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Individual Student Project Assessment
2000/2001 School of Crystallography, Birkbeck College, University of London |
| Category | Mark | Comments |
|---|---|---|
| Overall Presentation |
7.5 | GIF width and height parameters set to wrong values. You should not use these parameters to scale the picture (they will do so, but with very poor results). You should make more use of italics for variables (as the course material). Back links from figures would be useful. Nice use of colour in tables. |
| HTML | 9 | One bad link: typo in filename results in link to wrong figure. |
| Results A | 14 | Successful refinement spoilt by poor table. In particular, you should use appropriate number of decimal places, and not give an esd value of 0 for fixed values. Also for the fixed values (e.g. 90°), do not add lots of trailing zeros. Coordinate fixed fractional values are better given as fractions, e.g. 3/4 instead of 0.7500. The negative B value may be due to poor background parameters? |
| Results B (P 1 21/n 1) |
16 | Similar comments as for A above. Normally you should not try refining the occupancy N without good reason, e.g. if you really doubt the value. If you thought the sample contained impurity cations, you might refine the lead value. However, you know from the success of the room temperature refinement that the substance is pure. |
| Results B (P 21/b 1 1) |
14.5 | Correctly transformed OK, but your comments after the table are quite wrong. The two possible monoclinic distortions are quite different: from orthorhombic to monoclinic with distortion of either the b angle (correct) or the a angle (incorrect). The symmetry axes and planes that remain are quite different when referred to the unit-cell axes: it is just by chance that both distortions have the same combination of space-group symmetry elements, and hence the same space group number. |
| CIF | 6 | Some errors here including a loop that should not be there. The file should be a plain text file (.TXT). You should not give esds on unrefined parameters, and some molecular geometry parameters would enhance the file. |
| Discussion & Final Conclusions |
7 | Overall conclusions disappointing concerning the two different possibilities for lower the symmetry to monoclinic, though overall final comments are OK. |
| © Copyright 1997-2001. Birkbeck College, University of London. | Author(s) Jeremy Karl Cockcroft |