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Information card for entry 4504951
Preview
| Coordinates | 4504951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni_cube |
|---|---|
| Formula | C456 H408 N48 Ni6 O12 |
| Calculated formula | C456 H408 N48 Ni6 O12 |
| SMILES | c1cc2cc[n]1[Ni]13([OH2])([OH2])[n]4ccc(cc4)c4c(C)c(c(C)c(c4C)c4c(c(c(c(c5cc[n](cc5)[Ni]56([n]7ccc(cc7)c7c(C)c(c(C)c(c7C)c7c(c(c(c(c8cc[n](cc8)[Ni]8([n]9ccc(cc9)c9c(C)c(c(C)c(c%10c(c(c(c(c%11cc[n]3cc%11)c%10C)C)c3ccncc3)C)c9C)c3ccncc3)([n]3ccc(cc3)c3c(C)c(c(C)c(c9c(c(c(c(c%10cc[n](cc%10)[Ni]%10([n]%11ccc(cc%11)c%11c(C)c(c(C)c(c%11C)c%11c(c(c(c(c%12cc[n]6cc%12)c%11C)C)c6ccncc6)C)c6ccncc6)([n]6ccc(cc6)c6c(C)c(c(C)c(c6C)c6c(c(c(c(c%11cc[n](cc%11)[Ni]([n]%11ccc(cc%11)c%11c(C)c(c(C)c(c%11C)c%11c(c(c(c(c%12cc[n](cc%12)[Ni]([n]%12ccc(cc%12)c%12c(C)c(c(C)c(c%12C)c%12c(c(c(c(c%13cc[n]%10cc%13)c%12C)C)c%10ccncc%10)C)c%10ccncc%10)([OH2])([OH2])([n]%10ccc(cc%10)c%10c(C)c(c(C)c(c%12c(c(c(c(c%13cc[n]1cc%13)c%12C)C)c1ccncc1)C)c%10C)c1ccncc1)[n]1ccc(cc1)c1c(C)c(c(C)c(c%10c(c(c(c(c%12cc[n]5cc%12)c%10C)C)c5ccncc5)C)c1C)c1ccncc1)c%11C)C)c1ccncc1)C)c1ccncc1)([n]1ccc(cc1)c1c(C)c(c(C)c(c1C)c1c(c(c(c(c5cc[n]8cc5)c1C)C)c1ccncc1)C)c1ccncc1)([OH2])([OH2])[n]1ccc(cc1)c1c(C)c(c(C)c(c5c(c(c(c2c5C)C)c2ccncc2)C)c1C)c1ccncc1)c6C)C)c1ccncc1)C)c1ccncc1)([OH2])[OH2])c9C)C)c1ccncc1)C)c3C)c1ccncc1)([OH2])[OH2])c7C)C)c1ccncc1)C)c1ccncc1)([OH2])[OH2])c4C)C)c1ccncc1)C)c1ccncc1 |
| 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 | 32.2839 ± 0.001 Å |
| b | 32.2839 ± 0.001 Å |
| c | 32.2839 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 33647.9 ± 1.8 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 | 0.144 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.682 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179584 (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 4/50/49. |
4504951.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504951.cif |
| 50068 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504951 via cif-deposit CGI script. |
4504951.cif |
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Users of the data should acknowledge the original authors of the
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