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Information card for entry 4110008
Preview
| Coordinates | 4110008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H90 Mn6 N6 O24 |
|---|---|
| Calculated formula | C88 H90 Mn6 N6 O24 |
| SMILES | O1c2ccccc2C(CC)=[N]2[Mn]341([OH]CC)[O]1[Mn]567([O](c8ccccc8C(=[N]5O[Mn]51(Oc1ccccc1C(CC)=[N]5O3)[OH]CC)CC)[Mn]135(Oc8ccccc8C(CC)=[N]1[O]7[Mn]17([O]26)([O]4c2ccccc2C(CC)=[N]1O[Mn]1(Oc2ccccc2C(CC)=[N]1O5)([OH]CC)[O]37)OC(=O)c1ccccc1Oc1ccccc1)OCC)OC(=O)c1c(cccc1)Oc1ccccc1 |
| 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 | 21.074 ± 0.01 Å |
| b | 13.495 ± 0.006 Å |
| c | 32.383 ± 0.018 Å |
| α | 90° |
| β | 106.722 ± 0.007° |
| γ | 90° |
| Cell volume | 8820 ± 8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1188 |
| Residual factor for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.0499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4110008.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110008.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. |
4110008.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 |
4110008.cif |
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