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Re: [sdpd] Publishing a SDPD in Acta E from a Fullprof CIF...
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<p><br>
>I would read the Fullprof cif into PLATON, and let PLATON create a new<br>
>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>
>Then merge the Fullprof and Platon cifs by taking the 'good' parts out<br>
>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 "to do" things for the FULLPROF developers. <br>
<br>
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