Information card for entry 7035024

Structure parameters

• Formula: C120 Cl8 Fe Mn4 N7 O70 Si2 W18
• Calculated formula: C120 Cl8 Fe Mn4 N7 O70 Si2 W18
• SMILES: [W]1234([O]5[Fe]6789[O]%10[W]%11%12(=O)(O1)O[W]1%13%14(O[Mn]%15%16%17O[W]%18%19(=O)(O1)O[W]1%20%21(O[Mn]%22(O[W]%23(=O)(O1)(O2)[O]%20%22[Si]([O]36%11)([O]%13%15%18)[O]12[W]3(O%23)(O4)(O[W]2(O%19)(O%21)(O[W]1(O%12)(O%14)(=O)O3)=O)=O)([O]8[W]123(O[W]46([O]7%16)(O[W]78%11(O[Mn]%12%13%10O[W]%10%14(=O)(O7)O[W]7%15%16(O[Mn]%185(O[W]5(O1)(=O)(O7)[O]%15%18[Si]([O]8%12%10)([O]924)[O]12[W]4(O3)(O5)(O[W]1(O%11)(O6)(O[W]2(O%14)(O%16)(=O)O4)=O)=O)O%13)=O)=O)=O)=O)O%17)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCl)Cl.C(CCl)Cl.C(CCl)Cl.C(CCl)Cl
• 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: 14.2994 ± 0.0001 Å
• b: 20.0839 ± 0.0002 Å
• c: 34.153 ± 0.0005 Å
• α: 102.454 ± 0.0009°
• β: 96.6522 ± 0.0009°
• γ: 93.5185 ± 0.0004°
• Cell volume: 9475.28 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No