Information card for entry 4124585

Structure parameters

• Chemical name: Ca{Fe3(CO)11}(MeCN)4
• Formula: C19 H12 Ca Fe3 N4 O11
• Calculated formula: C19 H12 Ca Fe3 N4 O11
• 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: 8.614 ± 0.0001 Å
• b: 19.0207 ± 0.0003 Å
• c: 16.7735 ± 0.0002 Å
• α: 90°
• β: 98.0988 ± 0.0007°
• γ: 90°
• Cell volume: 2720.83 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1452
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No