Information card for entry 1573147

Structure parameters

• Formula: C36 H24 B Cl Co F10 Fe N15 O5
• Calculated formula: C36 H24 B Cl Co F10 Fe N15 O5
• Title of publication: Spin state modulation and kinetic control of thermal contraction in a [Fe₂Co₂] discrete Prussian blue analogue.
• Authors of publication: Yadav, Jyoti; Konar, Sanjit
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 130 - 138
• a: 14.5597 ± 0.0012 Å
• b: 22.1504 ± 0.0016 Å
• c: 14.5863 ± 0.0012 Å
• α: 90°
• β: 107.475 ± 0.003°
• γ: 90°
• Cell volume: 4487 ± 0.6 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 K
• Number of distinct elements: 9
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No