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

Armel,
Le 03/12/2012 16:17, Armel Le Bail a écrit :
 >
 > Quite a herculean task to modify a Fullprof CIF to have it correct 
for Acta
 > Crystallographica journals...
Yes it is.

 > Generally I choose another journal because
 > of that problem. Another possibility would be to use another Rietveld
 > software,
 > but...
I would read the Fullprof cif into PLATON, and let PLATON create a new 
cif, which is for sure Acta happy.
Then merge the Fullprof and Platon cifs by taking the 'good' parts out 
of each.

best wishes, Arie
 >
 > 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
 >
 > 



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