How to Treat a Six-fold Twin - Bruker
How to Treat a Six-fold Twin - Bruker
How to Treat a Six-fold Twin - Bruker
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Data CollectionMeasurements were done using Cu radiation. Datacollection with 0.5 degrees images from 10 <strong>to</strong> 30 secondsper image. Detec<strong>to</strong>r distance 50 mm.IntegrationAll six domains were integrated concurrently using SAINT 3 .The cells were not refined <strong>to</strong> avoid refining on peaksaffected by overlap.ResultsThe structure behaves well in unconstrained refinementusing the HKLF5 data. The freely refined batch fac<strong>to</strong>rs foreach domain range from 0.154 <strong>to</strong> 0.191.Refinement results (shelxl-97 4 ):R1=0.0673, 24906 Fo>4sig(Fo)R1=0.0754 for all 29361 datawR2 = 0.2402,Restrained GooF= 1.032 all data = 0.0026Conclusions• Visual representation and interactive <strong>to</strong>ols <strong>to</strong> selectreliable peaks are essential.• Absorption correction and scaling can be successfullyapplied through TWINABS.• Generating idealized classical twin cells by pseudosymmetry operations, provides an excellent descriptionof the spot positions• All operations are possible through the APEX2 graphicaluser interface (version2.2).References1 Sheldrick, G.M. (2002). TWINABS, <strong>Bruker</strong> AXS, Madison.2 Sheldrick, G.M. (2003). CELL_NOW, <strong>Bruker</strong> AXS, Madison.3 <strong>Bruker</strong> (2001). SAINT, <strong>Bruker</strong> AXS, Madison.4 Sheldrick, G.M. (1997). SHELXL-97, Uni. Göttingen.Thanks <strong>to</strong> R. Pietschnig for providing the crystal.AuthorsLeo Straver and Rob Hooft<strong>Bruker</strong> AXS, Oostsingel 209, 2612HL Delft,The NetherlandsFigure 1: Visual representation and selection <strong>to</strong>ols6-<strong>fold</strong> spot 3D lattice view The hk8Lattice overlay"precession" selection <strong>to</strong>olplaneRefinementresult using alldomains<strong>Bruker</strong> AXS Inc.Madison, WI, USAPhone +1 (800) 234-XRAYPhone +1 (608) 276-3000Fax +1 (608) 276-3006info@bruker-axs.comwww.bruker-axs.com<strong>Bruker</strong> AXS GmbHKarlsruhe, GermanyPhone +49 (721) 5 95-28 88Fax +49 (721) 5 95-45 87info@bruker-axs.dewww.bruker-axs.de<strong>Bruker</strong> AXS BVDelft, The NetherlandsPhone +31 (15) 215 2400Fax +31 (15) 215 2599info@bruker-axs.comwww.bruker-axs.comAll configurations and specifications are subject <strong>to</strong> change without notice. Order No. A86-EXS002 © 2007 <strong>Bruker</strong> AXS Inc.Printed in the United States of America. Any trademarks are the property of the respective owners.
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