Information card for entry 7000378

Structure parameters

• Formula: C28 H111 Hf3 N7 O82 P2 W18
• Calculated formula: C16 Hf3 N4 O79 P2 W18
• SMILES: CC[NH2+]CC.CC[NH2+]CC.O=[W]123O[W]45(=O)O[W]67(=O)(O1)O[W]189(=O)O[W]%10(O5)(=O)O[W]5(O4)(=O)O[W]4%11(O2)(=O)O[W]2(O3)(=O)O[W](O6)(=O)(O1)(=[O][Hf]136(O[Hf]%12%13([O]=4)([O]=5)[O]=[W]45%14(O[W]%15%16%17(=O)O[W]%18%19(=O)O[W]%20(=O)(O%15)O[W]%15(=O)(O[W](O%18)(=O)(O[W]%18(O%19)(=O)O[W](O%16)(=O)(O4)(=[O][Hf]([O]=%10)([O]=8)(O1)([O]=%18)O%12)[O]=P(O%15)(O%14)O%17)=[O]6)(O[W](O%20)(=O)(O5)=[O]%13)=[O]3)=O)[O]=2)[O]=P(O%11)(O9)O7.O.O.O.O.CC[NH2+]CC.CC[NH2+]CC.O.O.O.O
• Title of publication: Sandwich-type HfIV and ZrIVcomplexes composed of tri-lacunary Keggin polyoxometalates: structure of [M3(μ-OH)3(A-α-PW9O34)2]9− (M = Hf and Zr)
• Authors of publication: Saku, Yoshio; Sakai, Yoshitaka; Shinohara, Akira; Hayashi, Kunihiko; Yoshida, Shoko; Kato, Chika N.; Yoza, Kenji; Nomiya, Kenji
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 805 - 813
• a: 29.244 ± 0.006 Å
• b: 36.649 ± 0.007 Å
• c: 38.215 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 40957 ± 14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No