Information card for entry 7104718

Structure parameters

• Formula: C44 H55.6 N2 O14.8 Pb3 S12
• Calculated formula: C44 H55.6 N2 O14.8 Pb3 S12
• Title of publication: Reversible uptake of HgCl2 in a porous coordination polymer based on the dual functions of carboxylate and thioether.
• Authors of publication: Zhou, Xiao-Ping; Xu, Zhengtao; Zeller, Matthias; Hunter, Allen D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 36
• Pages of publication: 5439 - 5441
• a: 19.8996 ± 0.0012 Å
• b: 27.0362 ± 0.0017 Å
• c: 12.2604 ± 0.0008 Å
• α: 90°
• β: 110.896 ± 0.001°
• γ: 90°
• Cell volume: 6162.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No