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Information card for entry 4331593
Preview
| Coordinates | 4331593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bi-nuclear complex [Cu(calix6,Me3,Imbn3)OH]2 (ClO4)2 |
|---|---|
| Formula | C211 H252 Cl2 Cu2 N12 O24 |
| Calculated formula | C209 H252 Cl2 Cu2 N12 O26 |
| SMILES | [Cu]123[OH][Cu]([OH]1)([n]1c(COc4c5cc(cc4Cc4c(OC)c(Cc6c(OCc7[n]2ccn7Cc2ccccc2)c(Cc2c(OC)c(Cc7c(OCc8nccn8Cc8ccccc8)c(Cc8c(OC)c(C5)cc(c8)C(C)(C)C)cc(c7)C(C)(C)C)cc(c2)C(C)(C)C)cc(c6)C(C)(C)C)cc(c4)C(C)(C)C)C(C)(C)C)n(cc1)Cc1ccccc1)[n]1c(COc2c4cc(cc2Cc2c(OC)c(cc(c2)C(C)(C)C)Cc2c(OCc5nccn5Cc5ccccc5)c(cc(c2)C(C)(C)C)Cc2c(OC)c(Cc5c(OCc6[n]3ccn6Cc3ccccc3)c(cc(c5)C(C)(C)C)Cc3c(OC)c(cc(c3)C(C)(C)C)C4)cc(c2)C(C)(C)C)C(C)(C)C)n(cc1)Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CCCCC.O.O.O.O |
| Title of publication | Supramolecular Assemblies with Calix[6]arenes and Copper Ions: from Dinuclear to Trinuclear Linear Arrangements of Hydroxo−Cu(II) Complexes |
| Authors of publication | Izzet, Guillaume; Akdas, Huriye; Hucher, Nicolas; Giorgi, Michel; Prangé, Thierry; Reinaud, Olivia |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 1069 - 1077 |
| a | 17.341 ± 0.002 Å |
| b | 23.216 ± 0.002 Å |
| c | 30.088 ± 0.002 Å |
| α | 68.94 ± 0.1° |
| β | 86.57 ± 0.1° |
| γ | 77.22 ± 0.1° |
| Cell volume | 11021 ± 9 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.2263 |
| Weighted residual factors for all reflections included in the refinement | 0.2305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.972 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179418 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15. |
4331593.cif |
| 97726 | 2014-01-29 | cif/ Adding structures of 4331593 via cif-deposit CGI script. |
4331593.cif |
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Users of the data should acknowledge the original authors of the
structural data.