Information card for entry 4333390

Structure parameters

• Formula: C10 H16 N2 Ni O10 S2
• Calculated formula: C10 H16 N2 Ni O10 S2
• SMILES: [Ni]([OH2])([OH2])([n]1cc(ccc1)S(=O)(=O)[O-])([n]1cc(ccc1)S(=O)(=O)[O-])([OH2])[OH2]
• Title of publication: Temperature induced single-crystal-to-single-crystal transformations and structure directed effects on magnetic properties.
• Authors of publication: Legrand, Yves-Marie; van der Lee, Arie; Masquelez, Nathalie; Rabu, Pierre; Barboiu, Mihail
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9083 - 9089
• a: 7.5035 ± 0.0001 Å
• b: 12.6593 ± 0.0002 Å
• c: 8.7351 ± 0.0002 Å
• α: 90°
• β: 97.352 ± 0.002°
• γ: 90°
• Cell volume: 822.92 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0165
• Weighted residual factors for all reflections included in the refinement: 0.0165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No