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Information card for entry 7034629
Preview
| Coordinates | 7034629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H78 Fe3 N O20 |
|---|---|
| Calculated formula | C38 H78 Fe3 N O20 |
| SMILES | [Fe]1234([O]5[Fe]6([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)([O]=C(C(C)(C)C)O[Fe]5([O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O4)[OH]CC)[OH]CC)[OH]CC.C(C)O.N(=O)(=O)[O-] |
| Title of publication | Undecametallic and hexadecametallic ferric oxo-hydroxo/ethoxo pivalate clusters. |
| Authors of publication | Baca, Svetlana G.; Speldrich, Manfred; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 17 |
| Pages of publication | 7777 - 7780 |
| a | 13.661 ± 0.002 Å |
| b | 17.953 ± 0.003 Å |
| c | 21.562 ± 0.004 Å |
| α | 90° |
| β | 100.919 ± 0.002° |
| γ | 90° |
| Cell volume | 5192.5 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180052 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/46. |
7034629.cif |
| 138741 | 2015-06-07 | cif/ Updating files of 7034626, 7034627, 7034628, 7034629, 7034630 Original log message: Adding full bibliography for 7034626--7034630.cif. |
7034629.cif |
| 134471 | 2015-03-28 | cif/ Adding structures of 7034626, 7034627, 7034628, 7034629, 7034630 via cif-deposit CGI script. |
7034629.cif |
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Users of the data should acknowledge the original authors of the
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