Information card for entry 4333096

Structure parameters

• Formula: C49.75 H62 Fe2 N26 Ni2 O29.25
• Calculated formula: C49.75 H54 Fe2 N26 Ni2 O29.25
• Title of publication: High-Spin [2 ×2] [FeIII2NiII2] Heterometallic Square Grid with anS= 3 Ground State
• Authors of publication: Parsons, Stewart R.; Thompson, Laurence K.; Dey, Subrata K.; Wilson, Claire; Howard, Judith A. K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 8832 - 8834
• a: 22.6313 ± 0.001 Å
• b: 13.7104 ± 0.0013 Å
• c: 23.899 ± 0.002 Å
• α: 90°
• β: 115.01 ± 0.004°
• γ: 90°
• Cell volume: 6720.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0767
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No