Information card for entry 7216122

Structure parameters

• Common name: [Ni(bpta)(H2O)2(adc)].2H2O
• Formula: C20 H29 N3 Ni O8
• Calculated formula: C20 H29 N3 Ni O8
• SMILES: [Ni]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(C)(C)C)([OH2])([OH2])OC(=O)C#CC(=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: 13.9083 ± 0.0006 Å
• b: 17.7966 ± 0.0007 Å
• c: 18.4094 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4556.7 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No