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Information card for entry 2234706
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| Coordinates | 2234706.cif |
|---|---|
| Structure factors | 2234706.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{μ- 5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}] |
|---|---|
| Formula | C20 H18 Cd N12 O2 |
| Calculated formula | C20 H18 Cd N12 O2 |
| SMILES | [Cd]1([OH2])([OH2])(n2nnnc2c2ccc(cc2)n2c[n](cc2)[Cd]([OH2])([OH2])n2nnnc2c2ccc(n3c[n]1cc3)cc2)(n1nnnc1c1ccc(cc1)n1cncc1)n1cn(cc1)c1ccc(cc1)c1nnn[n-]1 |
| Title of publication | <i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{μ-5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}] |
| Authors of publication | Tong, Shao-Wei; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; An, Jing-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m585 - m586 |
| a | 7.607 ± 0.0006 Å |
| b | 8.0621 ± 0.0008 Å |
| c | 9.1509 ± 0.0009 Å |
| α | 102.762 ± 0.001° |
| β | 97.495 ± 0.001° |
| γ | 106.073 ± 0.002° |
| Cell volume | 514.84 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (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 2/23/47. |
2234706.cif 2234706.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. |
2234706.cif 2234706.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234706.cif 2234706.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. | 2234706.cif 2234706.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234706.cif 2234706.hkl |
| 60203 | 2012-06-14 | cif/ Adding structures of 2234706 via cif-deposit CGI script. |
2234706.cif |
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Users of the data should acknowledge the original authors of the
structural data.