Information card for entry 4113296

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(azobenzene)1/2
• Formula: C40 H30 N10 Ni2 O8 S4
• Calculated formula: C40 H30 N10 Ni2 O8 S4
• 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: 14.5177 ± 0.0012 Å
• b: 11.1164 ± 0.0008 Å
• c: 17.036 ± 0.0014 Å
• α: 105.706 ± 0.005°
• β: 64.698 ± 0.006°
• γ: 76.696 ± 0.005°
• Cell volume: 2195.8 ± 0.4 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: 0.137
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.178
• Weighted residual factors for significantly intense reflections: 0.1524
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No