Information card for entry 7114448

Structure parameters

• Formula: C36 H68 Cl2 N6 Ni4 O24
• Calculated formula: C36 H66 Cl2 N6 Ni4 O24
• SMILES: C1CC[N]23CCC[N]41CCC1[O]5[Ni]624([O]=C2[O]4[Ni]785([O]6C(=O)CC3)[O]3C(=O)CC[N]56CCC[N]9(CCC5)CCC5[O]8[Ni]369([O]=C3[O]7[Ni]64([O]=1)([N]1(CC3)CCC[N]6(CCC1)CC2)[O]=5)[OH2])[OH2].[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: First tetrameric NiII cluster with planar triangular topology exhibiting ferromagnetic pathways
• Authors of publication: Du, Miao; Bu, Xian-He; Guo, Ya-Mei; Zhang, Lei; Liao, Dai-Zheng; Ribas, Joan
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1478
• a: 24.253 ± 0.007 Å
• b: 12.158 ± 0.004 Å
• c: 8.378 ± 0.002 Å
• α: 90°
• β: 98.557 ± 0.004°
• γ: 90°
• Cell volume: 2442.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No