Information card for entry 4518517

Structure parameters

• Formula: C32 H36 N12 Ni2 O12 S2
• Calculated formula: C32 H36 N12 Ni2 O12 S2
• Title of publication: Exploring Reversible Thermochromic Behavior in a Rare Ni(II)-MOF System.
• Authors of publication: Zhang, Shihui; Zhang, Shuyu; Yin, Nan; Huang, Zhenqi; Xu, Wenhua; Yue, Kefen; Li, Xiuyuan; Li, Dongsheng
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 6430 - 6441
• a: 21.5743 ± 0.0008 Å
• b: 21.5743 ± 0.0008 Å
• c: 34.449 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16034.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No