Information card for entry 8000229

Structure parameters

• Chemical name: hexa-aqua-nickel(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate
• Formula: C16 H38 N4 Ni O12 S2
• Calculated formula: C16 H38 N4 Ni O12 S2
• Title of publication: First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties.
• Authors of publication: N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin
• Journal of publication: Chemical Physics Letters
• Year of publication: 2016
• Journal volume: 653
• Journal issue: 0
• Pages of publication: 54 - 59
• a: 18.5264 ± 0.001 Å
• b: 17.9056 ± 0.001 Å
• c: 8.901 ± 0.0005 Å
• α: 90°
• β: 114.856 ± 0.001°
• γ: 90°
• Cell volume: 2679.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes