Information card for entry 2236995

Structure parameters

• Chemical name: di-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>'-bis{μ- 6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(methanylylidene)]diphenolato- 1:2κ^6^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^:<i>O</i>^6^,^<i>O</i>6'^; 2:3κ^6^<i>O</i>^6^,<i>O</i>^6'^:<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^- 2-gadolinium(III)-1,3-dizinc hexafluoridophosphate methanol monosolvate monohydrate
• Formula: C49 H60 F6 Gd N4 O14 P Zn2
• Calculated formula: C49 H60 F6 Gd N4 O14 P Zn2
• SMILES: c12c3cccc1C=[N]1[C@H]4[C@@H](CCCC4)[N]4=Cc5c(c(ccc5)OC)[O]5[Gd]6789%10([O]2[Zn]145[O]=C(C)O9)([O]3C)[O]1c2c(C=[N]3[C@@H]4CCCC[C@H]4[N]4=Cc5c(c(ccc5)[O]8C)[O]6[Zn]134[O]=C(C)O%10)cccc2[O]7C.CO.[F-][P](F)(F)(F)(F)F.O.c12c3cccc1C=[N]1[C@@H]4[C@H](CCCC4)[N]4=Cc5c(c(ccc5)OC)[O]5[Gd]6789%10([O]2[Zn]145[O]=C(C)O9)([O]3C)[O]1c2c(C=[N]3[C@H]4CCCC[C@@H]4[N]4=Cc5c(c(ccc5)[O]8C)[O]6[Zn]134[O]=C(C)O%10)cccc2[O]7C.CO.[F-][P](F)(F)(F)(F)F.O
• Title of publication: A salen-type trinuclear Zn~2~Gd complex
• Authors of publication: Tian, Yong-Mei; Li, Hong-Feng; Han, Bing-Lu; Zhang, Qian; Sun, Wen-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1500 - m1501
• a: 15.8127 ± 0.0012 Å
• b: 20.6405 ± 0.0016 Å
• c: 18.5036 ± 0.0014 Å
• α: 90°
• β: 114.369 ± 0.001°
• γ: 90°
• Cell volume: 5501.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.133
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes