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Information card for entry 7017197
Preview
| Coordinates | 7017197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H134 Mn8 N12 Na2 O40 |
|---|---|
| Calculated formula | C70 H118 Mn8 N12 Na2 O36 |
| SMILES | c12ccccc1C(=O)[O]1[Mn]345([N]6(CC[O]3[Mn]3[O]7[Mn]89%10(Oc%11ccccc%11C(=O)[O]8[Na]8%11%12([OH]C)[OH]C)[N](CC[O]8%10[Mn]8%10%13%14[N](=N#N)[Mn]%15%16([O]4(CC6)[Na]41([O]1%15CC[N]6([Mn]%15%171(Oc1ccccc1C(=O)[O]4%15)[O]([Mn]1[O]4[Mn]%15%18([N](CC4)(CC[O]%10%18%11)CCO)(Oc4ccccc4C(=O)[O]%15%12)[O]%13CCN(CCO)CC[O]%16%171)CC6)CCO)([OH]C)[OH]C)([N]8=N#N)[O]5CCN(CCO)CC[O]39%14)(CC7)CCO)CCO)O2.OC.OC |
| 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 | 17.813 ± 0.004 Å |
| b | 12.949 ± 0.003 Å |
| c | 23.397 ± 0.005 Å |
| α | 90° |
| β | 100.75 ± 0.03° |
| γ | 90° |
| Cell volume | 5302 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71123 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7017197.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017197.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017197.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. |
7017197.cif |
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