Information card for entry 2233422

Structure parameters

• Chemical name: Bis(2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiocyanato- κ<i>N</i>)zinc (2-chloro-1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')tris(thiocyanato-κ<i>N</i>)zincate
• Formula: C40 H21 Cl3 N10 S4 Zn2
• Calculated formula: C40 H21 Cl3 N10 S4 Zn2
• SMILES: c1(ccc2ccc3ccc[n]4c3c2[n]1[Zn]14([n]2cccc3ccc4ccc(Cl)[n]1c4c23)N=C=S)Cl.c1(ccc2ccc3ccc[n]4c3c2[n]1[Zn]4(N=C=S)(N=C=S)N=C=S)Cl
• Title of publication: Bis(2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)zinc (2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tris(thiocyanato-κ<i>N</i>)zincate
• Authors of publication: Liu, Qing Hua; Liu, Shu Lian; Chi, Yan Hui; Shi, Jing Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m202
• a: 15.259 ± 0.002 Å
• b: 17.957 ± 0.003 Å
• c: 18.665 ± 0.003 Å
• α: 111.163 ± 0.002°
• β: 98.201 ± 0.002°
• γ: 111.273 ± 0.002°
• Cell volume: 4218.3 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1201
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes