Information card for entry 7020582

Structure parameters

• Formula: C72 H62 N8 Ni O12
• Calculated formula: C72 H62 N8 Ni O12
• SMILES: C1(=O)C2n3[n]([Ni]45(O1)([n]1c(c6ccccc6OC)cc(n1C(C(=O)O4)n1c(cc(c4ccccc4OC)[n]51)c1ccccc1OC)c1ccccc1OC)[n]1n2c(c2ccccc2OC)cc1c1ccccc1OC)c(c1ccccc1OC)cc3c1c(OC)cccc1
• 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: 11.4357 ± 0.0003 Å
• b: 13.5314 ± 0.0003 Å
• c: 16.1192 ± 0.0006 Å
• α: 109.621 ± 0.001°
• β: 94.1992 ± 0.0011°
• γ: 108.888 ± 0.002°
• Cell volume: 2176.14 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections: 0.3102
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.3102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No