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



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      <p><br>
&gt;I would read the Fullprof cif into PLATON, and let PLATON create a new<br>
&gt;cif, which is for sure Acta happy.<br>
<br>
Thanks a lot !<br>
<br>
This is the right thing to do. I should have think to it myself...<br>
<br>
PLATON may create complete tables for supplementary material (file .sup)<br>
and can rebuild a more correct CIF (file .acc) after a few appropriate clicks.<br>
<br>
&gt;Then merge the Fullprof and Platon cifs by taking the 'good' parts out<br>
 &gt;of each.<br>
<br>
I am doing it...<br>
<br>
Thanks again.<br>
<br>
Armel<br>
<br>
PS : Thanks to A. L. Spek !<br>
<br>
The PLATON rebuilt geom_angle table :<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_2<br>
_geom_angle_site_symmetry_3<br>
_geom_angle_publ_flag<br>
  O1      Co1     O2          67.9(3)             .       .       . <br>
         yes<br>
  O1      Co1     N1          88.3(4)             .       .       . <br>
         yes<br>
  O1      Co1     N2          94.5(4)             .       .       . <br>
         yes<br>
  O1      Co1     N3         164.4(4)             .       .       . <br>
         yes<br>
  O1      Co1     N4          90.4(4)             .       .       . <br>
         yes<br>
  O2      Co1     N1          90.6(4)             .       .       . <br>
         yes<br>
  O2      Co1     N2         162.1(4)             .       .       . <br>
         yes<br>
  O2      Co1     N3          96.8(4)             .       .       . <br>
         yes<br>
  O2      Co1     N4          86.0(4)             .       .       . <br>
         yes<br>
  N1      Co1     N2          92.0(3)             .       .       . <br>
         yes<br>
  N1      Co1     N3          88.8(3)             .       .       . <br>
         yes<br>
  N1      Co1     N4         176.6(4)             .       .       . <br>
         yes<br>
  N2      Co1     N3         101.0(4)             .       .       . <br>
         yes<br>
  N2      Co1     N4          91.2(3)             .       .       . <br>
         yes<br>
  N3      Co1     N4          91.6(3)             .       .       . <br>
         yes<br>
<br>
The complete geom_hbond correct table :<br>
<br>
loop_<br>
_geom_hbond_atom_site_label_D<br>
_geom_hbond_atom_site_label_H<br>
_geom_hbond_atom_site_label_A<br>
_geom_hbond_distance_DH<br>
_geom_hbond_distance_HA<br>
_geom_hbond_distance_DA<br>
_geom_hbond_angle_DHA<br>
_geom_hbond_site_symmetry_A<br>
_geom_hbond_publ_flag<br>
#<br>
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)<br>
#<br>
N1      H1      O4       0.952(10)  2.476(15)  3.392(16)  161.3(11)   1_565 yes<br>
N1      H2      O4       0.949(14)  2.481(16)  3.218(13)  134.5(11)   2_655 yes<br>
N1      H3      O5       0.954(12)  2.384(19)  2.900(16)  113.6(11)     .   yes<br>
N2      H4      O6       0.962(13)  2.479(17)  2.942(16)  109.4(10)   2_655 yes<br>
N2      H4      O3       0.962(13)  2.400(15)  3.261(13)  148.8(12)   3_666 yes<br>
N2      H5      O3       0.962(11)  2.190(15)  3.021(12)  144.0(12)   1_545 yes<br>
N2      H6      O4       0.962(10)  2.511(16)  3.331(13)  143.1(11)   2_655 yes<br>
N2      H6      O6       0.962(10)  2.558(19)  2.942(16)   104.0(9)   2_655 yes<br>
N3      H7      O3       0.957(13)  2.448(15)  3.278(13)  145.0(11)   1_545 yes<br>
N3      H8      O6       0.963(13)  2.151(17)  2.762(16)  120.0(12)   2_755 yes<br>
N3      H8      O2       0.963(13)  2.496(17)  3.184(12)  128.3(10)   3_766 yes<br>
N3      H9      O5       0.969(10)  2.102(14)  3.047(14)  164.4(13)     .   yes<br>
N4      H10     O3       0.946(10)  2.180(11)  3.069(12)  156.1(12)   1_545 yes<br>
N4      H11     O1       0.948(13)  1.993(12)  2.911(10)  162.5(12)   3_666 yes<br>
N4      H12     O2       0.955(13)  2.231(11)  3.059(10)  144.5(11)   3_766 yes<br>
<br>
Etc...<br>
<br>
Some &quot;to do&quot; things for the FULLPROF developers. <br>
<br>
</p>

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