Information card for entry 7132276

Structure parameters

• Common name: sql-(1,3-bib)(ndc)-Ni-alpha
• Formula: C32 H30.83 N6.5 Ni O7.96
• Calculated formula: C32 H30.829 N6.5 Ni O7.955
• Title of publication: Water vapour induced structural flexibility in a square lattice coordination network
• Authors of publication: Zaworotko, Michael; Koupepidou, Kyriaki; Bezrukov, Andrey A.; Castell, Dominic C.; Sensharma, Debobroto; Mukherjee, Soumya
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 21.9995 ± 0.0008 Å
• b: 14.685 ± 0.0005 Å
• c: 19.4382 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6279.8 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No