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Information card for entry 4338579
Preview
| Coordinates | 4338579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H58 Cl4 F9 Gd N4 Ni2 O20 S3 |
|---|---|
| Calculated formula | C47 H58 Cl4 F9 Gd N4 Ni2 O20 S3 |
| SMILES | c12c3cccc1C=[N]1CC(C[N]4=Cc5cccc6c5[O]5[Ni]14([O]2[Gd]1245([O]5c7c(cccc7[O]2C)C=[N]2CC(C[N]7=Cc8cccc(c8[O]1[Ni]527[OH2])[O]4C)(C)C)([O]6C)([O]3C)[OH2])[OH2])(C)C.C(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl |
| Title of publication | Experimental Evidence for the Participation of 5d Gd^III^ Orbitals in the Magnetic Interaction in Ni–Gd Complexes |
| Authors of publication | Costes, Jean-Pierre; Yamaguchi, Tomoka; Kojima, Masaaki; Vendier, Laure |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5555 - 5561 |
| a | 16.8541 ± 0.0003 Å |
| b | 16.2088 ± 0.0003 Å |
| c | 24.2499 ± 0.0005 Å |
| α | 90° |
| β | 104.645 ± 0.002° |
| γ | 90° |
| Cell volume | 6409.5 ± 0.2 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 9 |
| 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 | 0.0643 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338579.cif |
| 210069 | 2018-08-23 | cif/4/ Updating bibliography in entries 4302314-4302315, 4338579-4338580. Marking entries 4302314-4302315 as duplicates of entries 4338580, 4338579. |
4338579.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338579.cif |
| 114758 | 2014-05-29 | cif/ Adding structures of 4338579, 4338580 via cif-deposit CGI script. |
4338579.cif |
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Users of the data should acknowledge the original authors of the
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