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Information card for entry 2227279
Preview
| Coordinates | 2227279.cif |
|---|---|
| Structure factors | 2227279.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | bis[μ-1,2-bis(1,2,4-triazol-4-yl)ethane- κ^2^<i>N</i>^1^:<i>N</i>^1'^]bis[dinitritozinc(II)] |
|---|---|
| Formula | C12 H16 N16 O8 Zn2 |
| Calculated formula | C12 H16 N16 O8 Zn2 |
| SMILES | C1n2c[n](nc2)[Zn]2(ON=[O]2)([n]2cn(CCn3c[n](nc3)[Zn]3([n]4cn(C1)cn4)(ON=[O]3)ON=O)cn2)ON=O |
| Title of publication | A dimeric zinc(II) complex: bis[μ-1,2-bis(1,2,4-triazol-4-yl)ethane-κ^2^<i>N</i>^1^:<i>N</i>^1'^]bis[dinitritozinc(II)] |
| Authors of publication | Zhang, Rongxian; Chen, Qiuyun; Gao, Jing; Wu, Xiangyang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1208 |
| a | 20.491 ± 0.004 Å |
| b | 6.7087 ± 0.0013 Å |
| c | 17.289 ± 0.004 Å |
| α | 90° |
| β | 97.125 ± 0.005° |
| γ | 90° |
| Cell volume | 2358.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227279.cif 2227279.hkl |
| 181193 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227279.cif 2227279.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2227279.cif 2227279.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227279.cif 2227279.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. | 2227279.cif 2227279.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227279.cif 2227279.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227279.cif 2227279.hkl |
| 4316 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227279 via cif-deposit CGI script. |
2227279.cif |
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Users of the data should acknowledge the original authors of the
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