Information card for entry 7233249

Structure parameters

• Formula: C21 H27 N3 O12 Tb
• Calculated formula: C21 H27 N3 O12 Tb
• Title of publication: Guest-dependent negative thermal expansion in a lanthanide-based metal‒organic framework
• Authors of publication: Gładysiak, Andrzej; Moosavi, Seyed Mohamad; Sarkisov, Lev; Smit, Berend; Stylianou, Kyriakos C.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 35
• Pages of publication: 5292
• a: 10.5964 ± 0.001 Å
• b: 11.0355 ± 0.0007 Å
• c: 12.9523 ± 0.0013 Å
• α: 102.131 ± 0.007°
• β: 112.002 ± 0.009°
• γ: 97.133 ± 0.006°
• Cell volume: 1338.1 ± 0.2 ų
• Cell temperature: 340 K
• Ambient diffraction temperature: 340 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7142 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No