Information card for entry 4104808

Structure parameters

• Common name: [Fe(pz)Ni(CN)4].2H2O
• Formula: C8 H8 Fe N6 Ni O2
• Calculated formula: C8 H4 Fe N6 Ni O1.998
• Title of publication: Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material
• Authors of publication: Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10998 - 11009
• a: 7.1139 ± 0.0003 Å
• b: 6.9109 ± 0.0004 Å
• c: 6.7799 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 333.32 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 47
• Hermann-Mauguin space group symbol: P m m m
• Hall space group symbol: -P 2 2
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No