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Information card for entry 2238853
Preview
| Coordinates | 2238853.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Hexa-μ-acetato-1:2κ^4^<i>O</i>,<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>,<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc |
|---|---|
| Formula | C36 H42 Ca N4 O12 Zn2 |
| Calculated formula | C36 H42 Ca N4 O12 Zn2 |
| SMILES | c1[n]2c(ccc1C)c3ccc(C)c[n]3[Zn]132[O]=C(C)O[Ca]24([O]1C(=O)C)(OC(C)=[O]3)OC(C)=[O][Zn]1([n]3cc(C)ccc3c5ccc(C)c[n]15)([O]2C(=O)C)[O]=C(O4)C |
| Title of publication | Hexa-μ-acetato-1:2κ^4^<i>O</i>,<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>,<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc |
| Authors of publication | Pramanik, Avijit; Fronczek, Frank R.; Venkatraman, Ramaiyer; Hossain, Md. Alamgir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | m643 - m644 |
| a | 8.3356 ± 0.001 Å |
| b | 8.841 ± 0.001 Å |
| c | 13.696 ± 0.002 Å |
| α | 74.103 ± 0.007° |
| β | 83.263 ± 0.006° |
| γ | 83.56 ± 0.007° |
| Cell volume | 960.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238853.cif |
| 92124 | 2014-01-12 | cif/ Adding structures of 2238853 via cif-deposit CGI script. |
2238853.cif |
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Users of the data should acknowledge the original authors of the
structural data.