Information card for entry 4329422

Structure parameters

• Formula: C92 H66 N20 O6 S Zn4
• Calculated formula: C92 H66 N20 O6 S Zn4
• SMILES: [Zn]1234[O]=S5(=[O][Zn]67([n]8n1c(c1ccccc1)cc8c1[n]6c(ccc1)c1[n]7[nH]c(c1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1[n]3c(ccc1)c1[n]4[nH]c(c1)c1ccccc1)O[Zn]123[n]4n([Zn]67(O5)[n]5n3c(c3ccccc3)cc5c3[n]6c(ccc3)c3[n]7[nH]c(c3)c3ccccc3)c(c3ccccc3)cc4c3[n]1c(ccc3)c1[n]2[nH]c(c1)c1ccccc1.[OH-].[OH-]
• Title of publication: Neutral Mononuclear, Dinuclear, Tetranuclear d7/d10 Metal Complexes Containing bis-Pyrazole/Pyridine Ligands Supported by 2,6-bis(3-Pyrazolyl)Pyridine: Synthesis, Structure, Spectra, and Catalytic Activity
• Authors of publication: Lijuan Wan; Caishun Zhang; Yongheng Xing; Zhen Li; Na Xing; Liying Wan; Hui Shan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6517 - 6528
• a: 14.802 ± 0.003 Å
• b: 15.162 ± 0.003 Å
• c: 18.087 ± 0.004 Å
• α: 85.68 ± 0.03°
• β: 85.54 ± 0.03°
• γ: 83.82 ± 0.03°
• Cell volume: 4014.2 ± 1.5 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: 0.2164
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No