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RE: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...

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      <p>Just doing a whole series of CIF files myself. I feel your pain!<br>
<br>
The new TOPAS beta does a better job of creating the CIF output but possibly overdoes it. I've been spending time deleting lines of completely irrelevant bond angles but a huge series of G alerts can be ignored in theory.<br>
<br>
The site symmetry identifiers can be occasionally be useful when relying on generated sites rather than the 'input' atoms for bond lengths/angles. I spent some time getting those right so that CheckCIF didn't moan about ridiculous values, especially for intramolecular H-bonds (which I had to add by hand)<br>
<br>
There are potentially moves afoot to produce a dedicated checkCIF for powder refinements - input/suggestions from the community would be very helpful. A specialized powder CIF editor would make life much easier but might be a step too far for the moment...<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>
<br>
Chair: IUCr Commission for Powder Diffraction<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 Armel Le Bail<br>
Sent: December 3, 2012 10:18 AM<br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><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 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>
[Non-text portions of this message have been removed]<br>
<br>
</p>

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