Information card for entry 4302886

Structure parameters

• Formula: C36 H162 Fe8 N12 Na2 O100 P24
• Calculated formula: C36 H96 Fe8 N12 Na2 O99.98 P24
• SMILES: [Fe]12345[O]6[Na]789%10[O]%11[Fe]%12%13(OP6(C(P(=O)(O)O1)N(C)C)=O)(OP(C(P1%11=[O][Fe]6%11%14(OP%15(C(P(O[Fe]%16%17%18([O]=P%19(C(P(O[Fe]%20([O]=P%21%22C(P(O[Fe](O1)(OP(C(P(=O)(O)O3)N(C)C)([O]27)=O)([O]8%22)([OH2])[O]=P1(C(P(O%14)(=O)O)N(C)C)[O]%11[Na]237([O]8[Fe]%11%14(OP(C(P8(O[Fe]8(O%21)([O]2P(C(P(O8)(=O)O)N(C)C)(=[O]%20)O%16)([OH2])O1)=O)N(C)C)(=O)O)([O]3P(C(P(=O)(O)O%11)N(C)C)(O%17)=O)[O]7P(C(P(=O)(O)O%14)N(C)C)(O6)=O)[O]%15%18)(=O)O)N(C)C)(OP(C(P(=O)(O)O5)N(C)C)([O]49)=O)([O]%10%19)[OH2])(=O)O)N(C)C)O%12)[OH2])(=O)O)N(C)C)=[O]%13)[OH2])N(C)C)(=O)O)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Octanuclear Aluminum(III) and Iron(III) Phosphonate Cages Encapsulating Two NaI Ions
• Authors of publication: Zi-Yi Du; Yu-Hui Sun; Qing-Yan Liu; Yong-Rong Xie; He-Rui Wen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7015 - 7017
• a: 24.453 ± 0.002 Å
• b: 24.453 ± 0.002 Å
• c: 24.453 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14622 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No