Information card for entry 7213795

Structure parameters

• Formula: C56 H84 N4 Ni4 O16
• Calculated formula: C56 H84 N4 Ni4 O16
• SMILES: [Ni]1234(Oc5c(C=[N]2[C@H](C[O]21[Ni]167([N]([C@H](C(C)C)C[O]87[Ni]79([N](=Cc%10c(O7)c(OC)ccc%10)[C@@H](C[O]369)C(C)C)([OH]C)[O]34[Ni]428(Oc2c(C=[N]4[C@H](C3)C(C)C)cccc2OC)[OH]C)=Cc2c(O1)c(OC)ccc2)[OH]C)C(C)C)cccc5OC)[OH]C.[Ni]1234(Oc5c(C=[N]2[C@@H](C[O]21[Ni]167([N]([C@@H](C(C)C)C[O]87[Ni]79([N](=Cc%10c(O7)c(OC)ccc%10)[C@H](C[O]369)C(C)C)([OH]C)[O]34[Ni]428(Oc2c(C=[N]4[C@@H](C3)C(C)C)cccc2OC)[OH]C)=Cc2c(O1)c(OC)ccc2)[OH]C)C(C)C)cccc5OC)[OH]C
• Title of publication: Polynuclear coordination compounds: a magnetostructural study of ferromagnetically coupled Ni4O4 cubane core motif
• Authors of publication: Karmakar, Sibasree; Khanra, Sumit
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2371
• a: 14.3328 ± 0.0017 Å
• b: 16.1942 ± 0.0019 Å
• c: 16.976 ± 0.002 Å
• α: 71.996 ± 0.002°
• β: 68.484 ± 0.002°
• γ: 66.013 ± 0.002°
• Cell volume: 3289.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No