Information card for entry 7026611

Structure parameters

• Formula: C48 H80 Br4 N24 Ni8 O26
• Calculated formula: C48 H44 Br4 N24 Ni8 O26
• SMILES: c1cccc2C(=[N]3O[Ni]456([n]7ccccc7C7[N]84[O]4[Ni]9([N]([O]%10[Ni]4%11([n]4ccccc4C4=[N]%11[O]5[Ni]3(N4)[n]12)([OH2])[N]12[O]3[Ni]45[N]([O]6[Ni]683([n]3ccccc3C3=[N]6[O]6[Ni]8(N3)[n]3ccccc3C(=[N]8O[Ni]26%10([n]2ccccc2C1=[NH]4)[OH2])N)[OH2])=C(c1[n]5cccc1)N)=C(c1[n]9cccc1)N)[NH]=7)[OH2])N.[Br-].[Br-].O.O.O.O.O.O.O.[Br-].[Br-].O.O.O.O.O.O.O
• Title of publication: Ferromagnetic coupling in oximato-bridged multi-decker Ni(II) clusters.
• Authors of publication: Kou, Hui-Zhong; An, Guang-Yu; Ji, Cong-Min; Wang, Bing-Wu; Cui, Ai-Li
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9604 - 9610
• a: 12.313 ± 0.003 Å
• b: 12.909 ± 0.003 Å
• c: 13.706 ± 0.003 Å
• α: 100.29 ± 0.03°
• β: 111.88 ± 0.03°
• γ: 97.79 ± 0.03°
• Cell volume: 1939.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2844
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.3025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No