Information card for entry 2016718

Structure parameters

• Chemical name: trans-Tetraaquadichloridonickel(II)‒piperazine-2,5-dione (1/1)
• Formula: C4 H14 Cl2 N2 Ni O6
• Calculated formula: C4 H14 Cl2 N2 Ni O6
• SMILES: [OH2][Ni]([OH2])(Cl)([OH2])([OH2])Cl.C1(=O)CNC(=O)CN1
• Title of publication: Three-dimensional frameworks built from piperazine-2,5-dione and simple metal salts (<i>M</i> = Co, Ni, Cu and Ag)
• Authors of publication: Sarangarajan, Thanjavur R.; Krishnamoorthy, Belli S.; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m286 - m291
• a: 9.4844 ± 0.0004 Å
• b: 6.6616 ± 0.0003 Å
• c: 9.9975 ± 0.0004 Å
• α: 90°
• β: 114.629 ± 0.0018°
• γ: 90°
• Cell volume: 574.19 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes