Information card for entry 4330238

Structure parameters

• Formula: C25 H18 Br2 Fe N10 O
• Calculated formula: C25 H18 Br2 Fe N10 O
• Title of publication: Chemical/Physical Pressure Tunable Spin-Transition Temperature and Hysteresis in a Two-Step Spin Crossover Porous Coordination Framework
• Authors of publication: Jian-Bin Lin; Wei Xue; Bao-Ying Wang; Jun Tao; Wei-Xiong Zhang; Jie-Peng Zhang; Xiao-Ming Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9423 - 9430
• a: 8.6888 ± 0.001 Å
• b: 14.9313 ± 0.0018 Å
• c: 10.1493 ± 0.0012 Å
• α: 90°
• β: 104.513 ± 0.002°
• γ: 90°
• Cell volume: 1274.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No