Information card for entry 4115355

Structure parameters

• Chemical name: tetrakis(tetraethylammonium)bis(trispyrazoloylborate) -bis(hydrogensulfido)-mu6-sulfido-hexakis-(mu3)-sulfido -bis(mu2)-sulfido-hexa-iron-di-vanadium acetonitrile solvate
• Formula: C62 H120 B2 Fe6 N22 S11 V2
• Calculated formula: C62 H120 B2 Fe6 N22 S11 V2
• Title of publication: Rearrangement of Symmetrical Dicubane Clusters into Topological Analogues of the P Cluster of Nitrogenase: Nature's Choice?
• Authors of publication: Yugen Zhang; Jing-Lin Zuo; Hong-Cai Zhou; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 14292 - 14293
• a: 22.981 ± 0.007 Å
• b: 16.858 ± 0.005 Å
• c: 24.753 ± 0.007 Å
• α: 90°
• β: 96.441 ± 0.005°
• γ: 90°
• Cell volume: 9529 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No