Information card for entry 4124584

Structure parameters

• Chemical name: Ca{Fe2(CO)8}(MeCN)5
• Formula: C18 H15 Ca Fe2 N5 O8
• Calculated formula: C18 H15 Ca Fe2 N5 O8
• 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: 16.0633 ± 0.0003 Å
• b: 16.3836 ± 0.0003 Å
• c: 19.0298 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5008.16 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No