Information card for entry 7110028

Structure parameters

• Formula: C62 H64 Cl4 Fe N6 O5 S2
• Calculated formula: C55 H40 Fe N6 S2
• Title of publication: Temperature, light and solvent-induced spin transition in a 3D 2-fold interpenetrated PtS-type porous coordination polymer
• Authors of publication: Xiang-Yi Chen; Hai-Yan Shi; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10977
• a: 17.2737 ± 0.0011 Å
• b: 35.4221 ± 0.0017 Å
• c: 20.825 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12742.2 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 50
• Hermann-Mauguin space group symbol: P b a n
• Hall space group symbol: -P 2ab 2b
• Residual factor for all reflections: 0.204
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2554
• Weighted residual factors for all reflections included in the refinement: 0.2977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No