Information card for entry 7201190

Structure parameters

• Common name: {[Fe(CAN)2(pyz)(H2O)2].2H2O}
• Chemical name: catena[bis(aqua)bis(nitrocyanamide)(pyrazine)iron(II)] dihydrate
• Formula: C6 H12 Fe N8 O8
• Calculated formula: C6 H12 Fe N8 O8
• Title of publication: Coordination polymers of nitrocyanamide, O2NNCN−: synthesis, structure and magnetism
• Authors of publication: Kutasi, Anna M.; Turner, David R.; Jensen, Paul; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2089
• a: 6.7652 ± 0.0001 Å
• b: 7.1822 ± 0.0001 Å
• c: 8.6218 ± 0.0002 Å
• α: 109.404 ± 0.001°
• β: 90.408 ± 0.001°
• γ: 108.002 ± 0.001°
• Cell volume: 372.961 ± 0.012 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No