Information card for entry 4124587

Structure parameters

• Chemical name: [Ca{Fe(CO)4}(HMPA)3(THF)] x
• Formula: C26 H62 Ca Fe N9 O8 P3
• Calculated formula: C26 H62 Ca Fe N9 O8 P3
• 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: 13.0148 ± 0.0002 Å
• b: 13.3323 ± 0.0003 Å
• c: 24.1738 ± 0.0005 Å
• α: 90°
• β: 99.8845 ± 0.001°
• γ: 90°
• Cell volume: 4132.31 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No