Information card for entry 4340945

Structure parameters

• Formula: C30 H23.82 Ca N2 O9.91
• Calculated formula: C30 H22 Ca N2 O9.911
• Title of publication: Framework complexes of group 2 metals organized by homochiral rods and π···π stacking forces: a breathing supramolecular MOF.
• Authors of publication: Reger, Daniel L.; Leitner, Andrew; Pellechia, Perry J.; Smith, Mark D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9932 - 9945
• a: 20.8348 ± 0.0016 Å
• b: 20.8348 ± 0.0016 Å
• c: 14.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6105 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No