Information card for entry 4500111

Structure parameters

• Formula: C15 H36 Cu3 Mo N7 O4 S3
• Calculated formula: C15 H36 Cu3 Mo N7 O4 S3
• 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: 13.5715 ± 0.0017 Å
• b: 13.5715 ± 0.0017 Å
• c: 8.7125 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1389.7 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No