Incorporation of crystal chemical information into the structure determination process

Ralf Grosse-Kunstleve*, Lynne B. McCusker and Christian Baerlocher

*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
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
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
ICR-1 6
S. Brenner
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
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

Supported by the Swiss National Science Foundation.


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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