Information card for entry 4332574

Structure parameters

• Chemical name: catena-bis(N-3-(4-pyridyl)propenoic acid)nickel(II) -bis(μ-thiocyanato-N,N',S,S').1/2(benz[a]anthracene)
• Formula: C27 H20 N4 Ni O4 S2
• Calculated formula: C27 H20 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: 9.7107 ± 0.0008 Å
• b: 10.9816 ± 0.001 Å
• c: 20.6459 ± 0.0015 Å
• α: 95.132 ± 0.003°
• β: 35.56 ± 0.004°
• γ: 90.949 ± 0.003°
• Cell volume: 1269.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No