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Information card for entry 7112007
Preview
| Coordinates | 7112007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H70 B2 Cl12 Fe Ir2 N8 O6 |
|---|---|
| Calculated formula | C52 H70 B2 Cl12 Fe Ir2 N8 O6 |
| SMILES | [Ir]1234(Cl)(Cl)([n]5ccc([B]67O[N]8[Fe]9%10%11%12[N](O[B](O[N]%12=C%12C(=[N]%11O7)CCCC%12)(O[N]%10=C7C(=[N]9O6)CCCC7)c6cc[n]([Ir]79%10%11(Cl)(Cl)[c]%12([c]7([c]9([c]%10([c]%11%12C)C)C)C)C)cc6)=C6C=8CCCC6)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl.ClCCl.ClCCl.ClCCl |
| Title of publication | Nano-sized heterometallic macrocycles based on 4-pyridinylboron-capped iron(II) clathrochelates: syntheses, structures and properties |
| Authors of publication | Ying-Ying Zhang; Yue-Jian Lin; Guo-Xin Jin |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2327 |
| a | 10.557 ± 0.002 Å |
| b | 16.941 ± 0.004 Å |
| c | 20.082 ± 0.005 Å |
| α | 106.9 ± 0.003° |
| β | 90.895 ± 0.004° |
| γ | 93.715 ± 0.004° |
| Cell volume | 3427 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0926 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.2108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180234 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112007.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112007.cif |
| 103337 | 2014-02-28 | cif/ Adding structures of 7112006, 7112007, 7112008 via cif-deposit CGI script. |
7112007.cif |
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