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Information card for entry 2236540
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| Coordinates | 2236540.cif |
|---|---|
| Structure factors | 2236540.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-sulfido-bis{[<i>rac</i>-1,2-bis(η^5^-4,5,6,7-tetrahydroinden-1- yl)ethane]zirconium(IV)} toluene monosolvate |
|---|---|
| Formula | C47 H56 S2 Zr2 |
| Calculated formula | C47 H56 S2 Zr2 |
| Title of publication | Di-μ-sulfido-bis{[<i>rac</i>-1,2-bis(η^5^-4,5,6,7-tetrahydroinden-1-yl)ethane]zirconium(IV)} toluene monosolvate |
| Authors of publication | Haehnel, Martin; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1425 |
| a | 12.6436 ± 0.0003 Å |
| b | 20.9735 ± 0.0004 Å |
| c | 14.8855 ± 0.0003 Å |
| α | 90° |
| β | 105.092 ± 0.002° |
| γ | 90° |
| Cell volume | 3811.2 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236540.cif 2236540.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236540.cif 2236540.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236540.cif 2236540.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236540.cif 2236540.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236540.cif 2236540.hkl |
| 70117 | 2012-12-21 | cif/ Adding structures of 2236540 via cif-deposit CGI script. |
2236540.cif |
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Users of the data should acknowledge the original authors of the
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