Information card for entry 7049984

Structure parameters

• Formula: C52 H77.39 Fe2 N12 O20.7 S4
• Calculated formula: C52 H77.3936 Fe2 N12 O20.7028 S4
• Title of publication: Spin crossover in hydrogen-bonded frameworks of Fe^II complexes with organodisulfonate anions.
• Authors of publication: Shen, Fu-Xing; Pi, Qian; Shi, Le; Shao, Dong; Li, Hong-Qing; Sun, Yu-Chen; Wang, Xin-Yi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8815 - 8825
• a: 15.888 ± 0.005 Å
• b: 12.054 ± 0.004 Å
• c: 17.256 ± 0.005 Å
• α: 90°
• β: 94.843 ± 0.005°
• γ: 90°
• Cell volume: 3293 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No