Information card for entry 7016004

Structure parameters

• Common name: ((Fe((3,5-Me2pz)3CH))2(p-C6H4(CH2OCH2C(pz)3)2))(BF4)4(MeCN)6
• Chemical name: [{Fe((3,5-Me2pz)3CH)}2(p-C6H4(CH2OCH2C(pz)3]2)](BF4)4(MeCN)6
• Formula: C74 H92 B4 F16 Fe2 N30 O2
• Calculated formula: C74 H92 B4 F16 Fe2 N30 O2
• 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: 13.451 ± 0.003 Å
• b: 14.795 ± 0.003 Å
• c: 15.885 ± 0.003 Å
• α: 116.03 ± 0.03°
• β: 104.63 ± 0.03°
• γ: 94.23 ± 0.03°
• Cell volume: 2685.8 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.315
• Residual factor for significantly intense reflections: 0.1583
• Weighted residual factors for significantly intense reflections: 0.3848
• Weighted residual factors for all reflections included in the refinement: 0.4585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No