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Information card for entry 4110015
Preview
| Coordinates | 4110015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H108 Mn6 N6 O26 |
|---|---|
| Calculated formula | C82 H108 Mn6 N6 O26 |
| SMILES | c12c(cccc1)C(CC)=[N]1[Mn]34([O]5[Mn]6([N](=C(c7c(O6)cccc7)CC)O4)(O[N]4=C(c6c(cccc6)O[Mn]54(O1)([OH]CC)[OH2])CC)([OH]CC)[O]1c4ccccc4C(CC)=[N]4[Mn]51([O]1[Mn]6(Oc7ccccc7C(=[N]6O5)CC)([O]23)(O[N]2=C(c3c(cccc3)O[Mn]12(O4)([OH]CC)[OH2])CC)[OH]CC)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.C(C)O.C(C)O |
| Title of publication | Toward a Magnetostructural Correlation for a Family of Mn6SMMs |
| Authors of publication | Constantinos J. Milios; Ross Inglis; Alina Vinslava; Rashmi Bagai; Wolfgang Wernsdorfer; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12505 - 12511 |
| a | 12.6159 ± 0.0003 Å |
| b | 13.0159 ± 0.0002 Å |
| c | 14.585 ± 0.0003 Å |
| α | 105.679 ± 0.001° |
| β | 92.625 ± 0.001° |
| γ | 105.169 ± 0.001° |
| Cell volume | 2207.95 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for all reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8861 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110015.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110015.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110015.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110015.cif |
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