Information card for entry 4500112

Structure parameters

• Formula: C49 H50 Cu6 Mo2 N14 O4 S6
• Calculated formula: C43 H32 Cu6 Mo2 N11 O2 S6
• Title of publication: Syntheses, Structural, Theoretical, and Nonlinear Optical Studies of Non-Interpenetrating Three-Dimensional Nest-Shaped-Cluster [MoOS3Cu3]-Based Coordination Polymers
• Authors of publication: Zhang, Jinfang; Meng, Suci; Song, Yinglin; Zhou, Yimeng; Cao, Yuan; Li, Jianghua; Zhao, Huajian; Hu, Jingchun; Wu, Jinhua; Humphrey, Mark G.; Zhang, Chi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 100
• a: 27.543 ± 0.004 Å
• b: 13.7619 ± 0.0018 Å
• c: 17.35 ± 0.002 Å
• α: 90°
• β: 99.34 ± 0.004°
• γ: 90°
• Cell volume: 6489.2 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No