Information card for entry 1514473

Structure parameters

• Formula: C7 H5 Cu2 I N4 S
• Calculated formula: C7 H5 Cu2 I N4 S
• Title of publication: A multi-metal-cluster MOF with Cu4I4 and Cu6S6 as functional groups exhibiting dual emission with both thermochromic and near-IR character
• Authors of publication: Shan, Xiao-chen; Jiang, Fei-long; Yuan, Da-qiang; Zhang, Hua-bin; Wu, Ming-yan; Chen, Lian; Wei, Jing; Zhang, Shu-quan; Pan, Jie; Hong, Mao-chun
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1484
• a: 41.856 ± 0.003 Å
• b: 41.856 ± 0.003 Å
• c: 41.856 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 73329 ± 9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2627
• Weighted residual factors for all reflections included in the refinement: 0.2795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No