Information card for entry 2018964

Structure parameters

• Chemical name: Dicyanido(2,3,4,6,7,9,10,11-octahydropyrimido[2',1':3,4]pyrazino[1,2-<i>a</i>]pyrimidine)nickel(II) hemihydrate
• Formula: C12 H17 N6 Ni O0.5
• Calculated formula: C12 H17 N6 Ni O0.5
• Title of publication: Crystal structure and thermal properties of a square-planar Ni^II^ complex of cyanide and a tricyclic bis-amidine ligand formed <i>in situ</i> under solvothermal conditions
• Authors of publication: Stolárová, Monika; Černák, Juraj; Tomás, Milagros; Falvello, Larry R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 565 - 568
• a: 20.412 ± 0.0004 Å
• b: 7.173 ± 0.0002 Å
• c: 17.8858 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2618.75 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes