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Information card for entry 4305573
Preview
| Coordinates | 4305573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H64 Cl Cu2 Fe N16 O17 |
|---|---|
| Calculated formula | C62 H64 Cl Cu2 Fe N16 O17 |
| SMILES | [C@]12(C[N]34C[C@@]([C@H]5c6cccc[n]6[Cu]64([N]#C[Fe](C#N)(C#N)(C#N)(C#N)C#[N][Cu]789%10[n]4c([C@H]%11[C@]%12(C[N]%10(C[C@@]([C@@H](c%10cccc[n]7%10)[N]8%11C)(C%12(O)O)C(=O)OC)Cc7cccc[n]97)C(=O)OC)cccc4)([n]4c([C@@H]1[N]56C)cccc4)[n]1c(C3)cccc1)(C2(O)O)C(=O)OC)C(=O)OC.Cl(=O)(=O)(=O)[O-].O |
| 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 | 11.09 ± 0.003 Å |
| b | 17.919 ± 0.003 Å |
| c | 19.3874 ± 0.0018 Å |
| α | 75.231 ± 0.019° |
| β | 78.89 ± 0.019° |
| γ | 84.154 ± 0.014° |
| Cell volume | 3649.9 ± 1.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| 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. |
4305573.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305573.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305573.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305573.cif |
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