Information card for entry 2016368

Structure parameters

• Chemical name: catena-poly[[acetatohexaaqua(μ~4~-2,6-bis[bis(carboxylatomethyl)aminomethyl]- 4-methylphenolato)trizinc(II)] octahydrate]
• Formula: C19 H48 N2 O25 Zn3
• Calculated formula: C19 H48 N2 O25 Zn3
• SMILES: [Zn]123([OH2])([OH2])[N](CC(=O)O2)(Cc2cc(C)cc4c2[O]1[Zn]12(OC(=O)C)[N](C4)(CC(=O)O1)CC(O2)=[O][Zn]([OH2])([OH2])([OH2])[OH2])CC(O3)=[O][Zn]([OH2])([OH2])([OH2])([OH2])[O]=C1C[N]2([Zn]3([OH2])([OH2])(O1)OC(=O)C2)Cc1cc(C)cc2c1[O]3[Zn]13([N](C2)(CC(=O)O1)CC(O3)=O)OC(=O)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A novel O‒Zn bridging polymer complex of 2,6-bis[bis(carboxylatomethyl)aminomethyl]-4-methylphenolate
• Authors of publication: Zhang, Yuan-Yuan; Huo, Fang-Jun; Gao, Fei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m67 - m69
• a: 10.0095 ± 0.0018 Å
• b: 13.293 ± 0.002 Å
• c: 14.052 ± 0.003 Å
• α: 93.573 ± 0.003°
• β: 99.225 ± 0.003°
• γ: 110.134 ± 0.002°
• Cell volume: 1718.8 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes