Information card for entry 4115655

Structure parameters

• Formula: C54 H114 N6 O3 Re6 Se8
• Calculated formula: C50 N9 O3 Re6 Se8
• Title of publication: Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4- Clusters: Adjusting Porosity via Charge Balance
• Authors of publication: Miriam V. Bennett; Laurance G. Beauvais; Matthew P. Shores; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 8022 - 8032
• a: 15.5294 ± 0.0009 Å
• b: 20.5554 ± 0.0011 Å
• c: 13.9577 ± 0.0007 Å
• α: 90°
• β: 91.62 ± 0.002°
• γ: 90°
• Cell volume: 4453.7 ± 0.4 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.1713
• Goodness-of-fit parameter for all reflections: 0.917
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No