Information card for entry 4328374

Structure parameters

• Formula: As2 Fe5 H96 Mo21 N17 O96
• Calculated formula: As2 Fe5 Mo21 N2 O111
• SMILES: [As]12[O]34[Mo]567([O]8[Mo]93([O]3[Mo]%10%11([O]%12[Mo]%13%14(O[Fe]%15%16%17(O[Mo]%18%19%20(O[Mo]%21%22(O[Mo]%23%24%25([O]%26[Mo]%27%28%29([O]%30[Mo]%31%32([O]%33%27[Fe]%27([O]%18%21%23)[O]%16[Fe](O%31)(O[Mo]%33(O%32)(O%29)(O[Fe]%16%18%21(O%28)O[Mo]%23%28%29([O]%31[Mo]%32%33%34([O]%35%36[As]%37[O]%18[Fe](O%24)([O]%27%16)(O%22)(O[Mo]%36(O[Mo]%16%35([O]%18[Mo]%22([O]%23[Mo]%31%18([O]%33%16)(=O)=O)(=O)([O]%29%37[Mo](O%28)(=O)(O%21)(=O)O%22)=O)(=O)=O)(O%32)(=O)=O)O%34)=O)=O)=O)([O]1%17)(O7)O[Mo]4(=O)(O6)(O9)=O)([O]%19[Mo]%26%30(=O)(=O)[O]%20%25)=O)=O)=O)(O%15)=O)=O)O[Mo](O%13)(=O)(O%10)(=O)[O]2%11%14)([O]5[Mo]83%12(=O)=O)=O)(=O)=O)(=O)=O)=O.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Double Sandwich Polyoxometalate and Its Fe(III) Substituted Derivative, [As2Fe5Mo21O82]17- and [As2Fe6Mo20O80(H2O)2]16-
• Authors of publication: Xiangqian Dong; Yanping Zhang; Bin Liu; Yanzhong Zhen; Huaiming Hu; Ganglin Xue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2318 - 2324
• a: 19.5756 ± 0.0018 Å
• b: 26.105 ± 0.002 Å
• c: 23.47 ± 0.002 Å
• α: 90°
• β: 106.563 ± 0.001°
• γ: 90°
• Cell volume: 11496 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No