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Information card for entry 4332967
Preview
| Coordinates | 4332967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H128 Ni2 O60 S8 Se8 W6 |
|---|---|
| Calculated formula | C56 Ni2 O60 S8 Se8 W6 |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)([O-])c1ccc(cc1)C.[W]12345([W]6789([W]%10%111([Ni]1%1226([Se]37[Ni]2367%131[W]1%14%15%16([W]%17%182([W]31([OH2])([OH2])([OH2])([Se]7%17)([Se]%13%15)[Se]%16%18)([OH2])([OH2])([OH2])[Se]%126%14)([OH2])([OH2])[OH2])([Se]8%10)[Se]4%11)([OH2])([OH2])([OH2])[Se]59)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].O.O.O.O.O.O.O.O.O |
| Title of publication | Synthesis and Structure of Nickel-Containing Cuboidal Clusters Derived from [W3Se4(H2O)9]4+. Site-Differentiated Substitution at the Nickel Site in the Series [W3NiQ4(H2O)10]4+(Q = S, Se) |
| Authors of publication | Hernández-Molina, Rita; Sokolov, Maxim N.; Clausen, Maria; Clegg, William |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 26 |
| Pages of publication | 10567 - 10575 |
| a | 11.6936 ± 0.0006 Å |
| b | 14.7813 ± 0.0007 Å |
| c | 16.4159 ± 0.0008 Å |
| α | 77.827 ± 0.002° |
| β | 84.375 ± 0.002° |
| γ | 82.585 ± 0.002° |
| Cell volume | 2743.1 ± 0.2 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179432 (current) | 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 4/33/29. |
4332967.cif |
| 98674 | 2014-01-30 | cif/ Adding structures of 4332967 via cif-deposit CGI script. |
4332967.cif |
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Users of the data should acknowledge the original authors of the
structural data.