Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503293
Preview
| Coordinates | 4503293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H40 K2 N4 O34 Zr2 |
|---|---|
| Calculated formula | C26 H40 K2 N4 O34 Zr2 |
| SMILES | C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC1=[O][Zr]235(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)(OC(=O)C(=O)O5)OC1=[O]4.C1C[NH+]2CC[NH+]1CC2.[K+].O.O.O.C1C[NH+]2CC[NH+]1CC2.[K+].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 | 13.391 ± 0.001 Å |
| b | 10.3878 ± 0.0008 Å |
| c | 14.712 ± 0.0011 Å |
| α | 90° |
| β | 90.875 ± 0.009° |
| γ | 90° |
| Cell volume | 2046.2 ± 0.3 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 6 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for all reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.0449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179563 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32. |
4503293.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503293.cif |
| 41461 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503290, 4503291, 4503292, 4503293 via cif-deposit CGI script. |
4503293.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.