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Information card for entry 4332967
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4332967.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H128 Ni2 O60 S8 Se8 W6 |
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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 |
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The link is: https://www.crystallography.net/4332967.html
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