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Information card for entry 4311313
Preview
| Coordinates | 4311313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H45 Fe3 Se2 |
|---|---|
| Calculated formula | C30 H45 Fe3 Se2 |
| SMILES | [Fe]1234567([Fe]89%10%11%12%13([Fe]%14%15%16%171([Se]28)([Se]39)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C |
| Title of publication | Syntheses of the 47 Electron Clusters [(Cp*Fe)3(μ3-X)2] (X = S, Se) and the First Fe/Sn/Se Heterocubane Cluster [(Cp*Fe)3(SnCl3)(μ3-Se)4].DME by the Use of Chalcogenostannate Salts |
| Authors of publication | Christian Zimmermann; Christopher E. Anson; Amanda L. Eckermann; Markus Wunder; Gerda Fischer; Ilka Keilhauer; Erik Herrling; Bernd Pilawa; Oliver Hampe; Florian Weigend; Stefanie Dehnen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4595 - 4603 |
| a | 10.8202 ± 0.0005 Å |
| b | 18.0569 ± 0.0009 Å |
| c | 16.19 ± 0.0008 Å |
| α | 90° |
| β | 107.524 ± 0.001° |
| γ | 90° |
| Cell volume | 3016.4 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194045 (current) | 2017-03-07 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5041). The correction was mainly focused on removing misspelt versions of the '_publ_author_name' and '_publ_author_address' data items. |
4311313.cif |
| 179152 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13. |
4311313.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311313.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311313.cif |
| 2808 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311313 via cif-deposit CGI script. |
4311313.cif |
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Users of the data should acknowledge the original authors of the
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