Information card for entry 4505560

Structure parameters

• Formula: C12 H20 Fe N12 O6.5
• Calculated formula: C12 H7.02 Fe N12 O3
• Title of publication: Incomplete Spin Crossover versus Antiferromagnetic Behavior Exhibited in Three-Dimensional Porous Fe(II)-Bis(tetrazolate) Frameworks
• Authors of publication: Liu, Wen-Ting; Li, Jin-Yan; Ni, Zhao-Ping; Bao, Xin; Ou, Yong-Cong; Leng, Ji-Dong; Liu, Jun-Liang; Tong, Ming-Liang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1482
• a: 22.505 ± 0.003 Å
• b: 22.505 ± 0.003 Å
• c: 7.3716 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3233.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No