Information card for entry 7109616

Structure parameters

• Formula: C112 H184 Cr7 Cu F20 N2 Ni O39
• Calculated formula: C112 H180 Cr7.04 Cu F20 N2 Ni1.04 O39
• Title of publication: Rings and threads as linkers in metal-organic frameworks and poly-rotaxanes
• Authors of publication: George F. S. Whitehead; Bryony Cross; Laura Carthy; Victoria A. Milway; Harapriya Rath; Antonio Fernandez; Sarah L. Heath; Christopher A. Muryn; Robin G. Pritchard; Simon J. Teat; Grigore A. Timco; Richard E. P. Winpenny
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7195
• a: 16.8905 ± 0.0005 Å
• b: 26.6323 ± 0.0009 Å
• c: 34.0471 ± 0.0014 Å
• α: 90°
• β: 95.733 ± 0.003°
• γ: 90°
• Cell volume: 15238.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No