Introduction
 Solutions
Conclusion
SDPDRR-3
Structure Determination by Powder Diffractometry Round Robin - 3

Organized by :

A. Le Bail and L.M.D Cranswick
February-April 2008


RESULTS
 
Introduction

The organizers thank a lot the participants, those who downloaded the data (>170) , and those who took time and find courage for sending the answers (9 participants, 12 solution submissions, including 7 solutions during the last days) !


 
Structure Solution

Participants structure proposals to samples 1 and 2 :

(the hyperlinks go to PDF, DOC and CIF files, if any)


 
Sample 1
CaC4H4O6.4H2
Sample 2
La18W10O57
P001
PDF, DOC, CIF
FOX
 
P002
 
PDF, CIF
SUPERFLIP
P003
PDF, DOC, CIF
TOPAS
PDF, DOC, CIF
SUPERFLIP
P004
PDF, CIF
SHELX
 
P005
PDF, DOC, CIF
FOX
PDF, DOC, CIF
FOX
P006
PDF, DOC
FOX
PDF, DOC
FOX
P007
PDF, CIF
EXPO
 
P008
PDF, DOC
ESPOIR
 
P009
PDF, DOC
PSSP

See also the organizers' results. for samples 1 (PDF, DOC) and 2 (PDF, DOC), using the ESPOIR software.


CONCLUSION

Three months for solving at least one of 2 structures by SDPD methodology would have been quite enough if SDPD was a routine job (a rainy week-end would have been sufficient).

Twelve final answers for samples 1 and 2 from 9 participants using 7 different structure solution programs (ESPOIR, EXPO, FOX, PSSP, SHELX, SUPERFLIP, TOPAS), either SDPD experts are too busy or SDPD is still not really routine (requiring more than a week-end, so that the participants may need to take too much on their job time). This will be the main 2008 SDPDRR-3 conclusion, though some experts (especially the software developers) appear to be able to find a solution in a few hours.

The SDPDRR-3 establishes the triumph of direct space molecules/polyhedra/atoms location methods (ESPOIR, EXPO, FOX, PSSP, TOPAS), or of the Direct Methods especially adapted to powder data (EXPO, also able to apply direct space methods) and of the new charge flipping approach (SUPERFLIP, used in 50% of the successful attempts to solve the inorganic structure, FOX being the winner for the remaining 50%), though the old classical "single crystal" approach may still work (Patterson with SHELX from extracted intensities). Owing to the number of data downloads, the return is close to 5%, not very much more than during the SDPDRR-1 in 1998 (the winners were using DASH or the Patterson method) and the SDPDRR-2 in 2002 (the winners were yet also FOX and TOPAS). Considering that close to 200 SDPDs are published now per year, it was clearly an utopy to expect that 1% of them could be solved in 3 months by people extremely busy at solving their own difficult  problems, requiring maybe one week of continuous hard work, if not more. It will not be possible to say if, among the 95% of downloaders who did not sent any solution, some tried other known computer programs like DASH, EAGER, ENDEAVOUR, GEST, OCTOPUS, ORGANA, POWDERSOLVE, SAFE, XLENS (...), but the fact is that nothing was received from participants possibly using them. Finally, it is remarkable that the inorganic compound was claimed to be impossible to solve by many participants.

A paper giving deepest and finest details is planned to be published.

A poster will be presented during the IUCr meeting XXI, Osaka.

A. Le Bail : lebail@univ-lemans.fr
L.M.D. Cranswick : lachlan.cranswick@nrc.gc.ca