Information card for entry 7204650

Structure parameters

• Common name: Hexaaquairon(ii)-H2piperazinedium-bis(hydrogenphosphate)
• Chemical name: Hexaaquairon(II)-H2piperazinedium-bis(hydrogenphosphate)
• Formula: C4 H26 Fe N2 O14 P2
• Calculated formula: C4 H26 Fe N2 O14 P2
• SMILES: [NH2+]1CC[NH2+]CC1.P(=O)([O-])(O)[O-].[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].P(=O)([O-])(O)[O-]
• Title of publication: Open-framework iron phosphates: Syntheses, structures, sorption studies and oxidation catalysisThis article is based (partly) on a presentation which will be made at the European Research Conference (EURESCO) on "Molecular Crystal Engineering - EuroConference on Design and Preparation of Molecular Materials" (Acquafredda di Maratea, Italy, 31 May - 5 June 2003) organised by the European Science Foundation and supported by the European Commission, Research DG, Human Potential Programme, High-Level Scientific Conferences, Contract HPCF-CT-2002-00270. This information is the sole responsibility of the author(s) and does not reflect the ESF or Community's opinion. The ESF and the Community are not responsible for any use that might be made of data appearing in this publication.
• Authors of publication: Abu-Shandi, Khalid; Winkler, Heiner; Wu, Biao; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 33
• Pages of publication: 180
• a: 6.317 ± 0.004 Å
• b: 9.643 ± 0.005 Å
• c: 12.877 ± 0.007 Å
• α: 90°
• β: 92.574 ± 0.009°
• γ: 90°
• Cell volume: 783.6 ± 0.8 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: 0.0471
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No