Information card for entry 7216123

Structure parameters

• Common name: [Ni4(bpta)4(fumarate)4(H2O)4].4H2O
• Formula: C80 H108 N12 Ni4 O24
• Calculated formula: C80 H108 N12 Ni4 O24
• SMILES: [n]12c(cccc1)C[N]1(C(C)(C)C)Cc3[n](cccc3)[Ni]321(OC(=O)C=CC(=O)O[Ni]12([n]4c(C[N]1(Cc1[n]2cccc1)C(C)(C)C)cccc4)([OH2])OC(=O)C=CC(=O)O[Ni]12([n]4c(cccc4)C[N]1(C(C)(C)C)Cc1[n]2cccc1)(OC(=O)C=CC(=O)O[Ni]12([n]4c(C[N]1(Cc1[n]2cccc1)C(C)(C)C)cccc4)([OH2])OC(=O)C=CC(=O)O3)[OH2])[OH2].O.O.O.O
• Title of publication: Tuning the formation of dicarboxylate linker-assisted supramolecular 1D chains and squares of Ni(ii) using coordination and hydrogen bonds
• Authors of publication: Khullar, Sadhika; Gupta, Vijay; Mandal, Sanjay K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 5705
• a: 9.1706 ± 0.0009 Å
• b: 14.658 ± 0.0012 Å
• c: 16.5447 ± 0.0016 Å
• α: 75.264 ± 0.005°
• β: 83.445 ± 0.006°
• γ: 87.664 ± 0.006°
• Cell volume: 2136.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No