Information card for entry 7123112

Structure parameters

• Formula: C16 H12 Fe Hg N6 S4
• Calculated formula: C16 H12 Fe Hg N6 S4
• Title of publication: Unprecedented hetero-bimetallic three-dimensional spin crossover coordination polymer based on the tetrahedral [Hg(SeCN)4]2- building block
• Authors of publication: Lan, Wenlong; Valverde-Muñoz, Francisco Javier; Hao, Xiaoyun; Dou, Yong; Muñoz, Carmen; Zhou, Zhen; Liu, Hui; Liu, Qingyun; Real Cabezos, José Antonio A; Zhang, Daopeng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.3667 ± 0.0007 Å
• b: 20.5131 ± 0.0013 Å
• c: 36.0076 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9873 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0882
• 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: No
• Has Fobs: No