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Information card for entry 4317362
Preview
| Coordinates | 4317362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H40 Cl2 N14 Ni4 O20 |
|---|---|
| Calculated formula | C46 H40 Cl2 N14 Ni4 O20 |
| SMILES | c1cc2C3(c4cccc[n]4[Ni]4567[n]8c(cccc8)C8([O]96[Ni]([n]2cc1)([n]1ccccc81)([N](=N#N)[Ni]1289[n]6c(C9(c%10cccc[n]%10[Ni]%10([n]%11ccccc%11C([O]78%10)(O)c7[n]1cccc7)([N]4=N#N)([O]29)[OH2])OC)cccc6)([O]35)[OH2])O)OC.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O |
| Title of publication | Defective Dicubane-like Tetranuclear Nickel(II) Cyanate and Azide Nanoscale Magnets |
| Authors of publication | Zurine Serna; Noelia De la Pinta; M. Karmele Urtiaga; Luis Lezama; Gotzon Madariaga; J. Modesto Clemente-Juan; Eugenio Coronado; Roberto Cortés |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 11541 - 11549 |
| a | 13.456 ± 0.003 Å |
| b | 10.906 ± 0.002 Å |
| c | 19.99 ± 0.007 Å |
| α | 90° |
| β | 91.59 ± 0.03° |
| γ | 90° |
| Cell volume | 2932.4 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2038 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections | 0.2997 |
| Weighted residual factors for significantly intense reflections | 0.1844 |
| Goodness-of-fit parameter for all reflections | 0.999 |
| Goodness-of-fit parameter for significantly intense reflections | 1.105 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179253 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/73. |
4317362.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317362.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317362.cif |
| 10874 | 2011-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4317362 via cif-deposit CGI script. |
4317362.cif |
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