Information card for entry 7016008

Structure parameters

• Common name: ((Fe((3,5-Me2pz)3CH))3(C6(CH3)3(CH2OCH2C(pz)3)3))(BF4)6
• Chemical name: [{Fe((3,5-Me2pz)3CH)}3(C6(CH3)3(CH2OCH2C(pz)3]3)](BF4)6
• Formula: C93 H117 B6 F24 Fe3 N36 O3.75
• Calculated formula: C93 H114 B5 F20 Fe3 N36 O3.75
• 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: 23.163 ± 0.008 Å
• b: 23.362 ± 0.008 Å
• c: 24.048 ± 0.006 Å
• α: 77.637 ± 0.016°
• β: 83.25 ± 0.03°
• γ: 83.232 ± 0.016°
• Cell volume: 12566 ± 7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.2052
• Residual factor for significantly intense reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.3201
• Weighted residual factors for all reflections included in the refinement: 0.3421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.435
• Diffraction radiation wavelength: 0.71253 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No