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Information card for entry 5000294
Preview
| Coordinates | 5000294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H108 Cl2 Mn8 N8 O36 |
|---|---|
| Calculated formula | C76.6522 H85.16 Cl2 Mn8 N8 O32.984 |
| Title of publication | Single-Molecule Magnets: Novel Mn8 and Mn9 Carboxylate Clusters Containing an Unusual Pentadentate Ligand Derived from Pyridine-2,6-dimethanol |
| Authors of publication | Colette Boskovic; Wolfgang Wernsdorfer; Kirsten Folting; John C. Huffman; David N. Hendrickson; George Christou |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5107 - 5118 |
| a | 16.6942 ± 0.0005 Å |
| b | 13.8473 ± 0.0004 Å |
| c | 20.0766 ± 0.0006 Å |
| α | 90° |
| β | 99.8797 ± 0.0012° |
| γ | 90° |
| Cell volume | 4572.3 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections included in the refinement | 0.0631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3678 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176451 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5. |
5000294.cif |
| 120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
5000294.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000294.cif |
| 15373 | 2011-03-15 | Completing entries 5000292.cif and 5000294.cif with CIFs downloaded from Inorg. Chem. |
5000294.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
5000294.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
5000294.cif |
| 197 | 2008-03-02 | 23 files corrected. |
5000294.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
5000294.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000294.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
5000294.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
5000294.cif |
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Users of the data should acknowledge the original authors of the
structural data.