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Information card for entry 2240850
Preview
| Coordinates | 2240850.cif |
|---|---|
| Structure factors | 2240850.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | μ-Chlorido-1:2κ^2^<i>Cl</i>:<i>Cl</i>-chlorido-2κ<i>Cl</i>-bis(2-methoxyethanol-1κ<i>O</i>)bis(2-methoxyethanol-1κ^2^<i>O</i>,<i>O</i>')bis(μ-triphenylacetato-1:2κ^2^<i>O</i>:<i>O</i>')bariumzinc |
|---|---|
| Formula | C52 H62 Ba Cl2 O12 Zn |
| Calculated formula | C52 H62 Ba Cl2 O12 Zn |
| SMILES | [Ba]1234([Cl][Zn](Cl)(OC(=[O]1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=[O]3)C(c1ccccc1)(c1ccccc1)c1ccccc1)([OH]CC[O]4C)([OH]CCOC)([OH]CCOC)[OH]CC[O]2C |
| Title of publication | Crystal structure of a mixed-ligand dinuclear Ba—Zn complex with 2-methoxyethanol having triphenylacetate and chloride bridges |
| Authors of publication | Utko, Józef; Sobocińska, Maria; Dobrzyńska, Danuta; Lis, Tadeusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 791 - 794 |
| a | 9.706 ± 0.003 Å |
| b | 10.643 ± 0.003 Å |
| c | 25.073 ± 0.006 Å |
| α | 89.62 ± 0.03° |
| β | 89.26 ± 0.03° |
| γ | 82.73 ± 0.03° |
| Cell volume | 2569 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240850.cif 2240850.hkl |
| 139444 | 2015-06-20 | cif/ hkl/ Adding structures of 2240850 via cif-deposit CGI script. |
2240850.cif 2240850.hkl |
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Users of the data should acknowledge the original authors of the
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