Information card for entry 7713779

Structure parameters

• Formula: C200 H144 F24 Fe4 N36 O24 S8
• Calculated formula: C192 H144 Fe4 N36
• Title of publication: Tuning the spin-crossover properties of FeII4L₆ cages <i>via</i> the interplay of coordination motif and linker modifications.
• Authors of publication: Paschelke, Tobias; Trumpf, Eicke; Grantz, David; Pankau, Malte; Grocholski, Niclas; Näther, Christian; Sönnichsen, Frank D; McConnell, Anna J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 38.3429 ± 0.0005 Å
• b: 18.0379 ± 0.0004 Å
• c: 37.1508 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25694.4 ± 0.8 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.3504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No