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Information card for entry 4305574
Preview
| Coordinates | 4305574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H70 Cl Co Cu2 N16 O12 |
|---|---|
| Calculated formula | C78 H70 Co Cu2 N16 O12 |
| SMILES | [C@]12([C@H]3c4ccc5c(cccc5)[n]4[Cu]456([n]7c([C@@H]([C@@](C[N]6(C1)Cc1cccc[n]51)(C2(O)O)C(=O)OC)[N]34C)ccc1c7cccc1)[N]#C[Co](C#[N][Cu]123[n]4c([C@@H]5[C@@]6(C[N]1(C[C@]([C@H](c1ccc7c(cccc7)n1)[N]35C)(C6(O)O)C(=O)OC)Cc1cccc[n]21)C(=O)OC)ccc1c4cccc1)(C#N)(C#N)(C#N)C#N)C(=O)OC |
| Title of publication | Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable? |
| Authors of publication | Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 8112 - 8125 |
| a | 14.3024 ± 0.0015 Å |
| b | 15.4946 ± 0.0017 Å |
| c | 19.933 ± 0.002 Å |
| α | 95.388 ± 0.002° |
| β | 97.084 ± 0.002° |
| γ | 106.062 ± 0.002° |
| Cell volume | 4174.4 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| 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 |
|---|---|---|---|
| 179093 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/55. |
4305574.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305574.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305574.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305574.cif |
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