Information card for entry 4516089

Structure parameters

• Common name: [Ni2(Hhissal)2(adi)(H2O)2].8H2O
• Formula: C32 H56 N6 Ni2 O20
• Calculated formula: C32 H56 N6 Ni2 O20
• SMILES: [C@H]12[NH]3Cc4c([OH][Ni]3([n]3c(C1)c[nH]c3)(OC(=O)CCCCC(=O)O[Ni]135([NH]([C@H](C(=O)O3)Cc3[n]1c[nH]c3)Cc1ccccc1[OH]5)[OH2])([OH2])OC2=O)cccc4.O.O.O.O.O.O.O.O
• Title of publication: Encapsulation of a Water Octamer Chain in a Chiral 2D Sheetlike Supramolecular Coordination Network Composed of Dinickel-Dicarboxylate Subunits.
• Authors of publication: Kumar, Navnita; Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 11062 - 11070
• a: 20.1803 ± 0.0008 Å
• b: 6.2496 ± 0.0003 Å
• c: 17.1447 ± 0.0008 Å
• α: 90°
• β: 100.701 ± 0.002°
• γ: 90°
• Cell volume: 2124.67 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No