Information card for entry 4507445

Structure parameters

• Formula: C45 H73 Cu6 I2 Mo2 N13 O S8
• Calculated formula: C42 H66 Cu6 I2 Mo2 N12 S8
• Title of publication: Metal-to-Ligand Ratio As a Design Factor in the One-Pot Synthesis of Coordination Polymers with [MS4Cun] (M = W or Mo,n= 3 or 5) Cluster Nodes and a Flexible Pyrazole-Based Bridging Ligand
• Authors of publication: Beheshti, Azizolla; Clegg, William; Nobakht, Valiollah; Harrington, Ross W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1023
• a: 19.937 ± 0.006 Å
• b: 10.001 ± 0.003 Å
• c: 35.707 ± 0.014 Å
• α: 90°
• β: 97.164 ± 0.004°
• γ: 90°
• Cell volume: 7064 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No