Information card for entry 7009087

Structure parameters

• Formula: C28 H64 Cu4 N6 S8 Se4 W
• Calculated formula: C28 H64 Cu4 N6 S8 Se4 W
• SMILES: [W]1234567[Se]8[Cu]94([Se]1[Cu]15([Se]2[Cu]27([Se]3[Cu]368[S]=C(S3)N(C)C)[S]=C(S2)N(C)C)[S]=C(S1)N(C)C)[S]=C(S9)N(C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 14.592 ± 0.003 Å
• b: 18.645 ± 0.004 Å
• c: 37.561 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10219 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections: 0.1542
• Weighted residual factors for significantly intense reflections: 0.1446
• Goodness-of-fit parameter for all reflections: 1.23
• Goodness-of-fit parameter for significantly intense reflections: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No