Information card for entry 7037004

Structure parameters

• Formula: C18 H20 Cu N6 O8
• Calculated formula: C18 H20 Cu N6 O8
• SMILES: c1c(C(=O)[O-])ccc(c1)n1c[n](cn1)[Cu]([OH2])([OH2])([n]1cn(c2ccc(C(=O)[O-])cc2)nc1)([OH2])[OH2]
• Title of publication: Reversible single-crystal-to-single-crystal transformation from a mononuclear complex to a fourfold interpenetrated MOF with selective adsorption of CO2.
• Authors of publication: Liu, Min-Min; Bi, Yan-Lin; Dang, Qin-Qin; Zhang, Xian-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19796 - 19799
• a: 6.253 ± 0.0015 Å
• b: 7.052 ± 0.002 Å
• c: 12.075 ± 0.003 Å
• α: 79.9 ± 0.02°
• β: 88.21 ± 0.02°
• γ: 71.13 ± 0.02°
• Cell volume: 495.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No