Information card for entry 4064979

Structure parameters

• Formula: C52.5 H34.5 Cl1.5 Fe4 Ni O12 P2 S4 Se2
• Calculated formula: C52.5 H34.5 Cl1.5 Fe4 Ni O12 P2 S4 Se2
• SMILES: [Se]1([Fe]2([Fe]1(C#[O])(C#[O])(C#[O])C(S2)=[S][Ni]1([S]=C2[Fe]3([Se]([Fe]3(S2)(C#[O])(C#[O])C#[O])c2ccccc2)(C#[O])(C#[O])C#[O])[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])c1ccccc1.ClC(Cl)Cl
• Title of publication: Synthetic and Structural Characterization of Linear and Macrocyclic Ni/Fe/E (E = S, Se) Cluster Complexes
• Authors of publication: Li, Ling; Song, Li-Cheng; Wang, Miao-Miao; Li, Qian-Li; Song, Hai-Bin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4899
• a: 14.75 ± 0.0014 Å
• b: 18.661 ± 0.002 Å
• c: 24.165 ± 0.003 Å
• α: 78.18 ± 0.011°
• β: 72.796 ± 0.009°
• γ: 68.781 ± 0.009°
• Cell volume: 5887.2 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No