Information card for entry 7118666

Structure parameters

• Formula: C111 H220 Cu18 N30 O42 S20 W5
• Calculated formula: C111 H96 Cu18 N30 O42 S20 W5
• Title of publication: Ammonium-crown ether supramolecular cation-templated assembly of an unprecedented heterobicluster-metal coordination polymer with enhanced NLO properties.
• Authors of publication: Zhang, Jinfang; Jia, Ding; Humphrey, Mark G.; Meng, Suci; Zaworotko, Michael J.; Cifuentes, Marie P.; Zhang, Chi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 19
• Pages of publication: 3797 - 3800
• a: 16.682 ± 0.003 Å
• b: 21.662 ± 0.004 Å
• c: 27.674 ± 0.005 Å
• α: 90°
• β: 96.49 ± 0.03°
• γ: 90°
• Cell volume: 9936 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No