Information card for entry 4330239

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: 8.553 ± 0.0004 Å
• b: 14.6729 ± 0.001 Å
• c: 10.1236 ± 0.0008 Å
• α: 89.052 ± 0.006°
• β: 104.019 ± 0.006°
• γ: 89.622 ± 0.005°
• Cell volume: 1232.4 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No