Information card for entry 2236173

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[bis(thiocyanato-κ<i>N</i>)zinc]bis[μ-1,3,5- tris(1<i>H</i>-1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]] monohydrate]
• Formula: C32 H32 N20 O S2 Zn
• Calculated formula: C32 H32 N20 O S2 Zn
• Title of publication: <i>catena</i>-Poly[[[bis(thiocyanato-κ<i>N</i>)zinc]bis[μ-1,3,5-tris(1<i>H</i>-1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]] monohydrate]
• Authors of publication: Li, Qing-Xia; Shi, Xian-Ju; Chen, Lai-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1299
• a: 8.5766 ± 0.0017 Å
• b: 9.5036 ± 0.0019 Å
• c: 11.723 ± 0.002 Å
• α: 80.01 ± 0.03°
• β: 85.4 ± 0.03°
• γ: 89.55 ± 0.03°
• Cell volume: 938 ± 0.3 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: 0.0467
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes