Information card for entry 7114083

Structure parameters

• Formula: C68 H56 Cu3 N14 O40 P W12
• Calculated formula: C64.5 H53.5 Cu3 N13.5 O40 P W12
• Title of publication: A polyoxometallate-templated coordination polymer: synthesis and crystal structure of [Cu3(4,4′-bipy)5(MeCN)2]PW12O40·2C6H5CN
• Authors of publication: Inman, Chad; Knaust, Jacqueline M.; Keller, Steven W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 156
• a: 51.552 ± 0.002 Å
• b: 14.1894 ± 0.0006 Å
• c: 34.4299 ± 0.0015 Å
• α: 90°
• β: 130.98 ± 0.001°
• γ: 90°
• Cell volume: 19013.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No