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Information card for entry 7005827
Preview
| Coordinates | 7005827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H52 Cu5 N6 O24 |
|---|---|
| Calculated formula | C46 H44 Cu5 N6 O24 |
| SMILES | c1cccc2C3(c4cccc5[n]4[Cu]467[O]3[Cu]38([n]12)([O]=C(C)[O]7[Cu]1([n]2c(C5([O]41)O)cccc2)([O]=C(C)O6)OC(=O)C)[n]1ccccc1C1(c2cccc4[n]2[Cu]56([O]31)[O]1C4(O)c3[n](cccc3)[Cu]1([O]=C(C)O5)([O]6C(=[O]8)C)OC(=O)C)O)O.O.O.O.O |
| Title of publication | An "S"-shaped pentanuclear CuII cluster derived from the metal-assisted hydrolysis of pyCOpyCOpy: structural, magnetic and spectroscopic studies. |
| Authors of publication | Boudalis, Athanassios K.; Raptopoulou, Catherine P.; Psycharis, Vassilis; Sanakis, Yiannis; Abarca, Belén; Ballesteros, Rafael; Chadlaoui, Mimoun |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 32 |
| Pages of publication | 3582 - 3589 |
| a | 13.108 ± 0.012 Å |
| b | 10.539 ± 0.009 Å |
| c | 10.636 ± 0.01 Å |
| α | 100.09 ± 0.04° |
| β | 110.7 ± 0.03° |
| γ | 95.96 ± 0.03° |
| Cell volume | 1331 ± 2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.2059 |
| Weighted residual factors for all reflections included in the refinement | 0.2162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179762 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58. |
7005827.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005827.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005827.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005827.cif |
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