Information card for entry 4328476

Structure parameters

• Formula: C45 H114 Cl20 N12 S13 Zn14
• Calculated formula: C45 H114 Cl20 N12 S13 Zn14
• SMILES: [Zn]12([S]3[Zn]45[S]6[Zn]7([S]8[Zn]9%10[S]%11[Zn]%12([S]%13[Zn]%14([S]1[Zn]6%11Cl)[S]1[Zn]6([S]%11[Zn]%15%16[S]%17[Zn]%18([S]9[Zn]%13%11S5%10%14%16[Zn]8%17[S]4[Zn]4([S]%15[Zn]31Cl)[N](C)(C)CC[N]4(C)C)[N](C)(C)CC[N]%18(C)C)[N](C)(C)CC[N]6(C)C)[N](C)(C)CC[N]%12(C)C)[N](C)(C)CC[N]7(C)C)[N](C)(C)CC[N]2(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se) Clusters
• Authors of publication: Chhatra B. Khadka; Andreas Eichhöfer; Florian Weigend; John F. Corrigan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2747 - 2756
• a: 13.461 ± 0.0019 Å
• b: 13.711 ± 0.0019 Å
• c: 28.542 ± 0.004 Å
• α: 100 ± 0.006°
• β: 93.06 ± 0.007°
• γ: 93.71 ± 0.008°
• Cell volume: 5165.7 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No