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Information card for entry 2234926
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| Coordinates | 2234926.cif |
|---|---|
| Structure factors | 2234926.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[bis(acetato-κ^2^<i>O</i>,<i>O</i>')aquacadmium]-μ- [(pyridin-3-yl)(pyridin-4-yl)methanone]-κ^2^<i>N</i>:<i>N</i>'] dihydrate] |
|---|---|
| Formula | C15 H20 Cd N2 O8 |
| Calculated formula | C15 H20 Cd N2 O8 |
| SMILES | [Cd]12([n]3cccc(c3)C(=O)c3ccncc3)([O]=C(O2)C)([O]=C(O1)C)([OH2])[n]1ccc(C(=O)c2ccc[n]([Cd]34([O]=C(O4)C)([O]=C(O3)C)[OH2])c2)cc1.O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[[bis(acetato-κ^2^<i>O</i>,<i>O</i>')aquacadmium]-μ-[(pyridin-3-yl)(pyridin-4-yl)methanone]-κ^2^<i>N</i>:<i>N</i>'] dihydrate] |
| Authors of publication | Wang, Zhi-Wei; Li, Ai-Min; Zhang, Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m723 |
| a | 8.545 ± 0.002 Å |
| b | 10.699 ± 0.003 Å |
| c | 11.215 ± 0.003 Å |
| α | 76.903 ± 0.005° |
| β | 87.833 ± 0.005° |
| γ | 77.16 ± 0.005° |
| Cell volume | 973.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/49. |
2234926.cif 2234926.hkl |
| 176798 | 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. |
2234926.cif 2234926.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234926.cif 2234926.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234926.cif 2234926.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234926.cif 2234926.hkl |
| 61543 | 2012-07-05 | cif/ Adding structures of 2234926 via cif-deposit CGI script. |
2234926.cif |
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Users of the data should acknowledge the original authors of the
structural data.