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Information card for entry 4110009
Preview
| Coordinates | 4110009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H56 Mn3 N3 O14 |
|---|---|
| Calculated formula | C46 H56 Mn3 N3 O14 |
| SMILES | c1cc2C(CC)=[N]3[Mn]4([O]5[Mn]6(Oc7ccccc7C(=[N]6O[Mn]65(Oc5ccccc5C(=[N]6O4)CC)[OH]CC)CC)(O3)([OH]CC)[OH2])(Oc2cc1)OC(=O)c1ccc(cc1)Oc1ccccc1.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 | 12.5755 ± 0.0005 Å |
| b | 13.1557 ± 0.0005 Å |
| c | 15.3021 ± 0.0006 Å |
| α | 90.254 ± 0.002° |
| β | 92.248 ± 0.002° |
| γ | 108.341 ± 0.002° |
| Cell volume | 2400.74 ± 0.16 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for all reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9677 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4110009.cif |
| 178871 | 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. |
4110009.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110009.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. |
4110009.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 |
4110009.cif |
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Users of the data should acknowledge the original authors of the
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