Information card for entry 7016001

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
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].Cc1cc(C)n2[n]1[Fe]134([n]5n(C(n6[n]1ccc6)(n1[n]3ccc1)COCc1ccc(COCC36n7[n](ccc7)[Fe]78([n]9n3ccc9)([n]3n6ccc3)[n]3c(C)cc(C)n3C(n3[n]7c(C)cc3C)n3c(cc(C)[n]83)C)cc1)ccc5)[n]1c(C)cc(n1C2n1[n]4c(C)cc1C)C.O(C)CCOC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(C)CCOC
• 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: 11.5446 ± 0.0005 Å
• b: 20.7555 ± 0.0011 Å
• c: 17.4704 ± 0.0009 Å
• α: 90°
• β: 93.932 ± 0.002°
• γ: 90°
• Cell volume: 4176.3 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No