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Re: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
Le 03/12/2012 17:58, Whitfield, Pamela a écrit :
>
> A specialized powder CIF editor would make life much easier but
> might be a step too far for the moment...
>
There is since long CIFEDIT by Brian Toby 'with special emphasis for
powder data cifs':
<http://www.ncnr.nist.gov/programs/crystallography/software/cif/cifedit.html>
but not many people seem to know it. Somebody has experience with it?
Arie
> 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 <mailto:pamela.whitfield%40nrc.gc.ca>
>
> Chair: IUCr Commission for Powder Diffraction
>
> -----Original Message-----
> From: sdpd...@yahoogroups.com <mailto:sdpd%40yahoogroups.com>
> [mailto:sdpd...@yahoogroups.com <mailto:sdpd%40yahoogroups.com>] On Behalf
> Of Armel Le Bail
> Sent: December 3, 2012 10:18 AM
> To: sdpd...@yahoogroups.com <mailto:sdpd%40yahoogroups.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]
>
>
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