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Information card for entry 2230527
Preview
| Coordinates | 2230527.cif |
|---|---|
| Structure factors | 2230527.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole- κ^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato- κ^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate |
|---|---|
| Formula | C10 H14 N4 Ni O6 S3 |
| Calculated formula | C10 H14 N4 Ni O6 S3 |
| SMILES | [Ni]123(OC(=O)C[S]3CC(=O)O1)([OH2])[n]1c(N)scc1c1[n]2c(N)sc1.O |
| Title of publication | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato-κ^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate |
| Authors of publication | Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m681 |
| a | 11.856 ± 0.004 Å |
| b | 12.197 ± 0.004 Å |
| c | 12.507 ± 0.004 Å |
| α | 90° |
| β | 114.622 ± 0.003° |
| γ | 90° |
| Cell volume | 1644.2 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0249 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230527.cif 2230527.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. |
2230527.cif 2230527.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230527.cif 2230527.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. | 2230527.cif 2230527.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230527.cif 2230527.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230527.cif 2230527.hkl |
| 22521 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230527 via cif-deposit CGI script. |
2230527.cif |
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Users of the data should acknowledge the original authors of the
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