Information card for entry 7026096

Structure parameters

• Formula: C6 H10 Cl4 N4 Zn
• Calculated formula: C6 H10 Cl4 N4 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[nH]1[nH+]ccc1.[nH]1[nH+]ccc1
• Title of publication: Coordination chemistry in the solid state: synthesis and interconversion of pyrazolium salts, pyrazole complexes, and pyrazolate MOFs.
• Authors of publication: Adams, Christopher J.; Kurawa, Mukhtar A.; Orpen, A. Guy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 6974 - 6984
• a: 7.575 ± 0.0018 Å
• b: 12.858 ± 0.003 Å
• c: 13.302 ± 0.003 Å
• α: 90°
• β: 92.822 ± 0.011°
• γ: 90°
• Cell volume: 1294 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No