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Information card for entry 2232878
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| Coordinates | 2232878.cif |
|---|---|
| Structure factors | 2232878.hkl |
| Original IUCr paper | HTML |
| Common name | lithium hydrogen <i>cis</i>-cylohexanedicarboxylate dihydrate |
|---|---|
| Chemical name | <i>catena</i>-Poly[[diaqualithium]-μ-[<i>rac-cis</i>-(2-carboxycyclohexane-1- carboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^]] |
| Formula | C8 H15 Li O6 |
| Calculated formula | C8 H15 Li O6 |
| SMILES | [Li]([OH2])([OH2])OC(=O)[C@H]1[C@H](CCCC1)C(=O)[OH][Li]([OH2])([OH2])[OH]C(=O)[C@H]1[C@H](CCCC1)C(=O)[O-] |
| Title of publication | <i>catena</i>-Poly[[diaqualithium]-μ-[<i>rac-cis</i>-(2-carboxycyclohexane-1-carboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^]] |
| Authors of publication | Smith, Graham; Wermuth, Urs D.; Williams, Michael L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1658 |
| a | 16.2749 ± 0.0005 Å |
| b | 5.4568 ± 0.0002 Å |
| c | 12.0438 ± 0.0005 Å |
| α | 90° |
| β | 97.533 ± 0.003° |
| γ | 90° |
| Cell volume | 1060.37 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (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 2/23/28. |
2232878.cif 2232878.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. |
2232878.cif 2232878.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232878.cif 2232878.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. | 2232878.cif 2232878.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232878.cif 2232878.hkl |
| 31760 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232878 via cif-deposit CGI script. |
2232878.cif |
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Users of the data should acknowledge the original authors of the
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