Information card for entry 4514741

Structure parameters

• Common name: KG-595
• Formula: C56 H92 Co2 I6 N4 P4 Zr2
• Calculated formula: C56 H92 Co2 I6 N4 P4 Zr2
• SMILES: C(C)(C)[P]1(C(C)C)N(c2cc(cc(c2)C)C)[Zr]234([I][Zr]567([I]2)[I][Co]6(I)([P](C(C)C)(C(C)C)N5c2cc(cc(c2)C)C)[P](N7c2cc(cc(c2)C)C)(C(C)C)C(C)C)[I][Co]14([P](N3c1cc(cc(c1)C)C)(C(C)C)C(C)C)I
• Title of publication: Cooperative H2 Activation across a Metal‒Metal Multiple Bond and Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
• Authors of publication: Gramigna, Kathryn M.; Dickie, Diane A.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3153
• a: 11.4073 ± 0.0004 Å
• b: 12.4796 ± 0.0004 Å
• c: 14.109 ± 0.0004 Å
• α: 100.063 ± 0.002°
• β: 97.493 ± 0.002°
• γ: 112.211 ± 0.002°
• Cell volume: 1787.87 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0374
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No