Information card for entry 4113302

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(thianthrene)1/2
• Formula: C40 H28 N8 Ni2 O8 S6
• Calculated formula: C40 H28 N8 Ni2 O8 S6
• 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: 14.4712 ± 0.0002 Å
• b: 11.0881 ± 0.0004 Å
• c: 16.6043 ± 0.0007 Å
• α: 103.158 ± 0.003°
• β: 65.352 ± 0.002°
• γ: 75.672 ± 0.002°
• Cell volume: 2174.34 ± 0.15 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: 0.1432
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections: 0.1621
• Weighted residual factors for significantly intense reflections: 0.1383
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No