Information card for entry 4320851

Structure parameters

• Common name: CsI.[Ni (3-MeOsal1,2pn)]2.H2O
• Chemical name: [Caesium iodide / N.N'-bis(3-methoxysalicylidene) propane-1,2-diaminato nickel(II) (1/2)] / water (1/1)
• Formula: C38 H40 Cs I N4 Ni2 O9
• Calculated formula: C38 H40 Cs I N4 Ni2 O9
• SMILES: [Cs]123456([O]7[Ni]89[O]1c1c([O]3C)cccc1C=[N]8C[C@@H]([N]9=Cc1c7c([O]2C)ccc1)C)[O]1[Ni]23[O]4c4c([O]6C)cccc4C=[N]3[C@H](C[N]2=Cc2c1c([O]5C)ccc2)C.[I-].O.[Cs]123456([O]7[Ni]89[O]1c1c([O]3C)cccc1C=[N]8C[C@H]([N]9=Cc1c7c([O]2C)ccc1)C)[O]1[Ni]23[O]4c4c([O]6C)cccc4C=[N]3[C@@H](C[N]2=Cc2c1c([O]5C)ccc2)C.[I-].O
• Title of publication: Adduct Formation between Alkali Metal Ions and Divalent Metal Salicylaldimine Complexes Having Methoxy Substituents. A Structural Investigation
• Authors of publication: D. Cunningham; P. McArdle; M. Mitchell; N. Ní Chonchubhair; M. O'Gara; Federico Franceschi; Carlo Floriani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1639 - 1649
• a: 15.752 ± 0.003 Å
• b: 23.276 ± 0.008 Å
• c: 25.206 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9242 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No