Information card for entry 7102326

Structure parameters

• Formula: C33 H44 Cl2 N12 S4 Zn3
• Calculated formula: C33 H44 Cl2 N12 S4 Zn3
• SMILES: [Zn]12(SC(=S)n3[n]1c(cc3C)C)[n]1n([Zn]3([n]4n2c(C)cc4C)n2[n]([Zn]4(SC(=S)n5[n]4c(C)cc5C)[n]4n3c(C)cc4C)c(cc2C)C)c(cc1C)C.ClCCl
• Title of publication: Unique formation of two high-nuclearity metallamacrocycles from a mononuclear complex [Zn(dmpzdtc)2] (dmpzdtc=3,5-dimethylpyrazole-1-dithiocarboxylate) via CS2 elimination.
• Authors of publication: Li, Hong-Xi; Wu, Hua-Zhou; Zhang, Wen-Hua; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5052 - 5054
• a: 12.1532 ± 0.0013 Å
• b: 13.5228 ± 0.0012 Å
• c: 14.3299 ± 0.0018 Å
• α: 81.603 ± 0.008°
• β: 86.174 ± 0.008°
• γ: 63.81 ± 0.005°
• Cell volume: 2090.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No