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RE: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
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<p>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 is there as well. Installing CIFTools can be a little troublesome in a corporate Windows 7 environment (administrator rights, locked default installation directories, etc) but it works<br>
<br>
Brian is not as involved with CIF as he used to be and I don't know if it will ever get updated (it's a while since he was at NIST!). The CIF dictionaries included with CIFTools are quite old ones (the core dictionary especially) and the dictionary indexing routine is slightly broken so you need to rename the tcl file to get it to work with new dictionaries. Whether it will actually use the new dictionaries I haven't got a clue... Brian's the one to ask about that as I haven't poked and prodded it yet. <br>
<br>
With an eye on the future the magnetic CIF format will be rolled out eventually and it would be helpful if whatever tools we have are flexible enough to accommodate it.<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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