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FOCUS
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Incorporation of crystal chemical information into the structure determination process
*now at the Lawrence Berkeley National Laboratory, Berkeley, CA, USA |
A zeolite-specific algorithm (FOCUS) to incorporate the active use of some of the crystal chemical information used in model building into the structure determination process has been developed. Fourier recycling and an exhaustive topology search (all zeolite frameworks can be described as 4-connected 3-dimensional networks or topologies) are combined in an automatic zeolite structure determination procedure. The flowchart for FOCUS:
FOCUS flowchart
The topology that is found most often in the topology search is usually the correct one. This algorithm has now been applied successfully to a number of novel zeolite structures.
| Material | T-atoms | Researcher | Reference | Framework type |
| VPI-9 |
7 |
R. Grosse-Kunstleve |
Micropor. Mater. (1996) 6, 295-309 | VFI |
| YUL-90 | 4 |
A. Meden |
J. Appl. Cryst. (1999) 32, 536-542 | ZON |
| YUL-89 |
3 |
A. Meden |
J. Appl. Cryst. (1999) 32, 536-542 | AWO |
| CIT-5 |
5 |
P. Wagner |
unpublished |
CFI |
| SSZ-44 |
8 |
P. Wagner |
J. Phys. Chem. B. (2006) 103, 8245-8250 | SFF |
| MCM-61 |
3 |
R. Lobo |
Micro .Meso. Mater. (1999) 31, 61-73 |
MSO |
| ICR-1 |
6 |
S. Brenner |
unpublished |
MTF |
| AlPO-53C |
6 |
R. Kirchner |
Micro .Meso. Mater. (2000) 39, 319-332 | dense phase |
| MCM-68 |
8 |
S. Dhingra, D.L. Dorset |
J. Phys. Chem. B (2006) 110, 2045-2050 | MSE |
| MCM-47 | 4 | A. Burton | Chem. Mater. (2000) 12, 2936-2942 | layer silicate |
| SSZ-53 | 8 | A. Burton | Chem. Eur. J. (2003) 9, 5737-5748 | SFH |
| SSZ-58 |
12 |
A. Burton |
J. Am. Chem. Soc. (2003) 125, 1633-1642 | SFG |
| SSZ-60 | 8 | A. Burton | Chem. Comm. (2004) 2618-2619 | SSY |
| SSZ-65 | 4 |
A. Burton |
Chem. Mater. (2007) 19, 5485-5492 |
|
| MCM-70 | 4 | D. Dorset | J. Phys. Chem. B (2005) 109, 13891-13898 | dense phase |
| EMM-3 | 5 | D. Dorset | Chem. Mater. (2006) 18, 1697-1704 | EZT |
| ITQ-27 | 6 | D. Dorset | J. Am. Chem. Soc. (2006) 128, 8862-8867 | IWV |
| EMM-8 |
4 |
D. Dorset |
Acta Cryst. B (2007) 63, 56-62 |
SFO |
| IST-1 | 6 | J.L. Jorda | Micro .Meso. Mater. (2003) 65, 43-57 | PON |
| ITQ-33 | 4 | J.L. Jorda | Nature (2006) 443, 842-845 | |
| TNU-9 | 24 | F. Gramm |
Nature (2006) 444, 79-81 |
TUN |
Supported by the Swiss National Science Foundation.
References:
R.W. Grosse-Kunstleve, L.B. McCusker and Ch. Baerlocher, "Powder Diffraction Data and Crystal Chemical Information Combined in an Automated Structure Determination Procedure for Zeolites", J. Appl. Cryst. (1997) 30, 985-995.
R.W. Grosse-Kunstleve, L.B. McCusker and Ch. Baerlocher, "Zeolite structure determination from powder diffraction data: applications of the FOCUS method", J. Appl. Cryst. (1999) 32, 536-542.
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