Information card for entry 4064984

Structure parameters

• Formula: C88.75 H61.5 Cl5.5 Fe8 Ni2 O24 P4 S8 Se4
• Calculated formula: C88.75 H50 Cl5.5 Fe8 Ni2 O24 P4 S8 Se4
• SMILES: [Se]12[Fe]3([Fe]1([S]=C3S[Ni]1([P](c3ccccc3)(c3ccccc3)C=C[P]1(c1ccccc1)c1ccccc1)SC1[Fe]3([Se]([Fe]3([S]=1)(C#[O])(C#[O])C#[O])CCC[Se]1[Fe]3([Fe]1([S]=C3S[Ni]1([P](c3ccccc3)(c3ccccc3)C=C[P]1(c1ccccc1)c1ccccc1)SC1[Fe]3([Se]([Fe]3([S]=1)(C#[O])(C#[O])C#[O])CCC2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClCCl.ClCCl.ClCCl.[Cl-].[Cl-].ClCCl
• 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: 18.065 ± 0.004 Å
• b: 23.361 ± 0.005 Å
• c: 27.578 ± 0.006 Å
• α: 90°
• β: 90.06 ± 0.03°
• γ: 90°
• Cell volume: 11638 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No