Information card for entry 4328472

Structure parameters

• Formula: C45 H114 Cl20 N12 Se13 Zn14
• Calculated formula: C45 H114 Cl20 N12 Se13 Zn14
• SMILES: [Zn]12(Cl)[Se]3[Zn]45[Se]6[Zn]7(Cl)[Se]([Zn]89[Se]%10[Zn]%11%12[Se]%13[Zn]%14([Se]7[Zn]7%10[N](C)(C)CC[N]7(C)C)[Se]([Zn]7%10[Se]([Zn]([Se]1[Zn]1([Se]47)[N](C)(C)CC[N]1(C)C)([Se]%11[Zn]1([Se]28)[N](C)(C)CC[N]1(C)C)[Se]59%12%14%10)[Zn]1%13[N](C)(C)CC[N]1(C)C)[Zn]16[N](C)(C)CC[N]1(C)C)[Zn]13[N](C)(C)CC[N]1(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: 13.5553 ± 0.0002 Å
• b: 13.7348 ± 0.0002 Å
• c: 28.9568 ± 0.0004 Å
• α: 99.474 ± 0.0007°
• β: 92.715 ± 0.0007°
• γ: 93.147 ± 0.0008°
• Cell volume: 5300.89 ± 0.13 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: 0.1008
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No