Information card for entry 7037918

Structure parameters

• Formula: C30 H22 N2 Ni O6 S
• Calculated formula: C30 H22 N2 Ni O6 S
• Title of publication: Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles.
• Authors of publication: Zhang, Ming-Dao; Zheng, Bao-Hui; Chen, Liang; Chen, Min-Dong; Tao, Tao; Chen, Kai; Cao, Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3334 - 3339
• a: 10.3795 ± 0.0007 Å
• b: 14.1058 ± 0.0009 Å
• c: 17.8623 ± 0.0011 Å
• α: 90°
• β: 92.036 ± 0.001°
• γ: 90°
• Cell volume: 2613.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No