Information card for entry 4329894

Structure parameters

• Formula: C84 H133 Fe4 N7 Ni2 O28
• Calculated formula: C84 H133 Fe4 N7 Ni2 O28
• SMILES: CC(C)(C1=[O][Ni]234([n]5c(c6c7cccc[n]7[Ni]789([n]6c6c5cccc6)[O]5[Fe]6(OC(C(C)(C)C)=[O]7)([O]=C(C(C)(C)C)O[Fe]75(OC(C(C)(C)C)=[O]7)(OC(C(C)(C)C)=[O]8)[O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]9)[OH2])c5cccc[n]25)[O]2[Fe]56(OC(C(C)(C)C)=[O]6)([O]=C(C(C)(C)C)O[Fe]2(O1)(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O5)[OH2])OC(C(C)(C)C)=[O]4)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Tailoring the Exchange Interaction in Covalently Linked Basic Carboxylate Clusters through Bridging Ligand Selection
• Authors of publication: Pablo Alborés; Christian Plenk; Eva Rentschler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8373 - 8384
• a: 13.3486 ± 0.0004 Å
• b: 19.8359 ± 0.0006 Å
• c: 21.3114 ± 0.0006 Å
• α: 70.986 ± 0.0009°
• β: 89.701 ± 0.001°
• γ: 78.058 ± 0.001°
• Cell volume: 5207.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No