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Information card for entry 2234860
Preview
| Coordinates | 2234860.cif |
|---|---|
| Structure factors | 2234860.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato- κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)nickelate(II) hexahydrate |
|---|---|
| Formula | C30 H42 N4 Ni O16 S2 |
| Calculated formula | C30 H42 N4 Ni O16 S2 |
| SMILES | [C@@H]12[C@H]3C(=O)O[Ni]45(OC1=O)(OC(=O)[C@H]1[C@@H]6CC[C@H]([C@H]1C(=O)O4)[O]56)[O]1[C@@H]2CC[C@@H]31.c12sc([nH+]c2cccc1)N.O.c12sc([nH+]c2cccc1)N.O.O.O.O.O |
| Title of publication | Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)nickelate(II) hexahydrate |
| Authors of publication | Wang, Gui-Xian; Zhang, Qi-Wei; Zhang, Fan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m683 |
| a | 6.6907 ± 0.0001 Å |
| b | 10.0963 ± 0.0002 Å |
| c | 13.2283 ± 0.0003 Å |
| α | 90.284 ± 0.001° |
| β | 91.192 ± 0.001° |
| γ | 99.709 ± 0.001° |
| Cell volume | 880.57 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234860.cif 2234860.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. |
2234860.cif 2234860.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234860.cif 2234860.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. | 2234860.cif 2234860.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234860.cif 2234860.hkl |
| 60366 | 2012-06-14 | cif/ Adding structures of 2234860 via cif-deposit CGI script. |
2234860.cif |
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Users of the data should acknowledge the original authors of the
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