html
Lachlan.
At 08:11 AM 11
A quick query for people
A few of the ICSD crystal structure entries (such as [Metathenardite]
Disodium sulfate(VI)) have references to:
Golden Book of Phase Transitions, Wroclaw (2002)
Does anyone know if this book really exists and where it can be
obtained from? Even http://www.abebooks.
There is a tutorial on the CPDW webpage at http://www.cins.ca/cpdw/notes.html
on using annealed cubic Y2O3 to determining polarisation via GSAS.
It is cubic and has a good peak density over the range of 2-theta. Y2O3
gives a stable and robust refinement result for polarisation .
Lachlan
>
A quick announcement that the preliminary information for the 2009
Annual Meeting of the American Crystallographic Association is available
on the conference website at:
http://www.cins.ca/aca2009/
The conference is to be held July 25 - 30, 2009 at the Sheraton City
Centre H
The registration deadline for the 2008 Crystallographic Computing
School is in two days: *** July 25 ***
The schedule of the program including abstracts from all speakers is
available here:
http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html
This program puts a strong weight on fost
The registration deadline for the 2008 Crystallographic Computing
School is in two weeks: *** July 25 ***
The schedule of the program including abstracts from all speakers is
available here:
http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html
This program puts a strong weight on fos
Crystallographic Software Fayre at IUCr 2008 Osaka Congress
http://www.iucr.org/iucr-top/comm/ccom/2008softwarefayre/
Thanks to the generosity of the IUCr 2008 Osaka Congress organisers,
there will be a non-Commercial Crystallographic Software Fayre at the
IUCr Osaka 2008 Congress from Tue
tes to the XXIst General Assembly of the
IUCr - Osaka, Japan, 23rd to 31st August 2008 are
( http://www.cins.ca/cncc/delegates.html ):
* Professor Louis T.J. Delbaere, Chair
* Dr Pamela Whitfield, delegate
* Dr. Joseph Schrag, delegate
* Dr James Britten (Alternate)
* Lachlan
A quickish post that Bruker-AXS has released XRDWizard V2.9, which allows
for Variable Count Data (VCT) data collection, where the measurement time
is systematically increased towards higher 2-theta angles (Re Madsen and
Hill, 1992, 1994; and David, 1992 ). This allows users to takes advantage
o
The 1983 Crystallographic Computing School, organised by Prof. Sydney
Hall and Prof. Tamaichi Ashida, was held in Kyoto, Japan at the same
site as the upcoming IUCr Crystallographic Computing School: the Kansai
Seminar House.
Thanks to Prof Atsushi Nakagawa, pictures of that 1983 Computing Scho
IUCr Crystallographic Computing School 2008
* Sharing our knowledge *
Kyoto, Japan, August 18-23
http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html
The IUCr Crystallographic Computing School 2008 school aims to bring
together both comp
The SDPDRR-3 is closed, successfully.
The organizers thank a lot the participants, those who
downloaded the data (>170), and those who took time
and find courage for sending the answers (9 participants,
12 solution submissions, including 7 solutions during the
last days) ! Seven different program
/
The organizers (Armel Le Bail & Lachlan Cranswick)
---
---
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
NEW E-mail / courriel: lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mo
)
http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/
School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo),
Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge),
Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River
)
Professor Doug Ivey (University of Alberta)
Speakers:
Dr Robert Von Dreele (Argonne National Laboratory, USA)
Dr Reinhard Kleeberg (Technische Universitat Bergakademie Freiberg, Germany)
Dr Ian Swainson (National Research Council of Canada, Chalk River)
Lachlan Cranswick
.
The organizers (Armel Le Bail and Lachlan Cranswick)
---
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
NEW E-mail / courriel: lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http
/kyoto2008/
School Organisers: Prof Anthony Spek (Utrecht), Prof. Min Yao (Sapporo),
Dr Ralf Grosse-Kunstleve (Berkeley), Dr Harry Powell (Cambridge),
Prof. Atsushi Nakagawa (Osaka), Lachlan Cranswick (Chalk River)
---
Introduction:
During the first conference on
are available at :
http://sdpd.univ-lemans.fr/SDPDRR3/
Deadline : Wednesday 30 April 2008.
Best wishes !
Armel Le Bail & Lachlan Cranswick
February 1st, 2008
---
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
NEW E-mail /
>Does anyone know a free program capable of overlaying crystal structures?
The only program I am aware of that can do this graphically is CrystMol
http://www.crystmol.com/features.html - Structure overlay and comparison.
It is not free but the cost is reasonable.
