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Information card for entry 4340431
Preview
| Coordinates | 4340431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H52 N4 Ni4 O12 |
|---|---|
| Calculated formula | C40 H52 N4 Ni4 O12 |
| SMILES | c12ccccc1C=[N]1CC[O]34[Ni]51(O2)([O]12CC[N]6[Ni]72([O]2(CC[N]8[Ni]312([O]c1ccccc1C=8)[OH]C)[Ni]124(Oc3ccccc3C=[N]1CC[O]572)[OH]C)(Oc1ccccc1C=6)[OH]C)[OH]C |
| Title of publication | Synthesis and spectroscopic characterization of a new family of Ni(4) spin clusters. |
| Authors of publication | Sieber, Andreas; Boskovic, Colette; Bircher, Roland; Waldmann, Oliver; Ochsenbein, Stefan T.; Chaboussant, Grégory; Güdel, Hans U; Kirchner, Nadeschda; van Slageren, Joris; Wernsdorfer, Wolfgang; Neels, Antonia; Stoeckli-Evans, Helen; Janssen, Stefan; Juranyi, Fanni; Mutka, Hannu |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 12 |
| Pages of publication | 4315 - 4325 |
| a | 13.075 ± 0.0009 Å |
| b | 18.2933 ± 0.001 Å |
| c | 18.7624 ± 0.0013 Å |
| α | 90° |
| β | 110.26 ± 0.007° |
| γ | 90° |
| Cell volume | 4210 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4340431.cif |
| 179507 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04. |
4340431.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4340431.cif |
| 119846 | 2014-07-09 | cif/ Adding structures of 4340431, 4340432, 4340433 via cif-deposit CGI script. |
4340431.cif |
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Users of the data should acknowledge the original authors of the
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