Information card for entry 4332575

Structure parameters

• Chemical name: catena-bis(N-4-(4-pyridyl)benzoic acid)nickel(II) -bis(μ-thiocyanato-N,N',S,S').(pyrene)
• Formula: C42 H28 N4 Ni O4 S2
• Calculated formula: C42 H28 N4 Ni O4 S2
• Title of publication: Coordination Framework Hosts Consisting of 4-Pyridyl-Substituted Carboxylic Acid (PCA) Dimers and 1D Chains of Ni2+and SCN-: A Rational Structural Extension toward Coordination Framework Hosts with Large Rectangular Cavities
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi; Ogura, Katsuyuki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9233 - 9244
• a: 10.697 ± 0.014 Å
• b: 10.926 ± 0.007 Å
• c: 26.82 ± 0.02 Å
• α: 115.63 ± 0.07°
• β: 45.83 ± 0.13°
• γ: 128.98 ± 0.07°
• Cell volume: 1748 ± 5 ų
• Cell temperature: 182 ± 2 K
• Ambient diffraction temperature: 182 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.278
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No