Information card for entry 7012816

Structure parameters

• Common name: piperazinedium-(bis(mu-hydrogenphosphato) (mu4- phosphato)diferrate(II,III))-hydrate
• Chemical name: piperazinedium-[bis(mu-hydrogenphosphato) (mu4-phosphato)diferrate(II,III)]-hydrate
• Formula: C6 H21 Fe2 N3 O13 P3
• Calculated formula: C6 H21 Fe2 N3 O13 P3
• Title of publication: Mixed-valence phosphato?hydrogenphosphato?iron network compounds 1?{[C4N2H11.6]1.5[FeIIFeIII(PO4)(H0.8PO4)2]�H2O} and 3?[FeII5FeIII2(PO4)2(H0.5PO4)4]: structure elucidation with the help of M�ssbauer spectroscopy and a caveat on X-ray diffraction
• Authors of publication: Abu-Shandi, Khalid; Winkler, Heiner; Gerdan, Michael; Emmerling, Franziska; Wu, Biao; Janiak, Christoph
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2815
• a: 8.3704 ± 0.0015 Å
• b: 8.5616 ± 0.0015 Å
• c: 23.865 ± 0.004 Å
• α: 90°
• β: 93.95 ± 0.003°
• γ: 90°
• Cell volume: 1706.2 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No