Information card for entry 7022024

Structure parameters

• Formula: C98 H110 Fe6 N16 Na2 O34 Y2
• Calculated formula: C100 H102 Fe6 N14 Na2 O34 Y2
• SMILES: c12c3cccc1[O](C)[Na]14[O]2[Fe]256(N=N#N)[N](=C3)C3(C[O]2[Fe]2789[O](C3)[Y]3%10%11([O]=C(O9)c9ccccc9)([O]2CC2([N]9=Cc%12c([O]1[Fe]9(N=N#N)([O]7C2)([O]58C)[O]6C)c([O]4C)ccc%12)CC)[O]=C(O[Y]12([O]=C(O[Fe]4567[O]8([Fe]9%12([O]([Fe]%13%148(N=N#N)[N](=Cc8c(c(ccc8)[O]([Na]8%15%16[OH2])C)[O]8%13)C(C[O]4%14)(C[O]15)CC)C)(N=N#N)[N](=Cc1c([O]9%15)c([O]%16C)ccc1)C(C[O]7%12)(C[O]26)CC)C)c1ccccc1)([O]=C(c1ccccc1)O3)(OC(=[O]%11)c1ccccc1)[O]=C(O%10)c1ccccc1)c1ccccc1)CC.O
• Title of publication: Synthesis, structures, and magnetic properties of a family of 3d-4f [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the connection of inorganic subunits.
• Authors of publication: Zhou, Qi; Yang, Fen; Liu, Dan; Peng, Yu; Li, Guanghua; Shi, Zhan; Feng, Shouhua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1039 - 1046
• a: 12.6479 ± 0.0005 Å
• b: 35.2806 ± 0.0013 Å
• c: 16.9188 ± 0.0009 Å
• α: 90°
• β: 126.42 ± 0.003°
• γ: 90°
• Cell volume: 6075.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No