Just doing a whole series of CIF files myself. I feel your pain! The new TOPAS beta does a better job of creating the CIF output but possibly overdoes it. I've...
2899
A. van der Lee
avderlee@...
Dec 3, 2012 5:51 pm
Armel, ... for Acta ... Yes it is. ... I would read the Fullprof cif into PLATON, and let PLATON create a new cif, which is for sure Acta happy. Then merge the...
2900
Andrey Yakovenko
ayakovenko@...
Dec 3, 2012 5:56 pm
Just recently made CIFs for J Apl Cryst. article. Actually I have been able to find that Jana2006 produces "good quality" powder CIFs, with almost all info...
2901
Armel Le Bail
armellebail
Dec 3, 2012 7:11 pm
Yes, even Juan Rodriguez-Carvajal is using Jana2006 in a 2012 Acta Cryst B paper : http://scripts.iucr.org/cgi-bin/sendcif?sn5110sup1 ;-) Armel...
2902
A. van der Lee
avderlee@...
Dec 3, 2012 8:03 pm
... Even JRC has to use JANA2006 when it is a modulated structure ... Arie...
2903
L_Solovyov
Dec 4, 2012 5:27 am
A more principal problem of the Fullprof geometry output is that the correlations between the symmetry-related parameters are not taken into account in the...
2904
Armel Le Bail
armellebail
Dec 4, 2012 8:41 am
... Thanks a lot ! This is the right thing to do. I should have think to it myself... PLATON may create complete tables for supplementary material (file .sup) ...
2905
A. van der Lee
avderlee@...
Dec 4, 2012 3:35 pm
... There is since long CIFEDIT by Brian Toby 'with special emphasis for powder data cifs': ...
2906
Whitfield, Pamela
pamela.whitfield@...
Dec 4, 2012 4:07 pm
Very true - Brian's software packages are still the only ones I know of that will read the data from a powder CIF. I use pdCIFplot quite often but the editor...
2907
Whitfield, Pamela
pamela.whitfield@...
Dec 4, 2012 5:36 pm
Observations after a quick play with CIFEDIT in Windows 7 Professional It's prone to hanging but less so if tcl84+.exe is run in compatibility mode. One of the...
2908
Armel Le Bail
armellebail
Dec 5, 2012 7:44 am
Not cited among the 100 most innovative organizations for 2012 : ZACH SYSTEM S.P.A. [IT/IT]; Via Lillo del Duca, 10 I-20091 Bresso Full list by Thomson Reuters...
2909
Sorour Ameri
ameri.sorour
Dec 5, 2012 9:33 pm
Hello is anyone familar to AMSCD database?in there any site for downloading this database?and how can i use this database in xpowder software? [Non-text...
2910
Sorour Ameri
ameri.sorour
Dec 7, 2012 7:01 pm
Hello how can i create mic file by fullprof suite for estimate crystallite size and strain for my sample? please help me! [Non-text portions of this message...
2911
Radu Baies
radu_baies1226
Dec 7, 2012 7:17 pm
Hello You need the instrument resolution file for the diffractometer. It is possible to generate this file, using Fit button in WinPlotr if you have a standard...
2912
xia_ct
ikexia
Dec 19, 2012 10:40 am
Dear All: What does "Run terminated in STRTRN statement executed" mean during runing GENLES in GSAS? Thank you very much for your kind help! Sincerely Yours, ...
2913
Prof. Dr. Mohamed Ell...
ellouzem
Dec 25, 2012 11:06 pm
*********Apologies for possible multiple copies******** Dear colleague sdpd@yahoogroups com, Your e-mail: sdpd@yahoogroups.com We would like to wish you Happy...
2914
MASSONI Nicolas
nicolas.massoni@...
Dec 29, 2012 9:09 am
Dear all, As a beginner in structure refinement, I'm trying to refine the Nd3Si2BO10 structure (X-ray pattern obtained from powder) from the published data of...
2915
Kurt Leinenweber
KURTL@...
Dec 29, 2012 3:18 pm
Hi Nicolas, Can you verify that the SiO4 and BO3 units are correctly present in Fullprof before the refinement begins? I am thinking there might be an origin...
2916
Daxu Liu
daxuliu
Jan 5, 2013 12:54 pm
Hi, all Rietvelders, Happy New Year! The space group in the cif file 15196 is PMCN, but its origin is -1. How can I transform its coordinates from the origin...
2917
Armel Le Bail
armellebail
Jan 7, 2013 8:02 am
... Well, Fullprof has no problem with the Pmcn space group. See below a .pcr BaCO3 file and get all data and results there : ...
2918
Daxu Liu
daxuliu
Jan 7, 2013 8:25 am
Dear Dr Le Bail, Â Thank you very much! Â Now I have get a better fit. IÂ was a little careless at first and severe texture was neglected. In fact, there are...
2919
by way of Armel Le Bail
armellebail
Jan 19, 2013 11:11 am
Dear All, On behalf of Jim Cline at NIST, I am pleased to announce that the next Accuracy in Powder Diffraction meeting will be held at NIST - Gaithersburg, ...
2920
cindynico38
Jan 29, 2013 8:42 am
Hi Kurt, Sorry for the delay but emails from sdpd were spammed. This was solved now. I've checked by Vesta that SiO4 and BO3 units are correctly present before...
2921
Lubomir Smrcok
uachsmrk@...
Jan 29, 2013 8:57 am
With X-ray data you are actually refining the positions of Nd atoms. The only remedy is to define rigid-bodies, but your chance to get a reasonable result is...
2922
MASSONI Nicolas
cindynico38
Jan 29, 2013 12:00 pm
Thanks Lubo for the Easy access service suggestion that I didn't know. ________________________________ De : sdpd@yahoogroups.com [mailto:sdpd@yahoogroups.com]...
2924
Simona Galli
simona.galli@...
Feb 5, 2013 11:11 am
Dear All, I am pleased to draw you attention on the *First Meeting of the Italian, Spanish and Swiss Crystallographic Associations*. Organized in the beautiful...
2925
Hamid Mutaalim
hamdane99
Feb 10, 2013 9:53 am
Hi I would like to ask how I can export cif file after refinement using the new version of GSAS II software . Thank You Hamid [Non-text portions of this...
2926
by way of Armel Le Bail
armellebail
Feb 12, 2013 1:55 pm
Dear All, Just a follow-up on the recent announcement for the Accuracy in Powder Diffraction meeting to be held at NIST - Gaithersburg, MD, USA from 22nd to ...
2927
arntkern
Feb 19, 2013 9:32 am
Dear all, this is an update to our TOPAS Spotlight Training and 11th TOPAS Users' Meeting, which will be held 18.-19.04.2013 and 20.-21.04.2013, respectively,...
2928
Prof. Dr. Mohamed Ell...
ellouzem
Feb 24, 2013 10:08 pm
*********Apologies for possible multiple copies******** Dear colleague sdpd@yahoogroups com, Your e-mail: sdpd@yahoogroups.com Just a small reminder that if...
