Information card for entry 4316974

Structure parameters

• Formula: C45 H34 Cl2 Fe4 N0 Ni O12 P2 S6
• Calculated formula: C45 H34 Cl2 Fe4 Ni O12 P2 S6
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[S]=C1[Fe]3([Fe](S1)([S]3CCCC[S]1[Fe]3([Fe]1(C#[O])(C#[O])(C#[O])C(=[S]2)S3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Synthetic and Structural Investigations of Linear and Macrocyclic Nickel/Iron/Sulfur Cluster Complexes
• Authors of publication: Li-Cheng Song; Yu-Long Li; Ling Li; Zhen-Chao Gu; Qing-Mei Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10174 - 10182
• a: 12.002 ± 0.002 Å
• b: 12.612 ± 0.003 Å
• c: 18.554 ± 0.004 Å
• α: 84.05 ± 0.03°
• β: 80.08 ± 0.03°
• γ: 70.43 ± 0.03°
• Cell volume: 2603.5 ± 1.1 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: 0.048
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No