Lachlan M. D. Cranswick Slide 1 SDPDRR-II (Structure Determination by Powder Diffractometry Round Robin.

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Presentation transcript:

Lachlan M. D. Cranswick Slide 1 SDPDRR-II (Structure Determination by Powder Diffractometry Round Robin - 2 )  WWW:  Started: Monday 9th September  Part 1 (powder indexing):  Start: Monday 9th September  Finish: Sunday 13th October  8 samples  : Powder indexing and structure solution  : Powder Indexing only  > 100 downloads of the data (samples 1 to 3)

Lachlan M. D. Cranswick Slide 2 SDPDRR-II - Indexing Results  WWW:  6 returns/100 downloads = 6% return rate

Lachlan M. D. Cranswick Slide 3 SDPDRR-II - Sample 1  WWW:  Organisers:  Reduced cell:  P1:  P2:  P3:  Reduced cell:  P4:No solution  P5:  P6:

Lachlan M. D. Cranswick Slide 4 SDPDRR-II - Sample 2  WWW:  Organisers:  Reduced cell:  P1:  P2:  P3:  P4:  P5:  P6:

Lachlan M. D. Cranswick Slide 5 SDPDRR-II - Sample 3  WWW:  Organisers: (vol 6734Å 3 )  P1: (Tet Å 3 )  P2:  P3: (Tet Å 3 )  P4:No Solution  P5:  P6:

Lachlan M. D. Cranswick Slide 6 SDPDRR-II - Sample 3 Tetragonal or Cubic?  2 participants (1 and 3) obtained the same tetragonal cell instead of the correct cubic.  Possibly due to default volume restrictions in the programs used(?)  What happens if you run LePage (via Chekcell) followed by a “parsimony of extra reflections” check on the tetragonal solution

Lachlan M. D. Cranswick Slide 7 SDPDRR-II - Sample 3: Tetragonal: 1 peak unmatched - 46 hkl’s (P42MC et al) to match 25 reflections

Lachlan M. D. Cranswick Slide 8 SDPDRR-II - Sample 3: Tetragonal: Running LePage shows a cubic cell (18.885Å)

Lachlan M. D. Cranswick Slide 9 SDPDRR-II - Sample 3: Visual inspection of cubic cell implies “bad”peak could still be an impurity

Lachlan M. D. Cranswick Slide 10 SDPDRR-II - Sample 3: Cubic: 37 hkl’s to match 25 reflections (I23 et al) (vs 46 hkl’s in tetragonal)

Lachlan M. D. Cranswick Slide 11 SDPDRR-II - Samples 4 to 8  WWW:  Only one response - using the EFLECH/Index software of Joerg Bergmann ( )  S4:none suggested  S5:  S6:none suggested  S7:  S8:  Summary: Powder indexing is not easy and not routine!