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Information card for entry 4063549
Preview
| Coordinates | 4063549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H64 Cr2 N2 O8 S4 Ta2 |
|---|---|
| Calculated formula | C62 H64 Cr2 N2 O8 S4 Ta2 |
| SMILES | [c]12([c]3([c]4(C)[c]5([Ta]6134([c]25C)([N]#[N][Ta]12345([c]7([c]1([c]4([c]5([c]27C)C)C)C)C)[S](c1ccc(cc1)C)[Cr]([S]3c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])[S](c1ccc(cc1)C)[Cr]([S]6c1ccc(cc1)C)(C#[O])(C#[O])(C#[O])C#[O])C)C)C.c1ccccc1 |
| Title of publication | Sulfur-Bridged Ta‒M (M = Mo, Cr) Multinuclear Complexes Bearing a Four-Electron-Reduced Dinitrogen Ligand |
| Authors of publication | Takada, Ryoichi; Hirotsu, Masakazu; Nishioka, Takanori; Hashimoto, Hideki; Kinoshita, Isamu |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 16 |
| Pages of publication | 4232 |
| a | 12.0474 ± 0.001 Å |
| b | 12.0476 ± 0.001 Å |
| c | 13.151 ± 0.0011 Å |
| α | 112.933 ± 0.001° |
| β | 110.058 ± 0.0007° |
| γ | 101.545 ± 0.0013° |
| Cell volume | 1523.4 ± 0.2 Å3 |
| Cell temperature | 193.1 K |
| Ambient diffraction temperature | 193.1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4063549.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063549.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063549.cif |
| 24969 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4063547, 4063548, 4063549, 4063550 via cif-deposit CGI script. |
4063549.cif |
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Users of the data should acknowledge the original authors of the
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