[sdpd] Re: C61Br2 and Y2K

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

armel le bail <arme-... @fluo.univ-lemans.fr> wrote: 
original article:http://www.egroups.com/group/sdpd/?start=125
> In the series of SDPD failures (shame on us, but it is not too late,
> though who knows what will happen after Y2K...):
> 
> ---------------------------------------------------------------------
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> Decembre 31, 1999, in case of the structure of C61Br2 is still not
> determined, the powder data will be released to the public, 
> including the cell parameters (quite good data recorded at ESRF,
> BM01 with FWHM as low as 0.015°2-theta).
> 
> This is the C61Br2 day less 109 !
> N. Dragoe & A. Le Bail

Unfortunately for you, we consider having "solved" that
structure just now. This was done by using ESPOIR on
recent single crystal data, though the powder data give
the "solution" as well. The quotes are meaning that
C60 was located as a sphere with a global scattering
factor, and the Br atoms are statistically distributed
over 2 sites. RF=11% for the 50 first hkl and 7 coordinates
refined (single crystal). RB=7.5% and RP=12.8% for the
powder diffraction data by the Rietveld method.

Care to the Y2K BUG,
Merry Christmas and Happy New Year to all of you.

N. Dragoe & A. Le Bail