Information card for entry 7020577

Structure parameters

• Formula: C82 H90 Cl12 Fe4 N8 O16
• Calculated formula: C82 H90 Cl12 Fe4 N8 O16
• SMILES: C12C(=O)[O]3[Fe]([n]4c(cc(n14)c1ccccc1OC)c1ccccc1OC)([n]1n2c(cc1c1ccccc1OC)c1ccccc1OC)([OH2])[O]1C(=O)C2n4c(cc(c5ccccc5OC)[n]4[Fe]31([n]1n2c(cc1c1ccccc1OC)c1ccccc1OC)[OH2])c1ccccc1OC.O(CC)CC.C(Cl)Cl.Cl[Fe](Cl)(Cl)[Cl-].O(CC)CC.C(Cl)Cl.Cl[Fe](Cl)(Cl)[Cl-]
• Title of publication: Synthesis of new bulky bis(pyrazolyl)methane carboxylate (heteroscorpionate) ligands and their complexes with iron, manganese and nickel.
• Authors of publication: Jones, Michael W.; Baldwin, Jack E.; Cowley, Andrew R.; Dilworth, Jonathan R.; Karpov, Alexei; Smiljanic, Nicolas; Thompson, Amber L.; Adlington, Robert M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14068 - 14086
• a: 12.716 ± 0.0002 Å
• b: 13.7894 ± 0.0002 Å
• c: 15.7739 ± 0.0002 Å
• α: 69.5889 ± 0.0006°
• β: 68.2544 ± 0.0006°
• γ: 77.5909 ± 0.0006°
• Cell volume: 2396.07 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No