Information card for entry 7209742

Structure parameters

• Formula: C1.5 H0.5 Cl0.13 N2 Ni0.31 O0.25
• Calculated formula: C1.5 H0.5 Cl0.1275 N2 Ni0.315 O0.25
• Title of publication: Characterization, adsorption properties, metal ion-exchange and crystal-to-crystal transformation of Cd3[(Cd4Cl)3(BTT)8(H2O)12]2 framework, where BTT3− = 1,3,5-benzenetristetrazolate
• Authors of publication: Liao, Ju-Hsiou; Chen, Wan-Ting; Tsai, Cherng-Shiaw; Wang, Chih-Chieh
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3377
• a: 18.6483 ± 0.0003 Å
• b: 18.6483 ± 0.0003 Å
• c: 18.6483 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6485.12 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No