Information card for entry 1548936

Structure parameters

• Formula: C18 H30 Fe3 N30 O3 S6
• Calculated formula: C18 H30 Fe3 N30 O3 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)[OH2])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-].N#C[S-].O
• Title of publication: Water molecule induced reversible single-crystal-to-single-crystal transformation between two trinuclear Fe(ii) complexes with different spin crossover behaviour.
• Authors of publication: Chen, Wen-Bin; Chen, Yan-Cong; Yang, Meng; Tong, Ming-Liang; Dong, Wen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 4307 - 4314
• a: 10.8323 ± 0.0004 Å
• b: 11.6921 ± 0.0004 Å
• c: 31.5984 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4002 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No