Information card for entry 7101757

Structure parameters

• Formula: C108 H257 N15 Na2 Ni16 O89
• Calculated formula: C108 H209 N15 Na2 Ni16 O89
• SMILES: [Ni]12345[O]67[Ni]89([N](CC7)(CC[OH]8)C)([O]72[Ni]28([O]%101[Ni]1%116([N](CC%10)(CC[OH]1)C)[O]=C([O]4[Na]14([O]3C(=[O]9)C)([O]5C(=[O]8)C)[O]3[Ni]5689[O]%10%12[Ni]%13([N](CC%12)(CC[OH]%13)C)([O]%126[Ni]6([O]%135[Ni]5%10([N](CC%13)(CC[OH]5)C)([O]=C([O]18)C)[O]=CO[Ni]158%10[O]%13%14[Ni]%15%16%17%18[O]1([Ni]1%19%20([O]%15([Ni]%15%13([N](CC%14)(CC[OH]%15)C)(OC(=O)C)[O]=C([O]%16[Na]%13%14([O]%17C(=[O]%10)C)([O]%18C(=[O]%20)C)[O]%10[Ni]%15%16%17%18[O]%20%21[Ni]%22([N](CC%21)(CC[OH]%22)C)([O]%21%16[Ni]%16([O]%22%15[Ni]%15%20([N](CC%22)(CC[OH]%15)C)([O]=C([O]%13%17)C)[O]=CO%11)([N](CC%21)(CC[OH]%16)C)(OC(=O)C)[O]=C([O]%14%18)C)(OC(=O)C)[O]=C%10C)C)CC[N]1(CC[OH]%19)C)OC(=O)C)CC[N]5(CC[OH]8)C)([N](CC%12)(CC[OH]6)C)(OC(=O)C)[O]=C([O]49)C)(OC(=O)C)[O]=C3C)C)([N](CC7)(CC[OH]2)C)OC(=O)C)OC(=O)C.N#CC.N#CC.N#CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A one-pot synthesis of a paramagnetic high-nuclearity nickel(II) cluster: an octadecanuclear Ni(II)16Na(I)2 metal aggregate.
• Authors of publication: Biswas, Biplab; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 10
• Pages of publication: 1059 - 1061
• a: 19.3308 ± 0.0006 Å
• b: 26.0589 ± 0.0008 Å
• c: 36.1281 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18199.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No