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Information card for entry 4505069
Preview
| Coordinates | 4505069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H28 Ba Cr2 N4 O22 |
|---|---|
| Calculated formula | C28 H16 Ba Cr2 N4 O22 |
| SMILES | c1cc[n]2[Cr]34(OC(=O)C(=O)O3)(OC(=O)C(=O)O4)[n]3ccccc3c2c1.O.[Ba+2].O.O.c1cccc2c3cccc[n]3[Cr]34([n]12)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.O.O.O |
| Title of publication | Heteropolymetallic Supramolecular Solid-State Architectures Constructed from [Cr(AA)(C2O4)2]-Tectons, and Sustained by Coordinative, Hydrogen Bond and π−π Stacking Interactions (AA = 2,2‘-Bipyridine; 1,10-Phenanthroline) |
| Authors of publication | Marinescu, Gabriela; Andruh, Marius; Julve, Miguel; Lloret, Francesc; Llusar, Rosa; Uriel, Santiago; Vaissermann, Jacqueline |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 261 |
| a | 11.7633 ± 0.0019 Å |
| b | 9.5108 ± 0.0015 Å |
| c | 16.581 ± 0.003 Å |
| α | 90° |
| β | 92.208 ± 0.004° |
| γ | 90° |
| Cell volume | 1853.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179585 (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 4/50/50. |
4505069.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505069.cif |
| 50139 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505069 via cif-deposit CGI script. |
4505069.cif |
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