Information card for entry 7112000

Structure parameters

• Formula: C34 H48 Fe2 N6 O12
• Calculated formula: C34 H32 Fe2 N6 O12
• Title of publication: A porous coordination polymer with a reactive diiron paddlewheel unit
• Authors of publication: Kanokwan Kongpatpanich; Satoshi Horike; Masayuki Sugimoto; Shinji Kitao; Makoto Seto; Susumu Kitagawa
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2292
• a: 15.0927 ± 0.0007 Å
• b: 15.0927 ± 0.0007 Å
• c: 19.2519 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4385.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No