Information card for entry 2012111

Structure parameters

• Chemical name: Bis[chloro(1-(2-hydroxybenzyl)-1,5-diazacyclooctane) zinc(II) acetone]
• Formula: C32 H50 Cl2 N4 O4 Zn2
• Calculated formula: C32 H50 Cl2 N4 O4 Zn2
• SMILES: C1[NH]2[Zn]34([O]5c6ccccc6C[N]67CCC[NH](CCC6)[Zn]57([O]4c4ccccc4C[N]3(CCC2)CC1)Cl)Cl.O=C(C)C.O=C(C)C
• Title of publication: Bis{μ-2-[(1,5-diaza-1-cyclooctyl)methyl]phenolato-<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>}bis[chlorozinc(II)] diacetone solvate: design of a square-pyramidal ZnN~2~O~2~Cl complex
• Authors of publication: Xu, Qiang; Du, Miao; Guo, Ya-Mei; Bu, Xian-He
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 893 - 894
• a: 8.8173 ± 0.0014 Å
• b: 10.8916 ± 0.0017 Å
• c: 11.2986 ± 0.0017 Å
• α: 115.254 ± 0.003°
• β: 99.964 ± 0.003°
• γ: 106.135 ± 0.003°
• Cell volume: 888 ± 0.2 ų
• Cell 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 significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes