Information card for entry 4332573

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(μ-thiocyanato-N,N',S,S'). 1/2(benz[a]anthracene)
• Formula: C23 H16 N4 Ni O4 S2
• Calculated formula: C23 H16 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: 10.0252 ± 0.0018 Å
• b: 11.0678 ± 0.0009 Å
• c: 17.9626 ± 0.0018 Å
• α: 114.955 ± 0.007°
• β: 50.81 ± 0.015°
• γ: 131.827 ± 0.013°
• Cell volume: 1151.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1099
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.1772
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No