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Information card for entry 4102165
Preview
| Coordinates | 4102165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H80 Mn6 N4 O19 Se6 |
|---|---|
| Calculated formula | C50 H80 Mn6 N4 O19 Se6 |
| SMILES | C(#[O])[Mn]123(C#[O])(C#[O])C(=O)[Mn]451(C#[O])(C#[O])[Se]2[Mn](C#[O])(C#[O])(C#[O])([Se]34)[Se]5O[Se]1[Mn]2(C#[O])(C#[O])(C#[O])[Se]3[Mn]45(C#[O])(C#[O])(C#[O])C(=O)[Mn]134(C#[O])(C#[O])[Se]25.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC |
| Title of publication | Selective Insertion of Oxygen and Selenium into an Electron-Precise Paramagnetic Selenium-Manganese Carbonyl Cluster [Se6Mn6(CO)18]4- |
| Authors of publication | Minghuey Shieh; Chia-Hua Ho; Wen-Shyan Sheu; Horng-Wen Chen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 4032 - 4033 |
| a | 11.7889 ± 0.0003 Å |
| b | 17.6115 ± 0.0004 Å |
| c | 17.7074 ± 0.0004 Å |
| α | 89.438 ± 0.001° |
| β | 88.132 ± 0.001° |
| γ | 72.987 ± 0.001° |
| Cell volume | 3513.66 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178767 (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 4/10/21. |
4102165.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102165.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102165.cif |
| 25016 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4102165 via cif-deposit CGI script. |
4102165.cif |
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