Information card for entry 4078603

Structure parameters

• Formula: C74 H80 Co6 N4 Ni22 O36
• Calculated formula: C74 H80 Co6 N4 Ni22 O36
• SMILES: [C]1234567[Ni]89%10%11%12%13%14%15%16C(=O)[Co]%17%18%19%20%16([C]%16%21%22%23%24%12[Ni]%12%25%26%27%28%29%30%31%3229[Ni]29%33%34%35%361(C#[O])[Ni]1%373%10(C#[O])(C8=O)[Co]38%1042(C#[O])C(=O)[Ni]25%1113(C#[O])C(=O)[Ni]1345%116%14%21%272[C]26%14%21%27%38[Ni]%39%40%41%42%43%44%45%461[C]1%47%48%49%50%12[Ni]%12%51%52%53%54%55%56%57%41[C]%41%58%59%60%61%62[Ni]%63%64%65%66%67%68%69%281%52[C]1%28%52%70%259[Ni]9%25%71%13%18%16%26%64(C(=O)[Ni]%13%16%18%26%20%23%58%669C(=O)[Co]9%20%23%61%26(C#[O])C(=O)[Ni]%57%62%69%23(C#[O])(C%63=O)[Ni]%23%54%60%20(C#[O])(C%51=O)[Ni]%20%26%512%41%139(C#[O])[Ni]29%19%2236%16(C(=O)[Co]36%27%519(C#[O])C(=O)[Ni]%11%38%466(C#[O])[Ni]%21%44%55%23%263(C#[O])(C%40=O)[Ni]%24%315%14%43%49%53%59%67%18%202)C%17=O)C(=O)[Ni]2%15%32%35%37%28%25(C#[O])[Co]35%36%52(C(=O)[Ni]69%29%33%47%6513C(=O)[Co]%45%50%569(C%12=O)(C#[O])[Ni]7%30%34%104%42%486(C%39=O)C8=O)(C#[O])C(=O)[Ni]%68%70%7125C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Bimetallic Nickel‒Cobalt Hexacarbido Carbonyl Clusters [H6‒nNi22Co6C6(CO)36]n−(n= 3‒6) Possessing Polyhydride Nature and Their Base-Induced Degradation to the Monoacetylide [Ni9CoC2(CO)16‒x]3‒(x= 0, 1)
• Authors of publication: Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4593
• a: 18.233 ± 0.002 Å
• b: 21.495 ± 0.003 Å
• c: 24.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9453 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No