Information card for entry 7032777

Structure parameters

• Formula: C96 H66 Mo12 N18 O58 P Ru3 Zn2
• Calculated formula: C96 H66 Mo12 N18 O58 P Ru3 Zn2
• SMILES: C1(=O)c2cc[n]3c(c2)c2cc(C(=O)O[Zn]4(OC(=O)c5cc[n]6c(c7cc(C(=O)O[Zn](O1)(OC(=O)c1cc[n]8c(c9cc(C(=O)O4)cc[n]9[Ru]498([n]8ccccc8c8[n]9cccc8)[n]8ccccc8c8[n]4cccc8)c1)[OH2])cc[n]7[Ru]146([n]6ccccc6c6[n]4cccc6)[n]4ccccc4c4[n]1cccc4)c5)[OH2])cc[n]2[Ru]123([n]3ccccc3c3[n]2cccc3)[n]2c(c3cccc[n]13)cccc2.O=[Mo]12345O[Mo]6789([O]%10%11[P]%12%13%14%15%16%17[O]%182[Mo]2%19%20(O3)(=O)O[Mo]3%21%22%23([O]%24%25%13[Mo]%13%26%27(=O)(O[Mo]%28%18(=O)(O4)(O%19)[O]%16%27[Mo]4%16([O]%18%19%12[O]58%15[Mo]%19(O1)(O9)(O[Mo]15%18(O[Mo]8%10(=O)(O[Mo]%24(=O)(O%26)(O%22)([O]%1418)O5)(O[Mo]%11(O%21)(O2)(=O)(O7)[O]%17%20%23%25)O6)(O%16)=O)(O4)=O)(O%13)(O%28)=O)O3)=O)=O
• Title of publication: A nanosized heterometallic {Zn2Ru3} coordination cage templated by various polyoxometalates.
• Authors of publication: Wang, Lei; Liu, Jun-Feng; Yang, Weiting; Yi, Fei-Yan; Dang, Song; Sun, Zhong-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17244 - 17247
• a: 23.6889 ± 0.0003 Å
• b: 23.6889 ± 0.0003 Å
• c: 48.707 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23670.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No