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Information card for entry 4305571
Preview
| Coordinates | 4305571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H62 Cr Mn2 N16 O12 |
|---|---|
| Calculated formula | C62 H62 Cr Mn2 N16 O12 |
| SMILES | [C@@]12(C[N]34C[C@]([C@H]5[N]6([C@@H]1c1[n](cccc1)[Mn]46([n]1c5cccc1)([n]1c(C3)cccc1)[N]#C[Cr](C#[N][Mn]1345[n]6c([C@H]7[C@]8(C[N]5(C[C@@]([C@H]([N]37C)c3[n]1cccc3)(C8(O)O)C(=O)OC)Cc1[n]4cccc1)C(=O)OC)cccc6)(C#N)(C#N)(C#N)C#N)C)(C2(O)O)C(=O)OC)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 | 11.2504 ± 0.0015 Å |
| b | 12.6356 ± 0.0018 Å |
| c | 13.869 ± 0.0019 Å |
| α | 80.35 ± 0.003° |
| β | 73.884 ± 0.003° |
| γ | 66.791 ± 0.003° |
| Cell volume | 1737 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
4305571.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305571.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305571.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305571.cif |
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