Acta Crystallographica Section B

Structural Science

Volume 58, Part 3 Number 2 (June 2002)

Acta Cryst. (2002). B58, 477-481 [doi:10.1107/S0108768102001039]

Refinement of obverse/reverse twins

R. Herbst-Irmer and G. M. Sheldrick

Abstract: Two examples of structures of obverse/reverse twins are presented. Example (1) is the structure of 2,2,4,4,6,6-hexa-tert-butylcyclotrisiloxane. It crystallizes in R $\overline 3$ c. Example (2) is the structure of [{Li(Me₃Si)₃CAlF₃(thf)}₃LiF(thf)], tris[lithiuim tetrahydrofuran (trimethylsilyl)methyltrifluoroaluminate]lithium fluoride tetrahydrofuran. It crystallizes in R3. Additional to the obverse/reverse twinning this structure shows merohedral twinning. It will be shown how these two structures can be refined with the SHELXL program.

Online 29 May 2002


	Structure factor file (CIF format) (710.1 kbytes) Raw intensity data: hkl Fsquared obs u(Fsquared obs) before any averaging or structuring for treatment as a twin for structure (1)

	Structure factor file (CIF format) (2028.7 kbytes) Raw intensity data: hkl Fsquared obs u(Fsquared obs) before any averaging or structuring for treatment as a twin for structure (2) data set 1

	Structure factor file (CIF format) (208.8 kbytes) Raw intensity data: hkl Fsquared obs u(Fsquared obs) before any averaging or structuring for treatment as a twin for structure (2) data set 2

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