SDPD Round Robin - Last announce

Armel Le Bail armel at fluo.univ-lemans.fr
Mon Jun 22 04:55:29 EST 1998


The "Structure Determination by Powder Diffractometry
Round Robin" deadline is the next week (06/30/98). This
time is still sufficient for solving the structures of :

Sample 1 -  [Co(NH3)5CO3]NO3.H2O  (guessing the shape
                             of structure fragments is possible)
                  Crystal system: monoclinic
                  Cell : a = 7.673A, b = 9.628 A, c = 7.077 A,
                  beta = 106.28°
                  Space groups : P21/m or P21

Sample 2 -  C22H24N2O8.HCl  (the molecular formula can
                             be found easily)
                  Crystal system: orthorhombic
                  Cell : a = 10.981 A, b = 12.853 A, c = 15.733 A,
                  Space group : P212121

Powder data (synchrotron and conventional X-rays) are available
at :        http://fluo.univ-lemans.fr:8001/SDPDRR/

As soon as 1st July, the organizer's results for
the 2 samples will be made available on this
Web site. Of course they should not be
considered as the "best" results. They will help
you to wait for the Round Robin conclusions (if
any). Participants will receive a .cif file
containing the SHELX output of a refinement on
sample 2 single crystal data (from a 20x20x10
microns microcrystal selected in the SDPDRR
powder sample, two weeks ago).

Being a powder diffraction specialist is not absolutely
necessary. Solution by prediction from semi-empirical
or first principle methods are welcome.

Best wishes,

Armel Le Bail     (E-mail: armel at fluo.univ-lemans.fr)
Lachlan Cranswick (E-mail: l.cranswick at dl.ac.uk)






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