Information card for entry 4113309

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(naphthacene)0.45
• Formula: C22.1 H15.4 N4 Ni O4 S2
• Calculated formula: C14 H10 N4 Ni O4 S2
• Title of publication: Crystalline Inclusion Compounds Constructed through Self-Assembly of Isonicotinic Acid and Thiocyanato Coordination Bridges
• Authors of publication: Ryo Sekiya; Shin-ichi Nishikiori; Katsuyuki Ogura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16587 - 16600
• a: 7.1019 ± 0.0011 Å
• b: 11.068 ± 0.002 Å
• c: 16.4866 ± 0.0019 Å
• α: 100.256 ± 0.008°
• β: 51.497 ± 0.008°
• γ: 100.532 ± 0.004°
• Cell volume: 993.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections: 0.2834
• Weighted residual factors for significantly intense reflections: 0.2547
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No