Information card for entry 7213794

Structure parameters

• Formula: C67 H66 N12 Ni4 O20
• Calculated formula: C67 H66 N12 Ni4 O20
• SMILES: [Ni]1234(Oc5ccc(N(=O)=O)cc5C=[N]1c1ccccc1C[O]12[Ni]256(Oc7c(cc(cc7)N(=O)=O)C=[N]2c2c(C[O]75[Ni]58([N](c9ccccc9C[O]468)=Cc4c(O5)ccc(N(=O)=O)c4)([OH]C)[O]43[Ni]317([N](=Cc1cc(ccc1O3)N(=O)=O)c1c(C4)cccc1)[OH]C)cccc2)[OH]C)[OH2].N#CC.CC#N.C(#N)C.CC#N
• 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: 26.43 ± 0.0019 Å
• b: 15.9077 ± 0.0011 Å
• c: 35.039 ± 0.003 Å
• α: 90°
• β: 109.497 ± 0.001°
• γ: 90°
• Cell volume: 13887.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No