Information card for entry 1546348

Structure parameters

• Formula: C40 H52 Cl4 Fe4 N8 O8
• Calculated formula: C40 H52 Cl4 Fe4 N8 O8
• SMILES: [Fe]123(Cl)([O]4([Fe]56(Cl)([O]7([Fe]84(Cl)([O]1([Fe]17(Cl)([O]25Cc2[n]1c1ccccc1n2C)[OH]C)Cc1[n]8c2ccccc2n1C)[OH]C)Cc1[n]6c2ccccc2n1C)[OH]C)Cc1[n]3c2ccccc2n1C)[OH]C
• Title of publication: Chemical Reaction within a Compact Non-Porous Crystal Containing Molecular Clusters without Lost of Crystallinity
• Authors of publication: Zhang, Ming; Yang, Tao; Wang, Zhenxing; Ma, Xiong-Feng; Zhang, Yuexing; Greer, Samuel M.; Stoian, Sebastian A.; Ouyang, Zhongwen; Nojiri, Hiroyuki; Kurmoo, Mohamedally; Zeng, Ming-Hua
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.148 ± 0.002 Å
• b: 11.148 ± 0.002 Å
• c: 19.893 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2472.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No