Information card for entry 7120301

Structure parameters

• Chemical name: [Fe3(NH2-trz)6(SCN)5(H2O)] (SCN).4H2O
• Formula: C18 H34 Fe3 N30 O5 S6
• Calculated formula: C18 H34 Fe3 N30 O5 S6
• SMILES: [Fe]1234([n]5[n]([Fe]([n]6[n]1cn(N)c6)([n]1[n]2cn(N)c1)(N=C=S)(N=C=S)N=C=S)cn(N)c5)[n]1[n]([Fe]([n]2[n]3cn(N)c2)([n]2[n]4cn(N)c2)(N=C=S)(N=C=S)[OH2])cn(N)c1.N#C[S-].O.O.O.O
• 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: 11.5947 ± 0.0004 Å
• b: 23.0335 ± 0.0007 Å
• c: 16.4924 ± 0.0005 Å
• α: 90°
• β: 103.262 ± 0.002°
• γ: 90°
• Cell volume: 4287.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No