Information card for entry 7113968

Structure parameters

• Common name: 1
• Formula: C53 H58 Cd2 N7 O19
• Calculated formula: C53 H58 Cd2 N7 O19
• Title of publication: A combined stretching-tilting mechanism produces negative, zero and positive linear thermal expansion in a semi-flexible Cd(II)-MOF
• Authors of publication: Prem Lama; Raj Kumar Das; Vincent J. Smith; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6464
• a: 10.2804 ± 0.0009 Å
• b: 12.0976 ± 0.0011 Å
• c: 12.6532 ± 0.0011 Å
• α: 75.021 ± 0.001°
• β: 76.614 ± 0.001°
• γ: 88.221 ± 0.001°
• Cell volume: 1478.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0297
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No