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Information card for entry 7034255
Preview
| Coordinates | 7034255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 Br2 N3 Ni2 O6 S |
|---|---|
| Calculated formula | C23 H23 Br2 N3 Ni2 O6 S |
| SMILES | [Ni]1234[O]5[Ni]67([O]=Cc8c(c(cc(Br)c8)C[N]1(C)CC[N]2(C)Cc1c5c(cc(Br)c1)C=[O]7)[O]36)([O]=C(C)O4)N=C=S |
| Title of publication | An experimental and theoretical magneto-structural study of polynuclear Ni(II) complexes assembled from a versatile bis(salicylaldehyde)diamine polytopic ligand. |
| Authors of publication | Oyarzabal, Itziar; Ruiz, José; Mota, Antonio J.; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 15 |
| Pages of publication | 6825 - 6838 |
| a | 21.9768 ± 0.0003 Å |
| b | 9.7423 ± 0.001 Å |
| c | 24.826 ± 0.004 Å |
| α | 90° |
| β | 95.237 ± 0.002° |
| γ | 90° |
| Cell volume | 5293.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7034255.cif |
| 180048 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/42. |
7034255.cif |
| 134986 | 2015-04-06 | cif/ Updating files of 7034253, 7034254, 7034255, 7034256, 7034257, 7034258 Original log message: Adding full bibliography for 7034253--7034258.cif. |
7034255.cif |
| 132653 | 2015-03-03 | cif/ Adding structures of 7034253, 7034254, 7034255, 7034256, 7034257, 7034258 via cif-deposit CGI script. |
7034255.cif |
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