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Information card for entry 4109199
Preview
| Coordinates | 4109199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H60 Br2 P4 Re6 S8 |
|---|---|
| Calculated formula | C72 H60 Br2 P4 Re6 S8 |
| SMILES | [P]([Re]1234567[S]8[Re]9%10%11%12%135([P](c5ccccc5)(c5ccccc5)c5ccccc5)[S]5[Re]%14%15%16%17%18%11([P](c%11ccccc%11)(c%11ccccc%11)c%11ccccc%11)[S]%11[Re]%19%20%214%16([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]1[Re]7%13%18%11%21([S]29)([S]%10%15)Br)[S]%14[Re]68%125%17%20([S]3%19)Br)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Cluster Core Controlled Reactions of Substitution of Terminal Bromide Ligands by Triphenylphosphine in Octahedral Rhenium Chalcobromide Complexes |
| Authors of publication | Michael A. Shestopalov; Yuri V. Mironov; Konstantin A. Brylev; Svetlana G. Kozlova; Vladimir E. Fedorov; Hartmut Spies; Hans-Jürgen Pietzsch; Holger Stephan; Gerhard Geipel; Gerd Bernhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3714 - 3721 |
| a | 12.4001 ± 0.0003 Å |
| b | 16.1927 ± 0.0004 Å |
| c | 19.1937 ± 0.0005 Å |
| α | 90° |
| β | 101.78 ± 0.001° |
| γ | 90° |
| Cell volume | 3772.76 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178837 (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 4/10/91. |
4109199.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109199.cif |
| 57954 | 2012-05-23 | cif/ Adding structures of 4109199 via cif-deposit CGI script. |
4109199.cif |
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Users of the data should acknowledge the original authors of the
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