Information card for entry 7041509

Structure parameters

• Formula: C100 H118 Cl10 Cu8 N16 O42
• Calculated formula: C100 H118 Cl10 Cu8 N16 O42
• SMILES: c12[n]3c(nc(n1)N(Cc1ccccc1)Cc1ccccc1)[NH]1Cc4[n](cccc4)[Cu]41([OH]1[Cu]53([OH][Cu]36([n]7c8nc(nc7[NH]7Cc9[n](cccc9)[Cu]97([OH]3[Cu]3([OH]6[Cu]6(OCl(=O)(=O)=O)([NH]8Cc7[n]6cccc7)[O]=C(O3)c3ccccc3)([O]=C(O9)c3ccccc3)OCl(=O)(=O)=O)[OH]C(C)C)N(Cc3ccccc3)Cc3ccccc3)[OH]5)[OH]3[Cu]1([O]=C(O4)c1ccccc1)(OCl(=O)(=O)=O)OC(=[O][Cu]13([NH]2Cc2[n]1cccc2)OCl(=O)(=O)=O)c1ccccc1)[OH]C(C)C.C(C)(C)O.C(Cl)Cl.Cl(=O)(=O)(=O)[O-].C(C)(C)O.C(Cl)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: The synthesis of three new Cu5, Cu8 and Cu12 clusters via the use of a semi-flexible aminotriazine-based bis-methylpyridine ligand.
• Authors of publication: Chiang, Chun-Hung; Tzeng, Yen-Wen; Yang, Chen-I; Nakano, Motohiro; Wan, Wun-Long; Lai, Long-Li; Lee, Gene-Hsiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1237 - 1248
• a: 12.859 ± 0.0012 Å
• b: 15.819 ± 0.0015 Å
• c: 16.8926 ± 0.0016 Å
• α: 116.752 ± 0.002°
• β: 91.136 ± 0.002°
• γ: 96.267 ± 0.002°
• Cell volume: 3040.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No