Information card for entry 2212553

Structure parameters

• Chemical name: μ-Trithiocyanurato-κ^4^N^1^,S^2^:N^3^,S^4^-bis[(N,N,N',N'',N''- pentamethyldiethylenetriamine-κ^3^N,N',N'')zinc(II)] perchlorate monohydrate
• Formula: C21 H48 Cl N9 O5 S3 Zn2
• Calculated formula: C21 H48 Cl N9 O5 S3 Zn2
• SMILES: [Zn]123(SC4=NC(=S)N5[Zn]67(SC5=[N]14)[N](CC[N]6(CC[N]7(C)C)C)(C)C)[N](CC[N]2(CC[N]3(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: μ-Trithiocyanurato-κ^4^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^-bis[(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''-pentamethyldiethylenetriamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc(II)] perchlorate monohydrate
• Authors of publication: Trávníček, Zdeněk; Marek, Jaromír; Čermáková, Šárka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m795 - m797
• a: 15.7417 ± 0.0013 Å
• b: 12.8812 ± 0.0009 Å
• c: 16.8598 ± 0.0013 Å
• α: 90°
• β: 103.064 ± 0.008°
• γ: 90°
• Cell volume: 3330.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes