[sdpd] UPPW-1 results - UPPW-2 problem

[Armel Le Bail <alb...@cristal.org>]

Hello,

>in the following my proposal for the unindexed pattern UPPW-1:
>
>primitive, monoclinic
>
>a = 13.79803
>b =  8.49809
>c = 10.59697
>beta = 98.1272
>V = 1230.09

Thanks Simona, but the solution was expected to be sent at
  uppw...@cristal.org , not directly at the SDPD mailing list ;-).
Your anonymity is not preserved.

No problem since the UPPW challenge is a "game for science",
let us have fun ;-). But this obviously closes prematurely the UPPW-1.

All solutions are gathered at :
                http://www.cristal.org/uppw/uppw1.html
The probability is quite high that Simona's result is the correct one.
See all hyperlinks inside of the above file. You will find texts from
those not wanting to be anonymous, as well as supplementary
files. Robin Shirley proposes detailed results with many of the
different programs gathered inside of the CRYSFIRE suite.

I love the TOPAS graph showing all GoFs as a function of the
cell volumes. Maybe a test of similarity could reduce the high
number of close cells ? McMaille may also generates large quantities
of similar cells, they are gathered in one, giving the number of
times they are found (O.K., McMaille is not optimized for many
things as well...).

Some software lacking in the competition : X-Cell, Index, Autox, etc.
Authors of indexing software not being subscribers of the SDPD
Mailing list ? What a pity ;-).

And now the UPPW-2 problem, you will see that you will
soon become addict with UPPWs... Please, no answer
directly to the SDPD list (only to uppw...@cristal.org).


UPPW - 2 :

ICDD 48-2476
C15H13NO3
4-Methoxy-4'-nitrostilbene
Radiation: CuKalpha1 : 1.540598 A
Filter : mono
diffractometer
Ref. : Jin Z., Central Laboratory, Suzhou Univ.,
People's Republic of China,
ICDD Grant-in-Aid, (1997)
no mention of the use of an internal standard

Not found in the Cambridge Structural Database.

d(A)   Intensity
14.5557 53
10.5890 32
9.0676   1
8.1514  11
7.2859  11
6.3494  13
5.7157  32
5.2968 100
5.1666  23
4.8571  23
4.6167   9
4.5322   3
4.2395  16
4.0745   9
3.8002   6
3.6411   1
3.5397  10
3.3357   8
3.1372   7
3.0457   2
3.0196   1
2.9099   3
2.8915   4
2.8351   1
2.7894   1
2.7297   2
2.7096   1
2.6898   1
2.6556   2
2.6451  <1
2.5806  <1
2.5537  <1
2.4977  <1
2.4412   4
2.4255   4
2.4027   1
2.3619   1
2.3082   1
2.2642   1
2.2218   1
2.1995   1
2.1572   1
2.1157   2
2.0766   3
2.0583   1
2.0023   2
1.7144   1
1.1922   1
1.1767   1

No obligation to use all these d values, of
course.

Best wishes !
Results in one week, in principle.

Armel

PS - Have I said that these UPPWs could serve as a basis
to write a text about indexing ? Yes, why not. Software authors
are invited to participate.




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