Information card for entry 4001261

Structure parameters

• Common name: Copper(II) fluoride pyrazine hydrate
• Formula: C4 H8 Cu F2 N2 O2
• Calculated formula: C4 H8 Cu F2 N2 O2
• Title of publication: Experimental and Theoretical Characterization of the Magnetic Properties of CuF2(H2O)2(pyz) (pyz = pyrazine): A Two-Dimensional Quantum Magnet Arising from Supersuperexchange Interactions through Hydrogen Bonded Paths
• Authors of publication: Manson, Jamie L.; Conner, Marianne M.; Schlueter, John A.; McConnell, Amber C.; Southerland, Heather I.; Malfant, Isabelle; Lancaster, Tom; Blundell, Stephen J.; Brooks, Michael L.; Pratt, Francis L.; Singleton, John; McDonald, Ross D.; Lee, Changhoon; Whangbo, Myung-Hwan
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 7408
• a: 7.6926 ± 0.0006 Å
• b: 7.5568 ± 0.0006 Å
• c: 6.897 ± 0.0005 Å
• α: 90°
• β: 111.065 ± 0.003°
• γ: 90°
• Cell volume: 374.14 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0169
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No