Information card for entry 4509799

Structure parameters

• Formula: C36 H38 Cl2 N20 Ni4 O12
• Calculated formula: C36 H38 Cl2 N20 Ni4 O12
• SMILES: c1cccc2[n]1[Ni]13([n]4c[nH]cc4)([N]4=C2N[Ni]25[n]6ccccc6C(=[N]2O[Ni]2([n]6ccccc6C6=[N]2[O]3[Ni]2(N6)[n]3ccccc3C(=[N]2O1)N)([n]1c[nH]cc1)([O]45)[n]1c[nH]cc1)N)[n]1c[nH]cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Self-Assembly of Multidecker NiIIClusters from Preformed Ni4Decks
• Authors of publication: Ji, Cong-Min; Yang, Hui-Juan; Zhao, Chong-Chao; Tangoulis, Vassilis; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4607
• a: 10.444 ± 0.002 Å
• b: 11.355 ± 0.002 Å
• c: 11.697 ± 0.002 Å
• α: 101.92 ± 0.03°
• β: 101.18 ± 0.03°
• γ: 112.71 ± 0.03°
• Cell volume: 1193.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1723
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No