Information card for entry 8000121

Structure parameters

• Chemical name: catena-bis(N-4(4-pyridyl)benzoic acid)nickel(II) -bis(μ-thiocyanato-N,N',S,S').1/2(dibenz[a,h]anthracene)
• Formula: C37 H25 N4 Ni O4 S2
• Calculated formula: C37 H25 N4 Ni O4 S2
• Title of publication: 4-(4-Pyridyl)benzoic Acid (PybenH) Dimer: An Efficient and Reasonable Design for a Long Linear Bidentate Building Block Employed in Metal‒Organic Coordination Framework
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi; Ogura, Katsuyuki
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 614
• a: 8.23 ± 0.002 Å
• b: 11.155 ± 0.003 Å
• c: 24.355 ± 0.005 Å
• α: 90.471 ± 0.011°
• β: 48.223 ± 0.011°
• γ: 74.567 ± 0.008°
• Cell volume: 1552.9 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No