Information card for entry 7209889

Structure parameters

• Formula: C12 H8 Cl2 N4 S2 Zn
• Calculated formula: C12 H8 Cl2 N4 S2 Zn
• SMILES: C(=N[Zn]([n]1c(cccc1)Cl)(N=C=S)[n]1c(cccc1)Cl)=S
• Title of publication: Synthesis and crystal structures of Zn(ii) and Co(ii) coordination compounds with ortho substituted pyridine ligands: two structure types and polymorphism in the region of their coexistence
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Englert, Ulli; Näther, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5326
• a: 11.3237 ± 0.0004 Å
• b: 9.7997 ± 0.0003 Å
• c: 15.2661 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.06 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No