Information card for entry 7026093

Structure parameters

• Formula: C6 H10 Cl4 Co N4
• Calculated formula: C6 H10 Cl4 Co N4
• SMILES: [Co](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: 7.6306 ± 0.0007 Å
• b: 12.8943 ± 0.0013 Å
• c: 13.3727 ± 0.0014 Å
• α: 90°
• β: 92.822 ± 0.004°
• γ: 90°
• Cell volume: 1314.2 ± 0.2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No