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Information card for entry 4110005
Preview
| Coordinates | 4110005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H32 Mn3 N3 O13 |
|---|---|
| Calculated formula | C26 H32 Mn3 N3 O13 |
| SMILES | [O]12[Mn]345O[N]6=Cc7ccccc7O[Mn]16([O]=CO3)O[N]1[Mn]2([OH]C)(O[N]4=Cc2ccccc2O5)([OH]C)Oc2c(C=1)cccc2.CO.OC |
| 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 | 9.3612 ± 0.0003 Å |
| b | 12.8616 ± 0.0004 Å |
| c | 13.8655 ± 0.0005 Å |
| α | 107.441 ± 0.002° |
| β | 96.022 ± 0.002° |
| γ | 95.548 ± 0.002° |
| Cell volume | 1569.36 ± 0.09 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for all reflections | 0.1063 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9648 |
| 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 |
4110005.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. |
4110005.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110005.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. |
4110005.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 |
4110005.cif |
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Users of the data should acknowledge the original authors of the
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