Information card for entry 2226726

Structure parameters

• Chemical name: Bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato- κ^2^<i>O</i>,O')zinc(II)]–bis(μ-4-methylbenzoato- κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(nicotinamide- κ<i>N</i>)zinc(II)]–water (1/1/2)
• Formula: C76 H76 N4 O22 Zn4
• Calculated formula: C76 H76 N4 O22 Zn4
• SMILES: [Zn]12([O]=C(O[Zn]3([O]=C(O1)c1ccc(cc1)C)([O]=C(O3)c1ccc(cc1)C)[OH2])c1ccc(cc1)C)([O]=C(O2)c1ccc(cc1)C)[OH2].[Zn]1([n]2cc(ccc2)C(=O)N)([O]=C(O[Zn]([n]2cc(ccc2)C(=O)N)([O]=C(O1)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.O.O
• Title of publication: Bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato-κ^2^<i>O</i>,O')zinc(II)]–bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(nicotinamide-κ<i>N</i>)zinc(II)]–water (1/1/2)
• Authors of publication: Hökelek, Tuncer; Ermiş, Emel; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m841 - m842
• a: 19.7038 ± 0.0003 Å
• b: 12.2884 ± 0.0002 Å
• c: 15.4477 ± 0.0003 Å
• α: 90°
• β: 98.708 ± 0.001°
• γ: 90°
• Cell volume: 3697.21 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes