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Information card for entry 4504950
Preview
| Coordinates | 4504950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cu_cube |
|---|---|
| Formula | C480 H408 Cu6 N48 O192.08 |
| Calculated formula | C480 H408 Cu6 N48 O192 |
| SMILES | c1cc2cc[n]1[Cu]13([OH2])[n]4ccc(cc4)c4c(C)c(c5c(c(c6cc[n](cc6)[Cu]67([n]8ccc(cc8)c8c(C)c(c9c(c(c%10cc[n](cc%10)[Cu]%10%11([n]%12ccc(cc%12)c%12c(C)c(c%13c(c(c%14cc[n](cc%14)[Cu]([n]%14ccc(cc%14)c%14c(C)c(c%15c(c2c(c(c%15C)c2ccncc2)C)C)c(C)c(c%14C)c2ccncc2)([OH2])([n]2ccc(cc2)c2c(C)c(c%14c(c(c%15cc[n](cc%15)[Cu]([n]%15ccc(cc%15)c%15c(C)c(c(C)c(c%15C)c%15ccncc%15)c%15c(c(c%16cc[n]1cc%16)c(c(c%15C)c1ccncc1)C)C)([OH2])([n]1ccc(cc1)c1c(C)c(c%15c(c(c%16cc[n]6cc%16)c(c(c%15C)c6ccncc6)C)C)c(C)c(c1C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c6c(c(c%15cc[n]%11cc%15)c(c(c6C)c6ccncc6)C)C)c(C)c(c1C)c1ccncc1)c(c(c%14C)c1ccncc1)C)C)c(C)c(c2C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c2c(c(c6cc[n](cc6)[Cu]([n]6ccc(cc6)c6c(C)c(c%11c(c(c%14cc[n]%10cc%14)c(c(c%11C)c%10ccncc%10)C)C)c(C)c(c6C)c6ccncc6)([n]6ccc(cc6)c6c(C)c(c%10c(c(c%11cc[n]3cc%11)c(c(c%10C)c3ccncc3)C)C)c(C)c(c6C)c3ccncc3)([n]3ccc(cc3)c3c(C)c(c6c(c(c%10cc[n]7cc%10)c(c(c6C)c6ccncc6)C)C)c(C)c(c3C)c3ccncc3)[OH2])c(c(c2C)c2ccncc2)C)C)c(C)c(c1C)c1ccncc1)c(c(c%13C)c1ccncc1)C)C)c(C)c(c%12C)c1ccncc1)[OH2])c(c(c9C)c1ccncc1)C)C)c(C)c(c8C)c1ccncc1)[OH2])c(c(c5C)c1ccncc1)C)C)c(C)c(c4C)c1ccncc1.O.CO.O.O.O.O.O.O.O.O.O.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Self-Assembly of a Unique Extended-Tetrahedral 3,3‘,5,5‘-Tetrakis(4-pyridyl)bimesityl Ligand into Discrete Supramolecular Cubes by Face-Directed Metal Coordination |
| Authors of publication | Natarajan, Ramalingam; Savitha, Govardhan; Moorthy, Jarugu Narasimha |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 69 |
| a | 32.066 ± 0.0003 Å |
| b | 32.066 ± 0.0003 Å |
| c | 32.066 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 32971.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 222 |
| Hermann-Mauguin space group symbol | P n -3 n :2 |
| Hall space group symbol | -P 4a 2bc 3 |
| Residual factor for all reflections | 0.1844 |
| Residual factor for significantly intense reflections | 0.1472 |
| Weighted residual factors for significantly intense reflections | 0.394 |
| Weighted residual factors for all reflections included in the refinement | 0.4173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.394 |
| 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. |
4504950.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504950.cif |
| 50067 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504950 via cif-deposit CGI script. |
4504950.cif |
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Users of the data should acknowledge the original authors of the
structural data.