Information card for entry 4113294

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(anthraquinone)1/2
• Formula: C21 H14 N4 Ni O5 S2
• Calculated formula: C21 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: 9.5502 ± 0.0013 Å
• b: 11.0709 ± 0.0005 Å
• c: 16.5435 ± 0.0012 Å
• α: 101.862 ± 0.005°
• β: 54.837 ± 0.01°
• γ: 127.758 ± 0.008°
• Cell volume: 1100.9 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.1485
• Weighted residual factors for significantly intense reflections: 0.131
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No