Information card for entry 7031223

Structure parameters

• Formula: C40 H32 Cu2 F4 N6 O8
• Calculated formula: C37 H27.5 Cu2 F4 N4.5 O8
• Title of publication: Crystal structures, CO2 adsorption, and dielectric properties of [Cu(ii)2(R-benzoate)4(pyrazine)]∞polymers (R = m-F, 2,3-F2, m-Cl, and m-CH3).
• Authors of publication: Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Takeda, Sadamu; Akutagawa, Tomoyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9081 - 9089
• a: 20.4136 ± 0.0003 Å
• b: 20.4136 ± 0.0003 Å
• c: 19.3775 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8074.9 ± 0.2 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No