Information card for entry 4331341

Structure parameters

• Formula: C12 H22 N4 Ni P4 S16
• Calculated formula: C12 H22 N4 Ni P4 S16
• SMILES: [Ni]1234(S[P@@]5(=S)S[P@@](=S)(S1)S[S]2S5)S[P@@]1(=S)S[P@@](=S)(S3)S[S]4S1.n1(c[n+](cc1)C)CC.n1(c[n+](cc1)C)CC
• Title of publication: Ionothermal Synthesis of Four New Nickel Thiophosphate Anions: [Ni(P2S8)2]2-, [Ni(P3S9)(P2S8)]3-, [Ni(P3S9)2]4-, and [(NiP3S8)4(PS4)]7-
• Authors of publication: Jason A. Cody; Kenneth B. Finch; Gilbert J. Reynders; Grant C. B. Alexander; Hyung G. Lim; Christian Näther; Wolfgang Bensch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13357 - 13362
• a: 7.2317 ± 0.0005 Å
• b: 17.7138 ± 0.0009 Å
• c: 13.4488 ± 0.0009 Å
• α: 90°
• β: 93.637 ± 0.008°
• γ: 90°
• Cell volume: 1719.33 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No