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Information card for entry 4503290
Preview
| Coordinates | 4503290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H27 K2 N2 O22.5 Zr |
|---|---|
| Calculated formula | C14 H14 K2 N2 O22.5 Zr |
| SMILES | [Zr]1234(OC(=O)C(=O)O1)(OC(C(O2)=O)=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.[K+].[K+].C1C[NH+]2CC[NH+]1CC2.O.O.O.O.O.O.O |
| Title of publication | Modular Assembling of [Zr(C2O4)4]4−and [DabcoH2]2+Units in Supramolecular Hybrid Architectures Including an Open Framework with Reversible Sorption Properties (Dabco = 1,4-Diazabicyclo[2. 2. 2]octane) |
| Authors of publication | Thétiot, Franck; Duhayon, Carine; Venkatakrishnan, Thengarai S.; Sutter, Jean-Pascal |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 1870 |
| a | 10.225 ± 0.005 Å |
| b | 19.053 ± 0.005 Å |
| c | 13.954 ± 0.005 Å |
| α | 90° |
| β | 99.509 ± 0.005° |
| γ | 90° |
| Cell volume | 2681.1 ± 1.8 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0289 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4503290.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503290.cif |
| 41461 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503290, 4503291, 4503292, 4503293 via cif-deposit CGI script. |
4503290.cif |
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Users of the data should acknowledge the original authors of the
structural data.