Information card for entry 7216121

Structure parameters

• Common name: [Ni(bpta)(CH3COO)2(H2O)].H2O
• Formula: C20 H31 N3 Ni O6
• Calculated formula: C20 H31 N3 Ni O6
• SMILES: [Ni]12([n]3ccccc3C[N]1(C(C)(C)C)Cc1[n]2cccc1)(OC(=O)C)(OC(=O)C)[OH2].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: 8.362 ± 0.002 Å
• b: 9.211 ± 0.003 Å
• c: 14.892 ± 0.004 Å
• α: 100.999 ± 0.019°
• β: 94.355 ± 0.017°
• γ: 97.503 ± 0.017°
• Cell volume: 1110.3 ± 0.5 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No