Information card for entry 2016719

Structure parameters

• Chemical name: <i>catena</i>-poly[[[<i>trans</i>-diaquacopper(II)]-di-μ-chlorido] piperazine-2,5-dione solvate]
• Formula: C4 H10 Cl2 Cu N2 O4
• Calculated formula: C4 H10 Cl2 Cu N2 O4
• SMILES: [OH2][Cu](Cl)([OH2])Cl.C1(=O)NCC(=O)NC1
• 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: 15.224 ± 0.003 Å
• b: 3.9694 ± 0.0008 Å
• c: 15.444 ± 0.004 Å
• α: 90°
• β: 94.73 ± 0.03°
• γ: 90°
• Cell volume: 930.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes