Information card for entry 7225149

Structure parameters

• Formula: C6 H8 Cd N8 Ni S6
• Calculated formula: C6 H8 Cd N8 Ni S6
• Title of publication: Order‒disorder phase transition in the first thiocyanate-bridged double perovskite-type coordination polymer: [NH4]2[NiCd(SCN)6]
• Authors of publication: Xie, Kai-Ping; Xu, Wei-Jian; He, Chun-Ting; Huang, Bo; Du, Zi-Yi; Su, Yu-Jun; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4495
• a: 8.7522 ± 0.0004 Å
• b: 8.6342 ± 0.0004 Å
• c: 12.141 ± 0.0006 Å
• α: 90°
• β: 90.136 ± 0.004°
• γ: 90°
• Cell volume: 917.47 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0265
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No