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Information card for entry 7015540
Preview
| Coordinates | 7015540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H68 Br4 N8 Ni4 O12 |
|---|---|
| Calculated formula | C56 H46 Br4 N8 Ni4 O12 |
| SMILES | c1cccc2C3(c4[n](cccc4)[Ni]456([n]7ccccc7C7([O]5[Ni]58([n]12)([n]1c7cccc1)[O]34[Ni]123([Br]6)[n]4ccccc4C4(c6cccc[n]6[Ni]6([n]7ccccc7C([O]36)(OC)c3[n]1cccc3)([O]524)(OC)[Br]8)O)OC)OC)O.[Br-].C(C)OCC.[Br-].C(C)OCC |
| Title of publication | High-spin Ni(II) clusters: triangles and planar tetranuclear complexes. |
| Authors of publication | Katsenis, Athanassios D.; Kessler, Vadim G.; Papaefstathiou, Giannis S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 17 |
| Pages of publication | 4590 - 4598 |
| a | 13.6786 ± 0.0003 Å |
| b | 17.2699 ± 0.0004 Å |
| c | 11.9272 ± 0.0002 Å |
| α | 90° |
| β | 100.519 ± 0.002° |
| γ | 90° |
| Cell volume | 2770.19 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0603 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179859 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/55. |
7015540.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015540.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015540.cif |
| 21184 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015539, 7015540, 7015541, 7015542, 7015543 via cif-deposit CGI script. |
7015540.cif |
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