Information card for entry 7214330

Structure parameters

• Formula: C36 H84 Cl4 Mg2 N24 O36
• Calculated formula: C36 H36 Cl4 Mg2 N24 O35.6636
• Title of publication: Unexpected crystallization of the metastable tubular coordination polymer of cucurbit[6]uril with magnesium ions which spontaneously transforms into a discrete coordination complex
• Authors of publication: Danylyuk, Oksana; Fedin, Vladimir P.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3699
• a: 10.4811 ± 0.0004 Å
• b: 14.5008 ± 0.0005 Å
• c: 21.9334 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3333.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No