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Information card for entry 4308521
Preview
| Coordinates | 4308521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H38 F6 Fe2 N8 O8 S2 |
|---|---|
| Calculated formula | C38 H38 F6 Fe2 N8 O8 S2 |
| SMILES | C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)Cc1[n]3cccc1)[OH][Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1[n]3cccc1)[OH]4.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Dioxygen Binding to Complexes with FeII2(μ-OH)2 Cores: Steric Control of Activation Barriers and O2-Adduct Formation |
| Authors of publication | Sergey V. Kryatov; Sonia Taktak; Ivan V. Korendovych; Elena V. Rybak-Akimova; József Kaizer; Stéphane Torelli; Xiaopeng Shan; Sanjay Mandal; Vicki L. MacMurdo; Antoni Mairata i Payeras; Lawrence Que |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 85 - 99 |
| a | 11.6706 ± 0.0011 Å |
| b | 12.1665 ± 0.0011 Å |
| c | 15.8301 ± 0.0014 Å |
| α | 90° |
| β | 108.096 ± 0.002° |
| γ | 90° |
| Cell volume | 2136.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4308521.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308521.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308521.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308521.cif |
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Users of the data should acknowledge the original authors of the
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