Information card for entry 7044448

Structure parameters

• Formula: C201 H201 Br Cu18 K N45 O48
• Calculated formula: C192 H168 Br Cu18 K N42 O39
• SMILES: c12ccccc1C=[N]1N3C([C@@H]4[O]5[Cu]63([N](N3[Cu]785[O]5[C@H]4C(=O)N4[N]9[Cu]%10(Oc%11c(C=9)cccc%11)(N9C([C@@H]%11[O]%10[Cu]%1054[Br]457([Cu]7%12%13[O]%14[C@H]%15C%16N([N]%17=Cc%18c(O[Cu]%17([O]=%16)([n]%16ccccc%16)[n]%16ccccc%16)cccc%18)[Cu]%16%14[N](=Cc%14ccccc%14O%16)N%12C(=O)[C@H]%12[C@H]%14[O]%16[Cu]%17([N](=Cc%18ccccc%18O%17)N%17C(=O)[C@H]%18[C@H]%19[O]%20[Cu]%21([N](=Cc%22ccccc%22O%21)N%21C(=O)[C@@H]%15[O]7[Cu]5%20%21[O]%18[Cu]4%16%17[O]%13%12)N4[N]5=Cc7c(O[Cu]5(O[C@@H]%194)([n]4ccccc4)[n]4ccccc4)cccc7)N4[N]5=Cc7c(O[Cu]5([O]=C%144)([n]4ccccc4)[n]4ccccc4)cccc7)[Cu]457N([N]%12[Cu]%13(N%14C([C@H]([O]4%13)[C@@H]([O]87)C3=O)=[O][Cu]3([N]%14=Cc4c(cccc4)O3)([n]3ccccc3)[n]3ccccc3)([n]3ccccc3)Oc3c(C=%12)cccc3)C(=O)[C@@H]%11[O]%105)=[O][Cu]3([N]9=Cc4c(cccc4)O3)([n]3ccccc3)[n]3ccccc3)[n]3ccccc3)=Cc3ccccc3O6)[n]3ccccc3)=[O][Cu]1([n]1ccccc1)([n]1ccccc1)O2.[K]([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: High-nuclearity heterometallic clusters with both anion and cation sandwiched by planar cluster units: synthesis, structure and properties
• Authors of publication: Chen, Zilu; Shen, Yanling; Li, Lingling; Zou, Hua-Hong; Fu, Xiaoxiao; Liu, Ziyuan; Wang, Kai; Liang, Fupei
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 30.9 ± 0.5 Å
• b: 30.9 ± 0.5 Å
• c: 19.2466 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15915 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No