Information card for entry 4109559

Structure parameters

• Chemical name: (K-crypt)4(Bi4Ni4(CO)6)2*tol
• Formula: C91 H152 Bi8 K4 N8 Ni8 O36
• Calculated formula: C91 H152 Bi8 K4 N8 Ni8 O36
• SMILES: [Bi]1234[Bi]567[Bi]89%10[Bi]%111([Ni]125([Ni]68%11(C#[O])C1=O)C#[O])[Ni]14%10([Ni]379(C#[O])C1=O)C#[O].[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.Cc1ccccc1
• Title of publication: Heteroatomic Deltahedral Clusters: Synthesis and Structures of closo-[Bi3Ni4(CO)6]3-, closo-[Bi4Ni4(CO)6]2-, the Open Cluster [Bi3Ni6(CO)9]3-, and the Intermetalloid closo-[Nix@{Bi6Ni6(CO)8}]4-
• Authors of publication: Jose M. Goicoechea; Michael W. Hull; Slavi C. Sevov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7885 - 7893
• a: 11.7566 ± 0.0018 Å
• b: 48.054 ± 0.007 Å
• c: 22.508 ± 0.003 Å
• α: 90°
• β: 90.448 ± 0.002°
• γ: 90°
• Cell volume: 12716 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No