Information card for entry 7016002

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(n3c(cc(C)[n]73)C)n3c(cc(C)[n]83)C)cc1)ccc5)[n]1c(C)cc(C)n1C2n1c(cc([n]41)C)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: 11.6011 ± 0.001 Å
• b: 20.802 ± 0.002 Å
• c: 17.4828 ± 0.0017 Å
• α: 90°
• β: 94.192 ± 0.004°
• γ: 90°
• Cell volume: 4207.8 ± 0.7 ų
• Cell temperature: 223 ± 1 K
• Ambient diffraction temperature: 223 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No