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Information card for entry 4101640
Preview
| Coordinates | 4101640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H93 Co N5 O2 P3 Zr |
|---|---|
| Calculated formula | C53 H93 Co N5 O2 P3 Zr |
| SMILES | [Zr]123([Co]([P](N3c3c(cc(cc3C)C)C)(C(C)C)C(C)C)([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)[N]#N)[O]1CCCC1.O(CC)CC |
| Title of publication | Metal-metal multiple bonds in early/late heterobimetallics support unusual trigonal monopyramidal geometries at both Zr and Co. |
| Authors of publication | Greenwood, Bennett P.; Rowe, Gerard T.; Chen, Chun-Hsing; Foxman, Bruce M.; Thomas, Christine M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 1 |
| Pages of publication | 44 - 45 |
| a | 22.3571 ± 0.0005 Å |
| b | 23.4069 ± 0.0005 Å |
| c | 21.3354 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11165 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n 21 a |
| Hall space group symbol | P -2ac -2n |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections | 0.1114 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9614 |
| Diffraction radiation wavelength | 0.71073 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. |
4101640.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101640.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101640.cif |
| 21865 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101640, 4101641, 4101642 via cif-deposit CGI script. |
4101640.cif |
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