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Information card for entry 2236995
Preview
Coordinates | 2236995.cif |
---|---|
Structure factors | 2236995.hkl |
Original IUCr paper | HTML |
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 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/2236995.html
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