Information card for entry 7116529

Structure parameters

• Formula: C26 H126 Cu6 Er2 N24 O97 Si2 W22
• Calculated formula: C26 H96 Cu6 Er2 N24 O92 Si2 W22
• SMILES: [Cu]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)O[W]1234[O]56[Si]78[O]9%10[W]%11%12%13(O[W]%14%159(=O)O[W]9%10(=O)(O[W]%10%16%17(O[Er]%18%19%20([OH2])(O[W]%21%22([O]%237[W](O%11)(O[W]%23(O9)(O%22)(=O)O%10)(=O)(O[W]5(O%12)(=O)(O1)O[W]6(O%14)(O2)(O[W](O%19)(=O)([O]8%17%18)(O%15)O%16)=O)O%21)(=O)O4)(O3)OC1=[O][Er]2345(O[W]678(=O)O[W]9%10(O[Cu]%11%12([NH2]CC[NH2]%11)[NH2]CC[NH2]%12)(O[W]%11%12%14(O[W]%15%17(O6)(O[W]6%18(O7)(=O)O[W]7%19%21([O]%22%23[W]%24(O%19)(O[W]%22(O%15)(O%12)(=O)O7)(=O)O[W]7%12(=O)(O[W]([O]9%11[Si]%23([O]2%12[W](O6)(O%21)(O7)(O3)=O)[O]8%17%18)(=O)(O%14)(O%10)O%24)O4)=O)=O)=O)O5)([OH2])OC1=[O]%20)=O)O%13)=O.[Cu]12([NH2]CC[NH2]2)[NH2]CC[NH2]1.[Cu]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)=O.[Cu]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)=O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.O.O.O.O
• Title of publication: Polyoxometalates-based heterometallic organic-inorganic hybrid materials for rapid adsorption and selective separation of methylene blue from aqueous solutions
• Authors of publication: Fei-Yan Yi; Wei Zhu; Song Dang; Jian-Ping Li; Dai Wu; Yun-hui Li; Zhong-Ming Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3336
• a: 43.425 ± 0.003 Å
• b: 43.548 ± 0.003 Å
• c: 25.625 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 48459 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No