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Information card for entry 4110161
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| Coordinates | 4110161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dodecakis(μ~3~-Oxo)-hexadecakis(μ~2~-neopentanoato)-tetra-ethanol-tetra- manganese(iv)-octa-manganese(iii) chloroform solvate |
|---|---|
| Formula | C123.72 H82.4 Cl13.03 F16 Mn12 O48 |
| Calculated formula | C123.725 H82.395 Cl13.028 F16 Mn12 O48 |
| Title of publication | Single-Molecule Magnets: A New Approach To Investigate the Electronic Structure of Mn12 Molecules by Scanning Tunneling Spectroscopy |
| Authors of publication | Michael Burgert; Sönke Voss; Simon Herr; Mikhail Fonin; Ulrich Groth; Ulrich Rüdiger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14362 - 14366 |
| a | 17.9874 ± 0.0004 Å |
| b | 25.3631 ± 0.0005 Å |
| c | 32.8163 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14971.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 0 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.815 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110161.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110161.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. |
4110161.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 |
4110161.cif |
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Users of the data should acknowledge the original authors of the
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