Information card for entry 2020607

Structure parameters

• Chemical name: (μ-3,4-Diacetylhexa-2,4-diene-2,5-diolato-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis{[tris(3-neopentyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)borato]nickel(II)}
• Formula: C58 H92 B2 N12 Ni2 O4
• Calculated formula: C58 H92 B2 N12 Ni2 O4
• SMILES: [BH]12n3ccc(CC(C)(C)C)[n]3[Ni]3([n]4n1ccc4CC(C)(C)C)([n]1n2ccc1CC(C)(C)C)OC(=C(C(=[O]3)C)C1=C(O[Ni]23([n]4c(ccn4[BH](n4ccc([n]24)CC(C)(C)C)n2[n]3c(cc2)CC(C)(C)C)CC(C)(C)C)[O]=C1C)C)C
• Title of publication: New homodinuclear tris(3-alkylpyrazolyl)borate complexes of Co^II^ and Ni^II^ with a tetraacetylethane dianion as a bridging ligand
• Authors of publication: Mikhalyova, Elena A.; Trofimenko, Swiatoslaw; Zeller, Matthias; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 777 - 785
• a: 19.63 ± 0.003 Å
• b: 61.387 ± 0.01 Å
• c: 10.422 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12559 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes