Information card for entry 7020694

Structure parameters

• Formula: C86 H104 Cu2 N12 Ni30 O34
• Calculated formula: C86 H104 Cu2 N12 Ni30 O34
• SMILES: [C]123456[Ni]789%10%11%12%13%14%15%16%17[C]%18%19%20%21%22[Ni]%23%24%25%26%278(C#[O])[Cu]8%28%297([N]#CC)[Ni]7%30%31%32%10%19%23(C#[O])[C]%10(=O)[Ni]%19%23%33%34%35%369%187[Ni]79%18%37%38%39%40%41%11[C]%11([Ni]%42%431%1289(C#[O])([Ni]1892%13%24%28(C#[O])C(=O)[Ni]2%12%13%24%28%44%16%269[Ni]9%16%26%45%46%47%48%49%503%14%18[Ni]3%14%18%51%525%37%43C(=O)[Ni]54%421%14(C#[O])C(=O)[Ni]146829%185[Ni]2568%26%52(C#[O])[Ni]9%14%18%38%16%51(C(=O)[Ni]%16%26%37%38%42%14([C]%14%43%4529[Ni]29%45%51%13%4646([C]4(=O)[Ni]6%138%26%142(C#[O])(C5=O)[Cu]258%16([N]#CC)[Ni]%14%16%26%46%52%53%47%37%4396[C]69%37%43%47[Ni]%54%55%56%57%582%16(C#[O])[C]2([Ni]%16%59%24%48%45%14%54(C%12=O)([Ni]%12%14%24%45%17%20%34%41%28%50%529[Ni]9%17%33%40%49%18%42%46(C7=O)C(=O)[Ni]7%385%266%559(C#[O])[Ni]569%37%56(C#[O])C(=O)[Ni]%18%20%26%43%57%16%126C(=O)[Ni]%21%27%44%59%24%20(C%25=O)[Ni]%22%32%36%45%26(C#[O])(C%31=O)[Ni]%35%47%14%1779%18(C5=O)C%23=O)[Ni]%514%138%53%582C#[O])=O)C1=O)C#[O])C3=O)[Ni]%15%29%30%10%19%39%11C#[O])=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC.N#CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC.N#CC
• Title of publication: Ni-Cu tetracarbide carbonyls with vacant Ni(CO) fragments as borderline compounds between molecular and quasi-molecular clusters.
• Authors of publication: Bernardi, Alessandro; Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 407 - 421
• a: 14.442 ± 0.004 Å
• b: 15.224 ± 0.005 Å
• c: 15.864 ± 0.005 Å
• α: 93.38 ± 0.004°
• β: 111.54 ± 0.004°
• γ: 112.544 ± 0.004°
• Cell volume: 2914.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No