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Information card for entry 4101550
Preview
| Coordinates | 4101550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H54 Cl N16 Ni2 O9 W |
|---|---|
| Calculated formula | C38 H54 Cl N16 Ni2 O9 W |
| SMILES | C(#N)[W](C#N)(C#[N][Ni]123([N]4=C(c5[n]2c(C(C)=[N]3CCC[NH]1CCC4)ccc5)C)[OH2])(C#N)(C#N)(C#N)(C#[N][Ni]123([OH2])[n]4c5C(=[N]3CCC[NH]2CCC[N]1=C(c4ccc5)C)C)C#N.Cl(=O)(=O)(=O)[O-].O.O.O |
| Title of publication | Evidence for increased exchange interactions with 5d compared to 4d metal ions. Experimental and theoretical insights into the ferromagnetic interactions of a series of trinuclear [{M(CN)8}3-/NiII] compounds (M = MoV or WV). |
| Authors of publication | Visinescu, Diana; Desplanches, Cédric; Imaz, Inhar; Bahers, Vincent; Pradhan, Rabindranath; Villamena, Frederick A; Guionneau, Philippe; Sutter, Jean-Pascal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 31 |
| Pages of publication | 10202 - 10212 |
| a | 10.668 ± 0.001 Å |
| b | 12.301 ± 0.001 Å |
| c | 39.293 ± 0.004 Å |
| α | 90° |
| β | 95.53 ± 0.03° |
| γ | 90° |
| Cell volume | 5132.2 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0823 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.209 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4101550.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101550.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101550.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101550.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101550.cif |
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