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Information card for entry 4315002
Preview
| Coordinates | 4315002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H53 N9 Ni4 O20 |
|---|---|
| Calculated formula | C35 H53 N9 Ni4 O20 |
| SMILES | [Ni]123[O]4[Ni]56([O]=C(C)O[Ni]78([OH2])([O]5C(=O)C)[n]5c(cccc5C(=[N]7O6)C)C(=[N]8O)C)(O[N]1=C(c1[n]2c(C(=[N]3O[Ni]23(OC(=O)C)([OH2])[N](O)=C(C)c5[n]2c(ccc5)C(=[N]34)C)C)ccc1)C)[OH2].O=C([O-])C.O.O.O |
| Title of publication | First Structural and Magnetic Studies of Ni Clusters Containing 2,6-Diacetylpyridine-dioxime as a Ligand |
| Authors of publication | Albert Escuer; Jordi Esteban; Núria Aliaga-Alcalde; Mercé Font-Bardia; Teresa Calvet; Olivier Roubeau; Simon J. Teat |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 2259 - 2266 |
| a | 17.968 Å |
| b | 17.407 Å |
| c | 35.032 Å |
| α | 90° |
| β | 95.11° |
| γ | 90° |
| Cell volume | 10913.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258736 (current) | 2020-11-05 | cif/4 Fixing wrong Z values and formulae |
4315002.cif |
| 179230 | 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 4/31/50. |
4315002.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315002.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315002.cif |
| 8145 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4315002 via cif-deposit CGI script. |
4315002.cif |
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Users of the data should acknowledge the original authors of the
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