Information card for entry 4124586

Structure parameters

• Chemical name: [Ca(HMPA)5(MeCN)][Fe2CO8]
• Formula: C40 H93 Ca Fe2 N16 O13 P5
• Calculated formula: C40 H93 Ca Fe2 N16 O13 P5
• 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: 14.2558 ± 0.0003 Å
• b: 21.445 ± 0.0003 Å
• c: 43.111 ± 0.0007 Å
• α: 90°
• β: 99.2009 ± 0.0019°
• γ: 90°
• Cell volume: 13010.1 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1234
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No