Information card for entry 4326244

Structure parameters

• Formula: C48 H64 As4 Cu4 Mo12 N24 O52
• Calculated formula: C48 H52 As4 Cu4 Mo12 N24 O52
• SMILES: c1[n]2cn(n1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n](cn1)[Cu]([n]1cnn(c1)CCn1c[n]([Cu]2[OH2])cn1)[OH2])[OH2])[OH2].c1(ccccc1)[As]12=[O]3[Mo]45([O]6[Mo]78(=O)(O[Mo]9%10(=O)(=O)[O]%11[Mo]%12%13(=O)(=O)[O]%14[As]%15(c%16ccccc%16)=[O]%16[Mo]%17([O]2[Mo]2%18(O[Mo]36(=O)(=O)[O]7[As](c3ccccc3)(=[O]%18[Mo]%16([O]%172)(=O)(O%13)=O)[O]%10%12)(=O)=O)(=O)(O[Mo]23([O]1[Mo]1([O]2[Mo]2(=O)(=O)([O]1[As](c1ccccc1)(=[O]9[Mo]%11%14(=O)(O2)=O)[O]48)[O]%153)(=O)(O5)=O)(=O)=O)=O)=O)(=O)=O.O.O
• Title of publication: First Three-Dimensional Inorganic-Organic Hybrid Material Constructed From an "Inverted Keggin" Polyoxometalate and a Copper(I)-Organic Complex
• Authors of publication: Bo Liu; Zhen-Tao Yu; Jin Yang; Wu Hua; Ying-Ying Liu; Jian-Fang Ma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8967 - 8972
• a: 18.3083 ± 0.0001 Å
• b: 18.3083 ± 0.0001 Å
• c: 13.5804 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4552.07 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No