Information card for entry 2240631

Structure parameters

• Chemical name: Poly[diaqua(μ~2~-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)(μ~2~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(μ~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ^2^<i>N</i>:<i>N</i>')dinickel(II)]
• Formula: C18 H20 N4 Ni O5
• Calculated formula: C18 H20 N4 Ni O5
• Title of publication: Crystal structure of poly[diaqua(μ~2~-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)(μ~2~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(μ~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ^2^<i>N</i>:<i>N</i>')dinickel(II)]
• Authors of publication: Wu, Chao; Cao, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: m127 - m128
• a: 11.1603 ± 0.0007 Å
• b: 17.3367 ± 0.0011 Å
• c: 11.2345 ± 0.0007 Å
• α: 90°
• β: 116.081 ± 0.001°
• γ: 90°
• Cell volume: 1952.3 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes