Bernal, Ivan and Vogt, Heinz (1995) Conglomerate crystallization in organometallic compounds .5. The crystal and molecular structure of C5H4-CH2-CH2-C=O-FE(CO)(2). JOURNAL OF ORGANOMETALLIC CHEMISTRY, 502 (1-2). pp. 103-108. ISSN 0022-328X, 1872-8561
Full text not available from this repository.Abstract
The compound crystallizes in the enantiomorphic space group P2(1)2(1)2(1) With cell constants of a=6.883(2), b=11.123(2) and c=11.941(2) Angstrom, V=914.21 Angstrom(3) and d(calc; z=4 mol (unit cell)(-1))= 1.765 g cm(-3). Data were collected over the range of 4 degrees less than or equal to 2 theta less than or equal to 50 degrees, corrected for Lorentz-polarization and absorption effects, which produced a total of 2312 reflections; of these, 1314 were unique and had intensities above background (e.g. I greater than or equal to 3 sigma(I)) and were used in the solution and refinement of the structure. The structure was solved by Patterson methods and the phasing from the heavy atom produced all the other non-hydrogen atoms in a difference map. The Cp ring was refined as a rigid body and the hydrogen atoms were added at idealized positions (C-H, 0.95 Angstrom). Refinement converged and the correct enantiomorph was selected by testing suitable Bijvoet pairs. The final refinement of the structure, using the correct enantiomorph gave discrepancy indices of R(F)=0.0288 and R(W)(F)=0.0250. The novelty of this study is the fact that the molecule is chiral owing, exclusively, to the non-planarity of the ring fragment defined by the (C5H4-CH2-C(=O)-Fe portion of the molecule, of which the C-C(H-2)-C(=O)-Fe is helical. For the sample used in this study, the torsional angle of this fragment (C(1)-C(10)-C(9)-C(8)) is delta(+38.9 degrees).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | METAL; IRON; X-RAY STRUCTURE; CONGLOMERATE CRYSTALLIZATION |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Jan 2024 10:06 |
| Last Modified: | 02 Jan 2024 10:06 |
| URI: | https://pred.uni-regensburg.de/id/eprint/52257 |
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