I would be interested to he
Preliminary announcement for the
2008 Kyoto Crystallographic Computing School
Sharing our knowledge
August 18-23, 2008
Kansai Seminar House, Kyoto, Japan
School Organizers:
A. L. Spek (Utrecht University, Netherlands)
R. Grosse-Ku
)
Professor Doug Ivey (University of Alberta)
Speakers:
Dr Robert Von Dreele (Argonne National Laboratory, USA)
Dr Reinhard Kleeberg (Technische Universität Bergakademie Freiberg, Germany)
Dr Ian Swainson (National Research Council of Canada, Chalk River)
Lachlan Cranswick
Posted on behalf of the
Canadian National Committee for Crystallography (CNCC)
http://www.cins.ca/cncc/
===
Canadian National Committee for the IUCr - Larry Calvert travel
award for IUCr 2008, Osaka, Japan
Application deadline: Monday, February 11th, 2008
Summary:
The
sent of behalf of Alejandro Rodriguez Navarro ( [EMAIL PROTECTED] )
---
New version of XRD2DScan for analysing 2D diffraction data
XRD2DScan is a Windows software tool for displaying and analyzing
two-dimensional (2D) X-ray diffraction
08 being an IUCr congress year) with the
primary theme to be determined. If no-one is else is co-opted, the
newsletter will be edited by Lachlan Cranswick.
Contributions would be also greatly appreciated on matters of interest.
http://www.i
he primary theme
to be determined. If no-one is else is co-opted, the newsletter will be
edited by Lachlan Cranswick.
Contributions would be also greatly appreciated on matters of general
interest to the crystallographic computing community, e.g. meeting
reports, future meetings, developments i
Sent on behalf of the Canadian National Committee for Crystallography
http://www.cins.ca/cncc/
To the Canadian crystallographic community:
The Canadian National Committee for Crystallography shall soon be
sending out an advertisement fo
PowDLL : http://users.uoi.gr/nkourkou/powdll.htm
Input data formats include: Rigaku RAW, Jade MDI, Rigaku RIG
Can can output to GSAS
Lachlan
>Does anyone know of a program to convert Rigaku Ultima-III data files
>to GSAS
>data and instrument files?
>
>Thanks,
>
>David Lee, Ph.D.
>SMRL, The O
Hi,
Can anyone recommend a low angle peak profile standard for neutron
diffraction that would work at 2.37A?
Preferably something that gives a starting peak around 5 deg 2-theta
at 2.37A? It could be using magnetic peaks at low temperature (at >4K)
if required.
Thanks in advance,
Lachlan
--
Updates below from the lastpost:
VESTA (Visualization for Electronic and STructural Analysis)
by Koichi Momma and Fujio Izumi :
Can input the *.xplor output from Superflip and delete
the negative isosurfaces instantly to see only positive ones.
http://www.geocities.jp/kmo_mma/crystal/en/vest
Sent on behalf of Ian Madsen:
-
Jobs available at the Australian Synchrotron in powder diffraction:
http://www.synchrotron.com.au/content.asp?Document_ID=125
The powder diffraction positions are:
Scientist: http://www.synchrotron.com.au
Updates below from original post:
- some teaching material: Simon Billinge commentary article
Structure solution of real materials: Charge flipping can help
http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf
- two more programs that have Charge Flippin
For those who have not seen it yet: in demonstrating the Charge
Flipping strucure solution algorithm of Oszlanyi and Suto
[Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152],
there is a marvellous Java applet written by Nicolas Schoeni and
Gervais Chapuis at:
http://escher.e
Hi,
Does anyone have a copy of the 1962 IUCr World List of Crystallographic
Computer Programs that was distributed with the November 1962 issue of
Acta Crystallographica? Am wondering if I could be sent a scanned PDF of
it? (or could lend me a hardcopy to scan and I will snail mail it back)
(The
Canada)
Lachlan Cranswick(National Research Council of Canada)
Talks include:
http://www.cins.ca/cpdw/program.html
Introduction to Powder Diffraction and Powder Diffraction Hardware
Introduction to the basics of crystallography
Sample preparation, data collection considerations and
Information passed on by Howard Flack.
--
4th April 2007 Colloquium in memoriam of Prof.Dr. Erwin Parthe (1928-2006),
For further information:
Telefon: (01) 4277 53201
FAX: (01) 4277 9532
Email: [EMAIL PROTECTED]
http://www.univie.ac.at/Mineralogie/
-
Das Institu
Laboratory, USA)
Dr Angus Wilkinson (Georgia Institute of Technology, USA)
Dr Thomas Proffen(Los Alamos National Laboratory, USA)
Dr Ian Swainson (National Research Council of Canada)
Lachlan Cranswick(National Research Council of Canada)
Talks include:
http
>Please, someone could indicate free software that calculates areas under XRD
>peaks?
