Information card for entry 7041017

Structure parameters

• Formula: C56 H64 Fe2 N16 O12 W
• Calculated formula: C56 H58 Fe2 N16 O12 W
• Title of publication: Water induced spin-crossover behaviour and magneto-structural correlation in octacyanotungstate(iv)-based iron(ii) complexes.
• Authors of publication: Wei, Rong-Min; Kong, Ming; Cao, Fan; Li, Jing; Pu, Tian-Cheng; Yang, Li; Zhang, Xiu-Ling; Song, You
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18643 - 18652
• a: 34.1814 ± 0.0009 Å
• b: 34.1814 ± 0.0009 Å
• c: 34.1814 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 39936.5 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No