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Re: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
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 needed for CheckCIF. Quality of powder refinement in Jana improved
dramatically over the years plus excellent CIF output made Jana to be
my favorite program for refinement.
Andrey.
--
Andrey A. Yakovenko, M.S.
Ph.D. Candidate, Dr.Zhou group
Chemistry Department
Texas A&M University
College Station, TX, 77843, USA
e-mail:ayakovenko...@chem.tamu.edu
phone:(575)6132954
On Mon, Dec 3, 2012 at 10:58 AM, Whitfield, Pamela <
pamela.whitfield...@nrc-cnrc.gc.ca> wrote:
> **
>
>
> 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 been spending time deleting lines of completely
> irrelevant bond angles but a huge series of G alerts can be ignored in
> theory.
>
> 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)
>
> 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...
>
> Pam
>
> Dr Pamela Whitfield CChem MRSC
> Building M12,
> National Research Council Canada,
> 1200 Montreal Road,
> Ottawa ON K1A 0R6
> CANADA
> Tel: (613) 998 8462 Fax: (613) 991 2384
> Email: pamela.whitfield...@nrc.gc.ca
>
> Chair: IUCr Commission for Powder Diffraction
>
>
> -----Original Message-----
> From: sdpd...@yahoogroups.com [mailto:sdpd...@yahoogroups.com] On Behalf Of
> Armel Le Bail
> Sent: December 3, 2012 10:18 AM
> To: sdpd...@yahoogroups.com
> Subject: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
>
> Hi,
>
> Quite a herculean task to modify a Fullprof CIF to have it correct for Acta
> Crystallographica journals... Generally I choose another journal because
> of that problem. Another possibility would be to use another Rietveld
> software,
> but...
>
> Just an example among others with a CoN4O2 octahedra, where all atoms are
> at coordinates such as the polyhedron is OK around Co.
>
> Fullprof output of the angles :
>
> loop_
> _geom_angle_atom_site_label_1
> _geom_angle_atom_site_label_2
> _geom_angle_atom_site_label_3
> _geom_angle
> _geom_angle_site_symmetry_1
> _geom_angle_site_symmetry_3
> _geom_angle_publ_flag
> N1 Co1 N2 92.0(6) . 2_555 ?
> N1 Co1 N3 88.8(6) . 3_555 ?
> N1 Co1 N4 176.6(7) . 4_555 ?
> N1 Co1 C1 89.9(8) . 5_555 ?
> N1 Co1 O1 88.3(6) . 6_555 ?
> N1 Co1 O2 90.6(6) . 7_555 ?
> N2 Co1 N3 101.0(6) 2_555 3_555 ?
> N2 Co1 N4 91.2(5) 2_555 4_555 ?
> N2 Co1 O1 94.5(6) 2_555 6_555 ?
> N2 Co1 O2 162.1(7) 2_555 7_555 ?
> N3 Co1 N4 91.6(6) 3_555 4_555 ?
> N3 Co1 O1 164.4(8) 3_555 6_555 ?
> N3 Co1 O2 96.8(6) 3_555 7_555 ?
> N4 Co1 O1 90.4(6) 4_555 6_555 ?
> N4 Co1 O2 86.0(6) 4_555 7_555 ?
> O1 Co1 O2 67.9(5) 6_555 7_555 ?
> Etc
>
> Of course, all _geom_angle_site_symmetry_1 and _3 values
> shoud be dots, like provided with the same coordinates by SHELX :
> N1 Co1 N2 92.0(6) . . ?
> N1 Co1 N3 88.8(6) . . ?
> N1 Co1 N4 176.6(7) . . ?
> N1 Co1 C1 89.9(8) . . ?
> N1 Co1 O1 88.3(6) . . ?
> N1 Co1 O2 90.6(6) . . ?
> N2 Co1 N3 101.0(6) . . ?
> Etc
>
> Well, the CheckCIF system laughes to my nose (translation of a french
> expression)...
>
> Not speaking of trying to build the N-H...A table from such a crazy CIF
> (using the November 2012 Fullprof version).
>
> Any similar experience ? Some remedy ?
>
> Armel
>
> [Non-text portions of this message have been removed]
>
>
>
[Non-text portions of this message have been removed]
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