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[sdpd] Re: Publishing a SDPD in Acta E from a Fullprof CIF...
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- Subject: [sdpd] Re: Publishing a SDPD in Acta E from a Fullprof CIF...
- From: "L_Solovyov" <l_solovyov...@yahoo.com>
- Date: Tue, 04 Dec 2012 05:27:27 -0000
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<p>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 estimated uncertainties.<br>
<br>
*******************************************************<br>
Leonid A. Solovyov<br>
Institute of Chemistry and Chemical Technology<br>
660049, K. Marx 42, Krasnoyarsk, Russia<br>
<a href="http://sites.google.com/site/solovyovleonid";>http://sites.google.com/site/solovyovleonid</a><br>
*******************************************************<br>
<br>
--- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>, Armel Le Bail <armel.le_bail...@...> wrote:<br>
><br>
> Hi,<br>
> <br>
> Quite a herculean task to modify a Fullprof CIF to have it correct for Acta<br>
> Crystallographica journals... Generally I choose another journal because<br>
> of that problem. Another possibility would be to use another Rietveld <br>
> software,<br>
> but...<br>
> <br>
> Just an example among others with a CoN4O2 octahedra, where all atoms are<br>
> 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<br>
> shoud be 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 CIF<br>
> (using the November 2012 Fullprof version).<br>
> <br>
> Any similar experience ? Some remedy ?<br>
> <br>
> Armel<br>
><br>
<br>
</p>
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