Information card for entry 7218524

Structure parameters

• Formula: C99 H77.61 Cd3 Cl6 N21 O1.87
• Calculated formula: C99 H77.6121 Cd3 Cl6 N21 O1.8707
• Title of publication: Time controlled structural/packing transformation and tunable luminescence of Cd(ii)-chloride-triBZ-ntb coordination assemblies: an experimental and theoretical exploration
• Authors of publication: Yan, Cheng; Fan, Yan-Zhong; Chen, Ling; Pan, Mei; Zhang, Lu-Yin; Jiang, Ji-Jun; Su, Cheng-Yong
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 546
• a: 12.7505 ± 0.0005 Å
• b: 18.627 ± 0.0008 Å
• c: 20.5062 ± 0.0005 Å
• α: 85.451 ± 0.003°
• β: 86.386 ± 0.003°
• γ: 72.095 ± 0.004°
• Cell volume: 4616 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No