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Information card for entry 2228133
Preview
| Coordinates | 2228133.cif |
|---|---|
| Structure factors | 2228133.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexaaquanickel(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate |
|---|---|
| Formula | C16 H26 Ni O13 |
| Calculated formula | C16 H26 Ni O13 |
| SMILES | C(=O)(c1ccc(cc1)[C@@H]([C@@H](c1ccc(C(=O)[O-])cc1)O)O)[O-].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O |
| Title of publication | Hexaaquanickel(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate |
| Authors of publication | Li, Shi-Jie; Hu, Shi-Wei; Song, Wen-Dong; Qin, Pei-Wen; Ma, Xiao-Tian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1383 |
| a | 6.0189 ± 0.0012 Å |
| b | 20.436 ± 0.004 Å |
| c | 8.6096 ± 0.0017 Å |
| α | 90° |
| β | 103.95 ± 0.03° |
| γ | 90° |
| Cell volume | 1027.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1825 |
| Weighted residual factors for all reflections included in the refinement | 0.1836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181202 (current) | 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 2/22/81. |
2228133.cif 2228133.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228133.cif 2228133.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228133.cif 2228133.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. | 2228133.cif 2228133.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228133.cif 2228133.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228133.cif 2228133.hkl |
| 5170 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228133 via cif-deposit CGI script. |
2228133.cif |
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Users of the data should acknowledge the original authors of the
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