Information card for entry 4334348

Structure parameters

• Formula: C64 H76 Cl2 Cu N16 Ni4 O16
• Calculated formula: C64 H76 Cl2 Cu N16 Ni4 O16
• SMILES: [N]12=Cc3c(cccc3)O[Ni]342[N]2(C5[N]6(CC[NH]7CC[N]8[Ni]967([O]3(c3c5cccc3)[Cu]3([N]9=N#N)[N](=N#N)[Ni]5679[N]%10%11CC[NH]6CC[N]5=Cc5c(cccc5)[O]9[Ni]569[N](CC[N]5(C%10c5c([O]376)cccc5)CC%11)=Cc3c(O9)cccc3)[O]4c3ccccc3C=8)CC2)CC1.[O-]Cl(=O)(=O)=O.O=C(C)C.[O-]Cl(=O)(=O)=O.O=C(C)C
• Title of publication: Stepwise Formation of a Pentanuclear Ni4Cu Heterometallic Complex Exhibiting a Vertex-Sharing Defective Double-Cubane Core and Diphenoxo- and Phenoxo/Azide Bridging Groups: A Magnetostructural and DFT Theoretical Study
• Authors of publication: Koushik Pramanik; Pijush Malpaharia; Antonio J. Mota; Enrique Colacio; Babulal Das; F. Lloret; Swapan K. Chandra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3995 - 4001
• a: 12.113 ± 0.0009 Å
• b: 12.7063 ± 0.0009 Å
• c: 13.1498 ± 0.0009 Å
• α: 97.109 ± 0.004°
• β: 95.005 ± 0.004°
• γ: 118.087 ± 0.004°
• Cell volume: 1747.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No