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Information card for entry 4077646
Preview
| Coordinates | 4077646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H91 Li3 N4 O6 Sm |
|---|---|
| Calculated formula | C62 H91 Li3 N4 O6 Sm |
| SMILES | [Sm]123456789%10%11([N]%12%13[Li]%14%15%16%17([O]%18([Li][N]%193[C]39=[CH]%10[CH]%11=[C]8%19C8(c9n2c(C2([C]%107[N]1([C]4(C1([C]%12%15=[CH]%14[CH]%16=[C]%13%17C43CCCCC4)CCCCC1)=[CH]5[CH]6=%10)[Li]%18[O]1CCCC1)CCCCC2)cc9)CCCCC8)C=C)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1 |
| Title of publication | Dinitrogen Labile Coordination versus Four-Electron Reduction, THF Cleavage, and Fragmentation Promoted by a (calix-tetrapyrrole)Sm(II) Complex |
| Authors of publication | Guan, Jingwen; Dubé, Tiffany; Gambarotta, Sandro; Yap, Glenn P. A. |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 4820 - 4827 |
| a | 21.744 ± 0.004 Å |
| b | 14.088 ± 0.002 Å |
| c | 19.271 ± 0.003 Å |
| α | 90° |
| β | 91.715 ± 0.003° |
| γ | 90° |
| Cell volume | 5900.6 ± 1.7 Å3 |
| Cell temperature | 238 ± 2 K |
| Ambient diffraction temperature | 238 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178665 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76. |
4077646.cif |
| 132292 | 2015-02-22 | cif/4/07/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4077644, 4077645, 4077646, 4077647, 4077648. |
4077646.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077646.cif |
| 54653 | 2012-04-28 | cif/ Adding structures of 4077644, 4077645, 4077646, 4077647, 4077648 via cif-deposit CGI script. |
4077646.cif |
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Users of the data should acknowledge the original authors of the
structural data.