Information card for entry 7210723

Structure parameters

• Common name: Hexahydrated diketopiperazinediacetato dinickel hydrate
• Formula: C16 H34 N4 Ni2 O17
• Calculated formula: C16 H34 N4 Ni2 O17
• SMILES: C1(=O)C[N]23CC(=O)N(CC3)CC(=O)O[Ni]3([N]4(CC(=O)O3)CC(=O)N(CC4)CC(=O)O[Ni]2(O1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].O
• Title of publication: Conversions between dimeric and polymeric ketopiperazinediacetato complexes constructed by water-layers
• Authors of publication: Yang, Yu-Chen; Jiang, Xue; Zhou, Zhao-Hui
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 7999
• a: 20.2101 ± 0.0014 Å
• b: 6.2209 ± 0.0005 Å
• c: 20.2424 ± 0.0015 Å
• α: 90°
• β: 104.9 ± 0.008°
• γ: 90°
• Cell volume: 2459.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No