Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0)
The crystal structure of the title compound, [Fe(C4H6)(CO)3], was previously reported by Mills & Robinson [Acta Cryst. (1963), 16, 758–761]. The compound crystallizes in the centrosymmetric space goup Pnma with the complex located on a mirror plane. The redetermination of t...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2010-11-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536810039218 |
| _version_ | 1818791677305815040 |
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| author | Guido J. Reiss |
| author_facet | Guido J. Reiss |
| author_sort | Guido J. Reiss |
| collection | DOAJ |
| description | The crystal structure of the title compound, [Fe(C4H6)(CO)3], was previously reported by Mills & Robinson [Acta Cryst. (1963), 16, 758–761]. The compound crystallizes in the centrosymmetric space goup Pnma with the complex located on a mirror plane. The redetermination of this structure at 100 K yielded almost equilibrated C—C bond lengths within the butadiene ligand according to a metal-to-ligand bonding–back-bonding mechanism. The C—C bond lengths presented herein are significantly shorter than those reported earlier. The H-atom positions that have not been reported so far were located by difference Fourier maps. The positional parameters of all H atoms and individual Uiso values were refined freely. |
| first_indexed | 2024-12-18T15:15:09Z |
| format | Article |
| id | doaj.art-52979c4db4fd4496af53782e345d7f35 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-18T15:15:09Z |
| publishDate | 2010-11-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-52979c4db4fd4496af53782e345d7f352022-12-21T21:03:33ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682010-11-016611m1369m136910.1107/S1600536810039218Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0)Guido J. ReissThe crystal structure of the title compound, [Fe(C4H6)(CO)3], was previously reported by Mills & Robinson [Acta Cryst. (1963), 16, 758–761]. The compound crystallizes in the centrosymmetric space goup Pnma with the complex located on a mirror plane. The redetermination of this structure at 100 K yielded almost equilibrated C—C bond lengths within the butadiene ligand according to a metal-to-ligand bonding–back-bonding mechanism. The C—C bond lengths presented herein are significantly shorter than those reported earlier. The H-atom positions that have not been reported so far were located by difference Fourier maps. The positional parameters of all H atoms and individual Uiso values were refined freely.http://scripts.iucr.org/cgi-bin/paper?S1600536810039218 |
| spellingShingle | Guido J. Reiss Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) Acta Crystallographica Section E |
| title | Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) |
| title_full | Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) |
| title_fullStr | Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) |
| title_full_unstemmed | Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) |
| title_short | Redetermination of (η4-s-cis-1,3-butadiene)tricarbonyliron(0) |
| title_sort | redetermination of amp 951 4 s cis 1 3 butadiene tricarbonyliron 0 |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536810039218 |
| work_keys_str_mv | AT guidojreiss redeterminationofamp9514scis13butadienetricarbonyliron0 |