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RE: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
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<p>Observations after a quick play with CIFEDIT in Windows 7 Professional<br>
<br>
It's prone to hanging but less so if tcl84+.exe is run in compatibility mode. One of the hanging-prone spots is selecting dictionaries so renaming the old ones may be easier.<br>
Doing CIF validation in CIFEDIT on the example files throws up some surprises in the pd data blocks. Alumina.cif for example gives 3301 errors, all but 3 relating to the weighting. It complains about them being non-integer when non-integer values are perfectly valid. One fairly large file I just put together that checkCIF is happy with gives 6844 errors - weighting being the main culprit again!<br>
<br>
Pam<br>
<br>
-----Original Message-----<br>
From: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> [mailto:<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>] On Behalf Of A. van der Lee <br>
Sent: December-04-12 10:37 AM<br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><br>
Subject: Re: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...<br>
<br>
Le 03/12/2012 17:58, Whitfield, Pamela a écrit :<br>
><br>
> A specialized powder CIF editor would make life much easier but might <br>
> be a step too far for the moment...<br>
><br>
There is since long CIFEDIT by Brian Toby 'with special emphasis for powder data cifs':<br>
<<a href="http://www.ncnr.nist.gov/programs/crystallography/software/cif/cifedit.html";>http://www.ncnr.nist.gov/programs/crystallography/software/cif/cifedit.html</a>><br>
but not many people seem to know it. Somebody has experience with it?<br>
<br>
Arie<br>
<br>
> Pam<br>
><br>
> Dr Pamela Whitfield CChem MRSC<br>
> Building M12,<br>
> National Research Council Canada,<br>
> 1200 Montreal Road,<br>
> Ottawa ON K1A 0R6<br>
> CANADA<br>
> Tel: (613) 998 8462 Fax: (613) 991 2384<br>
> Email: <a href="mailto:pamela.whitfield%40nrc.gc.ca";>pamela.whitfield...@nrc.gc.ca</a> <br>
> <mailto:pamela.whitfield%40nrc.gc.ca><br>
><br>
> Chair: IUCr Commission for Powder Diffraction<br>
><br>
> -----Original Message-----<br>
> From: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> <mailto:sdpd%40yahoogroups.com> <br>
> [mailto:<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> <mailto:sdpd%40yahoogroups.com>] On <br>
> Behalf Of Armel Le Bail<br>
> Sent: December 3, 2012 10:18 AM<br>
> To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> <mailto:sdpd%40yahoogroups.com><br>
> Subject: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...<br>
><br>
> Hi,<br>
><br>
> Quite a herculean task to modify a Fullprof CIF to have it correct for <br>
> Acta Crystallographica journals... Generally I choose another journal <br>
> because of that problem. Another possibility would be to use another <br>
> Rietveld software, but...<br>
><br>
> Just an example among others with a CoN4O2 octahedra, where all atoms <br>
> are at coordinates such as the polyhedron is OK around Co.<br>
><br>
> Fullprof output of the angles :<br>
><br>
> loop_<br>
> _geom_angle_atom_site_label_1<br>
> _geom_angle_atom_site_label_2<br>
> _geom_angle_atom_site_label_3<br>
> _geom_angle<br>
> _geom_angle_site_symmetry_1<br>
> _geom_angle_site_symmetry_3<br>
> _geom_angle_publ_flag<br>
> N1 Co1 N2 92.0(6) . 2_555 ?<br>
> N1 Co1 N3 88.8(6) . 3_555 ?<br>
> N1 Co1 N4 176.6(7) . 4_555 ?<br>
> N1 Co1 C1 89.9(8) . 5_555 ?<br>
> N1 Co1 O1 88.3(6) . 6_555 ?<br>
> N1 Co1 O2 90.6(6) . 7_555 ?<br>
> N2 Co1 N3 101.0(6) 2_555 3_555 ?<br>
> N2 Co1 N4 91.2(5) 2_555 4_555 ?<br>
> N2 Co1 O1 94.5(6) 2_555 6_555 ?<br>
> N2 Co1 O2 162.1(7) 2_555 7_555 ?<br>
> N3 Co1 N4 91.6(6) 3_555 4_555 ?<br>
> N3 Co1 O1 164.4(8) 3_555 6_555 ?<br>
> N3 Co1 O2 96.8(6) 3_555 7_555 ?<br>
> N4 Co1 O1 90.4(6) 4_555 6_555 ?<br>
> N4 Co1 O2 86.0(6) 4_555 7_555 ?<br>
> O1 Co1 O2 67.9(5) 6_555 7_555 ?<br>
> Etc<br>
><br>
> Of course, all _geom_angle_site_symmetry_1 and _3 values shoud be <br>
> dots, like provided with the same coordinates by SHELX :<br>
> N1 Co1 N2 92.0(6) . . ?<br>
> N1 Co1 N3 88.8(6) . . ?<br>
> N1 Co1 N4 176.6(7) . . ?<br>
> N1 Co1 C1 89.9(8) . . ?<br>
> N1 Co1 O1 88.3(6) . . ?<br>
> N1 Co1 O2 90.6(6) . . ?<br>
> N2 Co1 N3 101.0(6) . . ?<br>
> Etc<br>
><br>
> Well, the CheckCIF system laughes to my nose (translation of a french <br>
> expression)...<br>
><br>
> Not speaking of trying to build the N-H...A table from such a crazy <br>
> CIF (using the November 2012 Fullprof version).<br>
><br>
> Any similar experience ? Some remedy ?<br>
><br>
> Armel<br>
><br>
> [Non-text portions of this message have been removed]<br>
><br>
> <br>
<br>
------------------------------------<br>
<br>
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<br>
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