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Information card for entry 2231000
Preview
| Coordinates | 2231000.cif |
|---|---|
| Structure factors | 2231000.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(<i>μ</i>-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole- <i>κ</i>^2^<i>N</i>^1^:<i>N</i>^2^)bis(dibromidozinc) |
|---|---|
| Formula | C8 H16 Br4 N8 Zn2 |
| Calculated formula | C8 H16 Br4 N8 Zn2 |
| SMILES | c1([n]2[n](c(C)n1N)[Zn](Br)([n]1c(C)n(c(C)[n]1[Zn]2(Br)Br)N)Br)C |
| Title of publication | Bis(<i>{μ</i>}-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole-<i>{κ</i>}^2^<i>N</i>^1^:<i>N</i>^2^)bis(dibromidozinc) |
| Authors of publication | Zhu, Xia; Guo, Ying; Li, Jian-Gang; Wu, Yao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1152 - m1153 |
| a | 7.0344 ± 0.0017 Å |
| b | 12.629 ± 0.003 Å |
| c | 11.456 ± 0.003 Å |
| α | 90° |
| β | 99.951 ± 0.006° |
| γ | 90° |
| Cell volume | 1002.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231000.cif 2231000.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. |
2231000.cif 2231000.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231000.cif 2231000.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. | 2231000.cif 2231000.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231000.cif 2231000.hkl |
| 26890 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231000 via cif-deposit CGI script. |
2231000.cif |
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Users of the data should acknowledge the original authors of the
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