Information card for entry 4317109

Structure parameters

• Common name: Ni2(TTF-TC)8H20, 4H2O
• Chemical name: octa aqueous dinickel(II) tetrathiafulvalenetetracarboxylate, water solvate
• Formula: C10 H24 Ni2 O20 S4
• Calculated formula: C10 H24 Ni2 O20 S4
• SMILES: C1(SC2=C(S1)C(=O)O[Ni](OC2=O)([OH2])([OH2])([OH2])[OH2])=C1SC2=C(C(=O)O[Ni](OC2=O)([OH2])([OH2])([OH2])[OH2])S1.O.O.O.O
• Title of publication: Reinvestigation of the MII (M = Ni, Co)/TetraThiafulvaleneTetraCarboxylate System Using High-Throughput Methods: Isolation of a Molecular Complex and Its Single-Crystal-to-Single-Crystal Transformation to a Two-Dimensional Coordination Polymer
• Authors of publication: Thi Le Anh Nguyen; Thomas Devic; Pierre Mialane; Eric Rivière; Andreas Sonnauer; Norbert Stock; Rezan Demir-Cakan; Mathieu Morcrette; Carine Livage; Jérome Marrot; Jean-Marie Tarascon; Gérard Férey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10710 - 10717
• a: 13.8635 ± 0.0014 Å
• b: 5.038 ± 0.0005 Å
• c: 17.8132 ± 0.0018 Å
• α: 90°
• β: 92.724 ± 0.002°
• γ: 90°
• Cell volume: 1242.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No