Information card for entry 4124591

Structure parameters

• Chemical name: Ba{Co(CO)3(PCy3)}2(THF)6
• Formula: C74 H130 Ba Co2 O14 P2
• Calculated formula: C74 H130 Ba Co2 O14 P2
• Title of publication: Probing the Limits of Alkaline Earth-Transition Metal Bonding: An Experimental and Computational Study.
• Authors of publication: Blake, Matthew P.; Kaltsoyannis, Nikolas; Mountford, Philip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12352 - 12368
• a: 11.2586 ± 0.0003 Å
• b: 18.8474 ± 0.0005 Å
• c: 37.378 ± 0.0008 Å
• α: 90°
• β: 91.97 ± 0.003°
• γ: 90°
• Cell volume: 7926.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0574
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No