Information card for entry 7016000

Structure parameters

• Common name: ((Fe((3,5-Me2pz)3CH))2(p-C6H4(CH2OCH2C(pz)3)2))(BF4)4(DME)2
• Chemical name: [{Fe((3,5-Me2pz)3CH)}2(p-C6H4(CH2OCH2C(pz)3]2)](BF4)4(DME)2
• Formula: C70 H94 B4 F16 Fe2 N24 O6
• Calculated formula: C70 H94 B4 F16 Fe2 N24 O6
• Title of publication: Spin crossover in di-, tri- and tetranuclear, mixed-ligand tris(pyrazolyl)methane iron(ii) complexes.
• Authors of publication: Schneider, Caspar J.; Moubaraki, Boujemaa; Cashion, John D.; Turner, David R.; Leita, Benjamin A.; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6939 - 6951
• a: 11.5038 ± 0.0003 Å
• b: 20.709 ± 0.0006 Å
• c: 17.4235 ± 0.0005 Å
• α: 90°
• β: 93.935 ± 0.002°
• γ: 90°
• Cell volume: 4141.1 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.1003
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No