Information card for entry 7020574

Structure parameters

• Formula: C74.734 H67.468 Cl7.468 Mn2 N8 O12
• Calculated formula: C74.734 H67.468 Cl7.468 Mn2 N8 O12
• 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: 11.7772 ± 0.0003 Å
• b: 19.0933 ± 0.0005 Å
• c: 16.9997 ± 0.0004 Å
• α: 90°
• β: 95.7201 ± 0.0011°
• γ: 90°
• Cell volume: 3803.61 ± 0.17 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: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No