Information card for entry 2016600

Structure parameters

• Chemical name: tetraaqua-2κ^4^O-di-μ~2~-4,4'-bi-1,2,4-triazole- 1:2κ^2^N^1^:N^1'^,2:3κ^2^N^1^:N^1'^-hexachlorido-1κ^3^Cl,3κ^3^Cl- trizinc(II)
• Formula: C8 H16 Cl6 N12 O4 Zn3
• Calculated formula: C8 H16 Cl6 N12 O4 Zn3
• SMILES: c1[n](ncn1n1c[n](nc1)[Zn](Cl)(Cl)Cl)[Zn]([n]1cn(cn1)n1c[n](nc1)[Zn](Cl)(Cl)Cl)([OH2])([OH2])([OH2])[OH2]
• Title of publication: Zinc(II) and cadmium(II) chloride complexes with 4,4'-bi-1,2,4-triazole
• Authors of publication: Govor, Evgen V.; Lysenko, Andrey B.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m201 - m204
• a: 6.83 ± 0.0005 Å
• b: 14.6428 ± 0.0014 Å
• c: 12.565 ± 0.0009 Å
• α: 90°
• β: 104.903 ± 0.009°
• γ: 90°
• Cell volume: 1214.36 ± 0.18 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes