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Information card for entry 4106068
Preview
| Coordinates | 4106068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Sc2S@Cs(6)-C82.Ni(OEP).2benzene |
|---|---|
| Formula | C130 H56 N4 Ni S Sc2 |
| Calculated formula | C130 H56 N4 Ni S Sc2 |
| Title of publication | The Shape of the Sc2(μ2-S) Unit Trapped in C82: Crystallographic, Computational, and Electrochemical Studies of the Isomers, Sc2(μ2-S)@Cs(6)-C82 and Sc2(μ2-S)@C3v(8)-C82 |
| Authors of publication | Brandon Q. Mercado; Ning Chen; Antonio Rodríguez-Fortea; Mary A. Mackey; Steven Stevenson; Luis Echegoyen; Josep M. Poblet; Marilyn M. Olmstead; Alan L. Balch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 6752 - 6760 |
| a | 14.942 ± 0.0005 Å |
| b | 19.918 ± 0.0008 Å |
| c | 25.3474 ± 0.0009 Å |
| α | 85.831 ± 0.002° |
| β | 89.63 ± 0.002° |
| γ | 88.845 ± 0.002° |
| Cell volume | 7522.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.2027 |
| Weighted residual factors for all reflections included in the refinement | 0.2202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178806 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/60. |
4106068.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106068.cif |
| 52858 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106068 via cif-deposit CGI script. |
4106068.cif |
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Users of the data should acknowledge the original authors of the
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