Information card for entry 4113291

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(1,5-naphthalenediol)1/2
• Formula: C19 H14 N4 Ni O5 S2
• Calculated formula: C19 H14 N4 Ni O5 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: 7.163 ± 0.002 Å
• b: 11.161 ± 0.003 Å
• c: 16.542 ± 0.004 Å
• α: 100.841 ± 0.011°
• β: 51.733 ± 0.016°
• γ: 101.075 ± 0.013°
• Cell volume: 1014.9 ± 0.5 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: 0.1531
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections: 0.2561
• Weighted residual factors for significantly intense reflections: 0.2142
• Goodness-of-fit parameter for significantly intense reflections: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No