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Information card for entry 4316958
Preview
| Coordinates | 4316958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H52 Cl2 N22 Ni4 O16 |
|---|---|
| Calculated formula | C46 H44 Cl2 N22 Ni4 O14 |
| SMILES | [Ni]1234([n]5ccccc5c5[n]1c(ccc5)C(N)=[N]2[O]1[Ni]256([n]7ccccc7c7[n]2c(ccc7)C(N)=[N]5[O]3[Ni]235([O]4[N]4[Ni]71([n]1ccccc1c1[n]7c(ccc1)C=4N)([O]6[N]5=C(c1[n]3c(c3[n]2cccc3)ccc1)N)[OH]C)N=N#N)N=N#N)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Antiferromagnetic versus Ferromagnetic Exchange Interactions in Bis(μ-Ooximate)dinickel(II) Units for a Series of Closely Related Cube Shaped Carboxamideoximate-Bridged Ni4 Complexes. A Combined Experimental and Theoretical Magneto-Structural Study |
| Authors of publication | M. A. Palacios; Antonio J. Mota; Jesús E. Perea-Buceta; Fraser J. White; Euan K. Brechin; Enrique Colacio |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 10156 - 10165 |
| a | 13.9395 ± 0.0002 Å |
| b | 24.2919 ± 0.0003 Å |
| c | 33.8474 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11461.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179249 (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 4/31/69. |
4316958.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316958.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316958.cif |
| 10470 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316958 via cif-deposit CGI script. |
4316958.cif |
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