Information card for entry 1546346

Structure parameters

• Formula: C36 H40 Cl4 Fe4 N8 O10
• Calculated formula: C36 H40 Cl4 Fe4 N8 O10
• SMILES: [Fe]123(Cl)([O]4([Fe]56(Cl)([O]1([Fe]17(Cl)([O]85[Fe]4(Cl)([O]21Cc1[n]7c2ccccc2n1C)(O)[n]1c2ccccc2n(C)c1C8)O)Cc1[n]6c2ccccc2n1C)O)Cc1[n]3c2ccccc2n1C)O.O.O
• 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: 11.0842 ± 0.0013 Å
• b: 11.0842 ± 0.0013 Å
• c: 18.299 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.2 ± 0.5 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: 0.0625
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No