Information card for entry 7120300

Structure parameters

• Chemical name: [Fe3(NH2-trz)6(SCN)6]n (SCN)n
• Formula: C18 H24 Fe3 N30 S6
• Calculated formula: C18 H24 Fe3 N30 S6
• Title of publication: Reversible Crystal-to-Crystal Transformation from Trinuclear Cluster to 1D Chain and Corresponding Spin Crossover (SCO) Behaviour Change
• Authors of publication: Chen, Wen-Bin; Leng, Ji-Dong; Wang, Zi-Zhou; Chen, Yan-Cong; Miao, Yu; Tong, Mingliang; Dong, Wen
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.3202 ± 0.0005 Å
• b: 21.2403 ± 0.0012 Å
• c: 16.7606 ± 0.0009 Å
• α: 90°
• β: 102.984 ± 0.002°
• γ: 90°
• Cell volume: 3927 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.59 K
• Number of distinct elements: 5
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No