There is a list of mostly free peak profiling programs at:
http://www.ccp14.ac.uk/solution/peakprofiling/index.html
A suggestion would be to try them all out and see which one does
the job best for you.
La
ystal Structures"
Editors: Simon Parsons and Lachlan Cranswick
The list of articles in this edition is given below.
==
==
Understanding Crystal
Sent on behalf of Alejandro Rodriguez Navarro ( [EMAIL PROTECTED] )
-
XRD2DScan is a new software for processing 2D diffraction patterns of
polycrystalline materials collected using area detectors (i.e., GADDS,
SMART APEX BRUKER or SAPPH
>Or newer book
>Fundamentals of Powder Diffraction and Structural Characterization of
>Materials
>at
>http://www.springeronline.com/sgw/cda/frontpage/0,0,4-0-22-33289750-0,0.html
>?referer=www.springeronline.com/isbn/1-4020-7365-8
I am in the process of writing a review of Fundamentals of Powder
he most recent).
>
>Brian
>
>Lachlan Cranswick wrote:
>>
>> Sent on behalf of Paolo Scardi:
>>
>> The IUCr Commission on Powder Diffraction issues a free hardcopy
>> newsletter that is available to anyone who contacts the
>> CPD chairman to get added t
As per the minor bug discussed on the Rietveld list. A new update
version of Robin Shirley's Crysfire is available from the CCP14
website:
(This minor version update fixes a problem when passing
large > 100 degree 2-theta values to Dicvol. )
Crysfire Tutorials and homepage:
http://www.cc
Do you have an example Crysfire file (and raw data file)
you could Email privately to me - to reproduce this?
Lachlan.
At 12:56 21/08/01 +0100, you wrote:
>Crysfire seems to be unable to export any 2theta's more than 100 degrees to
*.dvd file. It writes * symbols which cause
>"ERROR IN
There is a new version of Brian Toby's EXPGUI interface for GSAS (which
includes the Liveplot program) - which runs on Windows and UNIX.
Besides the ability to now graphically fixed background points; another
new feature is "cumulative chi squared plots" [as described by
Bill David in "Beyond
Thanks for this (and the private responses)
Was too target fixated in thinking of Sodium Oxalate as an inorganic.
Cheers,
Lachlan.
At 12:51 PM 6/16/01 +0200, you wrote:
>Lachlan Cranswick wrote:
>>
>> Does anyone have references for structures relating to
>> Sodi
Does anyone have references for structures relating to
Sodium Oxalate (Na2 C2 O4)?
(There seems to be nothing in the ICDD database but you
would normally think someone has done this in the past(?))
Also, are there any papers exploring the phase equilibria of
Na2 C2 O4 - perferably giving crys
>>Dear Rietveld list subscribers,
>>
>>I installed GSASkit and EXPGUI on a Windows ME, but the grafic routines
>>(rawplot, powplot, etc...) don't work: they give me an
>>"insufficient memory"
>>error. Excuse me for this stupid question, but I can't solve it!
At 08:45 AM 6/14/01 +0200, you wrote:
>
>Now i am doing powder also, I have the data of one of the sample from
>the powder diffraction machine in the ascii xy formate (Two columns), I
>would like to index the data and to get the cell.
>
> I kindly request to all, please tell me the software for the cell
>determination f
(as WinGX and Louis's other software can be very useful for powder
diffraction applications - this is being posted here as well)
There are new updates of the WinGX single crystal suite
Version 1.64.02 (May 7th, 2001) and GUI WinORTEP (v 1.071)
structure drawing and plotting software by Louis F
>Powder v3 (used to call powder v2) can let you import ascii data easily,
and save to
>gsas as well as many other rietveld format. Here is the program from
>canadian mirror site, the ccp14 site has a broken link.
http://ccp14.sims.nrc.ca/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago
e/ht
> 2) Layered calys show a preferred orientation along the 001 planes due
>the layered nature of the mineral. How should I use the "Preferred
>orientation option" in GSAS? I cannot find any explanation in the GSAS
>manual.
EXPGUI Graphical User Interface for GSAS by Brian Toby provides a v
Are Wildfire and Diffax available via the web?
Lachlan
>the Rietveld-technique implies Bragg reflections. With clays you have a
much more
>complicated interference function and you should not use current day Rietveld
>programs dealing with clays. It is not just the peak shape but also the
pea
For people using bond-restraints on medium to large inorganic/zeolite
structures to keep things physically reasonable during Rietveld
refinement (for data of moderate quality): are there any comments on
how R-factors tend to vary if restraints are released - or set to near
zero values.
