Information card for entry 7049625

Structure parameters

• Formula: C14 H16 Ba2 N2 O15
• Calculated formula: C14 H16 Ba2 N2 O15
• Title of publication: Five new 3D transition MOFs based on 1-(3,5-dicarboxylatobenzyl)-3,5-pyrazole dicarboxylic acid displaying the unique luminescent sensing towards Fe3+ and magnetic properties
• Authors of publication: Tong, Wen Quan; Liu, WeiNi; Ma, Lu-Lu; Wang, Yao; Wang, Jiao-Min; Wang, Yao-Yu; Hou, Lei
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 9.3811 ± 0.0008 Å
• b: 18.3474 ± 0.0017 Å
• c: 13.1915 ± 0.0012 Å
• α: 90°
• β: 105.062 ± 0.0013°
• γ: 90°
• Cell volume: 2192.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No