Information card for entry 2207909

Structure parameters

• Chemical name: Bis(imidazolium) di-μ-pyrazole-3,5-dicarboxylato(3-)-bis[diaquazinc(II)]
• Formula: C16 H20 N8 O12 Zn2
• Calculated formula: C16 H20 N8 O12 Zn2
• SMILES: C1(O[Zn]23([n]4c1cc1C(O[Zn]5(n41)([n]1c(cc(C(=O)O3)n21)C(=O)O5)([OH2])[OH2])=O)([OH2])[OH2])=O.c1[nH]c[nH+]c1.c1c[nH+]c[nH]1
• Title of publication: Bis(imidazolium) di-μ-pyrazole-3,5-dicarboxylato(3‒)-bis[diaquazinc(II)]
• Authors of publication: Jing-Feng Zhang; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m125 - m127
• a: 7.3068 ± 0.0006 Å
• b: 9.2879 ± 0.0007 Å
• c: 9.7233 ± 0.0008 Å
• α: 94.621 ± 0.001°
• β: 110.496 ± 0.001°
• γ: 109.477 ± 0.001°
• Cell volume: 568 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes