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Information card for entry 7210393
Preview
| Coordinates | 7210393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu5(L)4(py)6](ClO4)2 |
|---|---|
| Formula | C66 H70 Cl2 Cu5 N14 O16 |
| Calculated formula | C66 H70 Cl2 Cu5 N14 O16 |
| SMILES | C1(c2ccccc2N(C)C)=[N]2[O]3[Cu]45[O]6[N]7=C(O[Cu]26([n]2ccccc2)[n]2ccccc2)c2ccccc2[N](C)([Cu]27([n]6ccccc6)[O]4[N](=C(c4ccccc4N(C)C)O2)[Cu]2([n]4ccccc4)([n]4ccccc4)[O]5[N]4=C(O2)c2ccccc2[N](C)(C)[Cu]34(O1)[n]1ccccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Progressive decoration of pentanuclear Cu(ii) 12-metallacrown-4 nodes towards targeted 1- and 2D extended networks |
| Authors of publication | McDonald, Cecelia; Whyte, Teresa; Taylor, Stephanie M.; Sanz, Sergio; Brechin, Euan K.; Gaynor, Declan; Jones, Leigh F. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 34 |
| Pages of publication | 6672 |
| a | 11.3067 ± 0.0003 Å |
| b | 12.7372 ± 0.0005 Å |
| c | 13.2511 ± 0.0004 Å |
| α | 97.753 ± 0.003° |
| β | 104.385 ± 0.003° |
| γ | 103.13 ± 0.003° |
| Cell volume | 1762.79 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180434 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03. |
7210393.cif |
| 87613 | 2013-08-27 | cif/ Adding structures of 7210391, 7210392, 7210393, 7210394, 7210395, 7210396, 7210397 via cif-deposit CGI script. |
7210393.cif |
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