Information card for entry 7035029

Structure parameters

• Formula: C124 Cl12 N7 Ni O70 Si2 W18
• Calculated formula: C124 Cl12 N7 Ni O70 Si2 W18
• SMILES: O1[W]234(=O)O[W]56(=O)(=O)O[W]78(=O)(=O)O[W]9%10(=O)(=O)O[W]%11%12(=O)(=O)O[W]%13%14(O[Ni]%15%161(O[W]1%17%18(=O)O[W]%19%20(O%15)(=O)O[W]%15%21(=O)(=O)O[W]%22%23(=O)(=O)O[W]%24%25(=O)(=O)O[W]%26(=O)(=O)(O1)[O]%24[Si]([O]%16%17%19)([O]%15%22)[O]1%15[W]%16(O%18)(O%26)(O[W]1(O%20)(O%21)(O[W]%15(O%23)(O%25)(O%16)=O)=O)=O)[O]3%13[Si]([O]9%11)([O]57)[O]13[W]5(O4)(O6)(O[W]1(O%14)(O%12)(O[W]3(O%10)(O8)(O5)=O)=O)=O)(=O)O2.C(CCl)Cl.C(CCl)Cl.C(CCl)Cl.O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(C)CC[N+](CCCC)(CCCC)CCCC.C(CCl)Cl.C(CCl)Cl.C(CCl)Cl.O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A cascade approach to hetero-pentanuclear manganese-oxide clusters in polyoxometalates and their single-molecule magnet properties.
• Authors of publication: Suzuki, Kosuke; Sato, Rinta; Minato, Takuo; Shinoe, Masahiro; Yamaguchi, Kazuya; Mizuno, Noritaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14220 - 14226
• a: 14.6551 ± 0.0001 Å
• b: 18.7075 ± 0.0002 Å
• c: 19.0611 ± 0.0002 Å
• α: 106.87 ± 0.001°
• β: 92.204 ± 0.001°
• γ: 98.176 ± 0.001°
• Cell volume: 4932.51 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No