Information card for entry 7020347

Structure parameters

• Formula: C50 H28 Cr2 F40 Gd2 N4 O14
• Calculated formula: C50 H28 Cr2 F40 Gd2 N4 O14
• SMILES: [F]1[Gd]234(OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([F][Cr]23([OH][Cr]1([OH]2)([F][Gd]125([F]3)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O1)(OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O4
• Title of publication: Fluoride-bridged {Ln2Cr2} polynuclear complexes from semi-labile mer-[CrF3(py)3] and [Ln(hfac)3(H2O)2].
• Authors of publication: Thuesen, Christian Aa; Pedersen, Kasper S.; Schau-Magnussen, Magnus; Evangelisti, Marco; Vibenholt, Johan; Piligkos, Stergios; Weihe, Høgni; Bendix, Jesper
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11284 - 11292
• a: 12.158 ± 0.003 Å
• b: 12.5405 ± 0.0014 Å
• c: 12.5573 ± 0.001 Å
• α: 65.482 ± 0.01°
• β: 78.496 ± 0.014°
• γ: 77.792 ± 0.012°
• Cell volume: 1689.1 ± 0.5 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0654
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No