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Information card for entry 7034628
Preview
| Coordinates | 7034628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C75 H141 Fe11 O42 |
|---|---|
| Calculated formula | C75 H141 Fe11 O42 |
| SMILES | [Fe]12345[OH]6[Fe]789([O]1[Fe]1%10%11([O]%12[Fe]%13%14%15%16[OH]7[Fe]76([O]%13[Fe]6%13%17([O]3[Fe]3%18([OH]2[Fe]2%19([O]1[Fe]1%20([O]6[Fe]6%21([OH]%14[Fe]%12([OH]16)([O]=C(C(C)(C)C)O%16)(OC(C(C)(C)C)=[O]%21)[O]=C(C(C)(C)C)O%10)(OC(C(C)(C)C)=[O]%13)[O]=C(C(C)(C)C)O%20)([OH]32)OC(C(C)(C)C)=[O]%19)([O]=C(C(C)(C)C)O%18)OC(C(C)(C)C)=[O]%11)([O]=C(C(C)(C)C)O5)OC(C(C)(C)C)=[O]%17)[O]=C(C(C)(C)C)O7)(OC(C(C)(C)C)=[O]8)[O]=C(C(C)(C)C)O%15)OC(C(C)(C)C)=[O]9)[O]=C(C(C)(C)C)O4 |
| 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 | 31.488 ± 0.002 Å |
| b | 26.215 ± 0.002 Å |
| c | 31.169 ± 0.002 Å |
| α | 90° |
| β | 117.43 ± 0.002° |
| γ | 90° |
| Cell volume | 22836 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1298 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.2135 |
| Weighted residual factors for all reflections included in the refinement | 0.2403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
7034628.cif |
| 138741 | 2015-06-07 | cif/ Updating files of 7034626, 7034627, 7034628, 7034629, 7034630 Original log message: Adding full bibliography for 7034626--7034630.cif. |
7034628.cif |
| 134471 | 2015-03-28 | cif/ Adding structures of 7034626, 7034627, 7034628, 7034629, 7034630 via cif-deposit CGI script. |
7034628.cif |
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Users of the data should acknowledge the original authors of the
structural data.