Information card for entry 4118046

Structure parameters

• Common name: NiSn9-cluster
• Chemical name: NiSn9-cluster
• Formula: C60.5 H124 K3 N9 Ni O18 Sn9
• Calculated formula: C60.5 H124 K3 N9 Ni O18 Sn9
• SMILES: [Ni]12345[Sn]678[Sn]9%10[Sn]%1116[Sn]17[Sn]628[Sn]39[Sn]26[Sn]4%10%11[Sn]512.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.NCCN.NCCN.c1ccccc1C
• Title of publication: Surprising Acid/Base and Ion-Sequestration Chemistry of Sn94-: HSn93-, Ni@HSn93-, and the Sn93- Ion Revisited
• Authors of publication: F. Sanem Kocak; Domonique O. Downing; Peter Zavalij; Yiu-Fai Lam; Andrei N. Vedernikov; Bryan Eichhorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9733 - 9740
• a: 28.212 ± 0.003 Å
• b: 23.516 ± 0.003 Å
• c: 27.828 ± 0.003 Å
• α: 90°
• β: 93.5886 ± 0.0012°
• γ: 90°
• Cell volume: 18426 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No