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Ab Initio Structure Determination of Two Polymorphs of Cyclopentadienylrubidium in a Single Powder Pattern

Title data

Dinnebier, Robert E. ; Olbrich, Falk ; van Smaalen, Sander ; Stephens, Peter W.:
Ab Initio Structure Determination of Two Polymorphs of Cyclopentadienylrubidium in a Single Powder Pattern.
In: Acta Crystallographica Section B. Vol. 53 (1997) Issue 1 . - pp. 153-158.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S0108768196010555

Abstract in another language

The structures of two polymorphic phases of solid RbC5H5 have been solved ab initio by high-resolution powder X-ray diffraction measured in a single powder pattern. The compound crystallizes in space group Pbcm (phase I), Z = 8, with unit-cell parameters a = 9.3396 (1), b = 10.9666 (1), c = 10.5490 (1) Å, and in space group Pnma, Z = 4 (phase II), with unit- cell parameters a = 10.7990 (2), b = 8.6923 (2), c = 5.7061 (2) Å. Both phases show polymeric zigzag chains, so-called bent-polydecker sandwich structures, with an. average Rb-Cpz (Cp-ring-centroid) distance of 2.97 Å. Phase II contains a single chain along the a axis, whereas phase I contains two similar but crystallographically independent chains perpendicular to each other along the b axis and along the c axis, leading to a more complex coordination sphere around the Rb atoms. The chains are bent with Cpz-Rb-Cpz angles ranging from 123.5 to 136.5°.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 15 Jun 2016 09:09
Last Modified: 15 Jun 2016 09:09
URI: https://eref.uni-bayreuth.de/id/eprint/32685