Information card for entry 4124581

Structure parameters

• Chemical name: [Mg(HMPA)4][CpFe(CO)2]2
• Formula: C38 H82 Fe2 Mg N12 O8 P4
• Calculated formula: C38 H82 Fe2 Mg N12 O8 P4
• SMILES: [Mg]([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C.[Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 13.8884 ± 0.0002 Å
• b: 21.8063 ± 0.0003 Å
• c: 18.5382 ± 0.0003 Å
• α: 90°
• β: 95.7951 ± 0.0006°
• γ: 90°
• Cell volume: 5585.69 ± 0.14 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: 0.0953
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No