Information card for entry 4332576

Structure parameters

• Chemical name: catena-bis(N-trans-4-(2-(4-pyridyl)ethenyl)benzoic acid)nickel(II) -bis(`m-thiocyanato-N,N',S,S')3/2.(benz[a]anthracene)
• Formula: C63 H45 N6 Ni1.5 O6 S3
• Calculated formula: C63 H45 N6 Ni1.5 O6 S3
• 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: 10.9741 ± 0.0004 Å
• b: 16.7648 ± 0.0004 Å
• c: 33.6402 ± 0.0009 Å
• α: 120.456 ± 0.003°
• β: 37.446 ± 0.001°
• γ: 134.53 ± 0.005°
• Cell volume: 2664.8 ± 0.3 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: 0.0959
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No