Are t
>Has anyone available a *.PCR file for the Le Bail method which bear in mind
the coexistence of two known phases in an XRD pattern?
I have an example of one Le Bail and one-known phase.
(cut and paste another as per normal should do the job?)
http://www.ccp14.ac.uk/tutorial/fullprof/2phase/
>>Is it really
>>worth trying to belittle what should turn out to be excellent science?
>
>A serendipity case. Once more. Where is excellency exactlly,
>according to you ? I repeat that excellency would be to produce
>a theory which would have allowed to predict the MgB2
>superconductor properti
>>I will greatly appreciate if somebody can give me a summary of what have
>>been done before I sign up to this group
>
>There is a very nice summary prepared by Lachlan Cranswick on
>http://crystsun1.unige.ch/stxnews/riet/welcome.htm
>
>It contains among many ot
Posted on behalf of Paolo Scardi ([EMAIL PROTECTED])
---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+---+
A reminder that information on the following two conferences can
be obtained off the World Wide Web:
NIST - Accuracy in Powder Diffraction (APD) III 22th-25th April 2001.
> I am wondering whether there is an easy to use tool that will take a
>SHELX format intensity file and instrumental parameters (or even without
>these) and calculate a powder pattern out of that.
>
> I know that sometime ago someone asked exactly the question I am now
>asking, but i
If there could be something "subtle" going on with the control file - is it
possible to get the data and GSAS, Fullprof, and DBWS control files
on a web or ftp site for general perusal?
Lachlan.
>I pretty sure this is not a problem with space group settings, bacause:
>a) I have descripbed
>I guess the easiest (for me as a GSAS user) would be load it into
>GSAS, but how?
>Alternative suggestions welcome.
>Or if somebody could just send me a CuKalfa pattern of jennite, that
>would do the trick also.
Can't find jennite in the ICSD but it is possible to do what is
required in Koal
>New MS-DOS/Win and Linux versions of GSAS have been placed on the LANL ftp
>server for GSAS. The principal fix was to deal with powder data sets with
>zeros in the profile. Typically this was the last step in the scan because
>of a miscount in the number of steps. The latest version of GENLE
At 08:49 14/08/00 -0500, you wrote:
>I recently have tried, for the first time, the fundamental parameters
>approach to fitting powder diffraction data using the XFIT program. To the
>best of my knowledge I am using a reasonably well aligned system (with a
>theta compensating slit in place of a
CCP14 mirrors are normally updated automatically each early morning
(UK time) but have done a manual update on the EXPGUI if the links to
the US are a bit slow for people:
EXPGUI Web Page:
http://www.ncnr.nist.gov/xtal/software/expgui/expgui_intro.html
CCP14 based mirrors:
UK:
http://www.
To help negate slow download via congested internet links
is mirrored at the CCP14 based mirrors.
The latest PS-GSAS:
(main site) ftp://ftp.lanl.gov/public/gsas/ms-dos/
In England at:
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/ms-dos/
ftp://ftp.ccp14.dl.ac.uk/ccp14/f
As part of the LMGP suite of programs for Windows by
Jean Laugier and Bernard Bochu, there are now updated
versions of the programs:
poudrix - powder pattern calculation - that can
handle both Sasaki and "Brennan and Cowan" anomalous
dispersion calculation for X-ray data.
celref -
New draft page on this:
Available Software for performing Spacegroup and Structure Transformation
http://www.ccp14.ac.uk/solution/transform/
Still trying to chase a few extra programs up but additions,
corrections and suggestions appreciated.
Lachlan.
PS: Does anyone know if the NIST*La
[EMAIL PROTECTED] Wrote:
At 13:47 08/11/99 -, you wrote:
>dear all,
>If you wonder why powder diffractionists should be concerned with large data
>files, please note that the new ISIS high-flux powder diffractometer GEM, of
>which I am responsible, produces about 64 Mbytes of integers (14 Mby
>Are you suggesting that one tackle the profile fit BEFORE refining atom
>positions, site occupancies, and thermal parameters?
>Dr Sue Kesson
>
I think that is what is being suggested and is standard is many/
most cases(?)
One strategy that is very effective is to do a Le Bail fit
on the patter
I may have accidentally set a bad example recently so just to clarify -
To send a command to the Rietveld list server - send the command to:
[EMAIL PROTECTED]
With you commands in the bodytext (and nothing else - no signatures - that
is also a lower case L (el)):
i.e.,
To review the li
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