Information card for entry 4113289

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(9-fluorenone oxime)0.46
• Formula: C19.98 H12.12 N4.46 Ni O4.46 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: 7.0736 ± 0.0012 Å
• b: 11.0952 ± 0.0017 Å
• c: 16.481 ± 0.002 Å
• α: 100.924 ± 0.007°
• β: 52.792 ± 0.01°
• γ: 100.947 ± 0.005°
• Cell volume: 1006.8 ± 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: 0.1489
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for all reflections: 0.3358
• Weighted residual factors for significantly intense reflections: 0.2954
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No