Information card for entry 7009088

Structure parameters

• Formula: C31 H70 Cu3 N5 S6 Se4 W
• Calculated formula: C30.7 H65.1 Cu3 N5 S6 Se4 W
• Title of publication: Syntheses, crystal structures and non-linear optical responses of two new heteroselenometallic cluster compounds containing dithiocarbamate ligands
• Authors of publication: Zhang, Qian-Feng; Bao, Mo-Tai; Hong, Mao-Chun; Cao, Rong; Song, Ying-Lin; Xin, Xin-Quan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 605
• a: 12.974 ± 0.002 Å
• b: 13.358 ± 0.002 Å
• c: 29.736 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5153.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.1308
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No