Information card for entry 2017453

Structure parameters

• Chemical name: Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)- 1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]zinc(II)}
• Formula: C54 H32 Cl2 F2 N8 O10 Zn2
• Calculated formula: C54 H32 Cl2 F2 N8 O10 Zn2
• SMILES: c1ccc2c3c4c(c5[nH]c(nc25)c2c(F)cccc2Cl)ccc[n]4[Zn]24([n]13)([O]=C(O2)c1ccccc1C(=O)O[Zn]12([n]3cccc5c3c3[n]1cccc3c1[nH]c(nc51)c1c(F)cccc1Cl)(OC(=[O]2)c1c(cccc1)C(=O)O4)[OH2])[OH2]
• Title of publication: Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)} and its zinc(II) analogue
• Authors of publication: Wang, Xiu-Yan; Wang, Ming; Ma, Xiao-Yuan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m459 - m462
• a: 8.695 ± 0.003 Å
• b: 21.72 ± 0.006 Å
• c: 13.211 ± 0.004 Å
• α: 90°
• β: 104.655 ± 0.005°
• γ: 90°
• Cell volume: 2413.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes