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Information card for entry 7017198
Preview
| Coordinates | 7017198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C73 H122 Mn8 N12 Na2 O39 |
|---|---|
| Calculated formula | C66 H102 Mn8 N12 Na2 O32 |
| SMILES | c12ccccc1C(=O)[O]([Na]134[OH]C)[Mn]567(O2)[N]2(CCO)CC[O]5[Mn]589%10%11[N]%12(=N#N)[Mn]%13%14%15([O]36CC2)[O]12CC[N]1(CCO)CC[O]3[Mn]6%16%17%18%19[N]%14(=N#N)[Mn]%14%20%12([O]%12%21CC[N]%22(CCO)CC[O]%16[Mn]%16%12%22(Oc%12ccccc%12C(=O)[O]%16[Na]%12%16%21[OH]C)[O]%18%20CC[N]6(CC[O]%15%17[Mn]1236[O]4C(=O)c1c(cccc1)O6)CC[OH]%19)[O]%10(CC[N]5(CC[O]7%11%13)CC[OH]8)[Mn]123([N](CC[O]%12%141)(CC[O]93)CCO)[O]%16C(=O)c1c(cccc1)O2 |
| Title of publication | Self-assembled decanuclear Na(I)(2)Mn(II)(4)Mn(III)(4) complexes: from discrete clusters to 1-D and 2-D structures, with the Mn(II)(4)Mn(III)(4) unit displaying a large spin ground state and probable SMM behaviour. |
| Authors of publication | Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 45 |
| Pages of publication | 12201 - 12209 |
| a | 12.8576 ± 0.0003 Å |
| b | 14.5491 ± 0.0003 Å |
| c | 14.8713 ± 0.0003 Å |
| α | 76.25 ± 0.001° |
| β | 68.645 ± 0.001° |
| γ | 84.759 ± 0.001° |
| Cell volume | 2516.64 ± 0.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179875 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/71. |
7017198.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017198.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017198.cif |
| 31269 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7017192, 7017193, 7017194, 7017195, 7017196, 7017197, 7017198, 7017199 via cif-deposit CGI script. |
7017198.cif |
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