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Information card for entry 7019048
Preview
| Coordinates | 7019048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94.4 H58.4 Cl31.2 Cu6 I6 N24 |
|---|---|
| Calculated formula | C84 H48 Cu6 I6 N24 |
| SMILES | I[Cu]12[n]3c4c5c6c7c8c4nc(c4cccc[n]4[Cu]4(I)[n]9c%10c(nc(c%11[n]2cccc%11)c9c2[n]4cccc2)c2[n]4c9c(nc2c2[n]%11c%12c(nc%102)c2[n](cccc2)[Cu]2(I)[n]8c(c(c8cccc[n]8[Cu]%11(I)[n]8c%12cccc8)n7)c7[n]2cccc7)c2[n](cccc2)[Cu]2(I)[n]6c(c(c6cccc[n]6[Cu]4(I)[n]4c9cccc4)n5)c4[n]2cccc4)c3c2[n]1cccc2 |
| Title of publication | Valence-induced assembly of Cu(I)-Cu(II) ions into different discrete coordination architectures by a disk-shaped polypyridyl ligand. |
| Authors of publication | Zhao, Qiang; Liu, Xiu-Ming; Song, Wei-Chao; Bu, Xian-He |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 6683 - 6688 |
| a | 20.799 ± 0.004 Å |
| b | 20.799 ± 0.004 Å |
| c | 47.18 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 17676 ± 5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7019048.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019048.cif |
| 60425 | 2012-06-14 | cif/ Adding structures of 7019048, 7019049 via cif-deposit CGI script. |
7019048.cif |
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