Information card for entry 7037005

Structure parameters

• Formula: C18 H12 Cu N6 O4
• Calculated formula: C18 H12 Cu N6 O4
• 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: 13.0574 ± 0.0005 Å
• b: 9.9328 ± 0.0004 Å
• c: 17.5051 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.35 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No