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Information card for entry 2018374
Preview
| Coordinates | 2018374.cif |
|---|---|
| Structure factors | 2018374.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-poly[[[diaqua(phenylacetato-κ^2^<i>O</i>,<i>O</i>')calcium(II)]- μ~3~-phenylacetato-1':1:1''κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'] monohydrate] |
|---|---|
| Formula | C16 H20 Ca O7 |
| Calculated formula | C16 H20 Ca O7 |
| SMILES | [Ca]([OH2])[OH2].O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O |
| Title of publication | Magnesium, calcium and strontium salts of phenylacetic acid |
| Authors of publication | Arlin, Jean-Baptiste; Kennedy, Alan R.; Shankland, Kenneth |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m29 - m33 |
| a | 29.2249 ± 0.001 Å |
| b | 6.6941 ± 0.0003 Å |
| c | 17.8109 ± 0.0005 Å |
| α | 90° |
| β | 92.52 ± 0.002° |
| γ | 90° |
| Cell volume | 3481.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018374.cif 2018374.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018374.cif 2018374.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018374.cif 2018374.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. | 2018374.cif 2018374.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018374.cif 2018374.hkl |
| 38255 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018373, 2018374, 2018375 via cif-deposit CGI script. |
2018374.cif |
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Users of the data should acknowledge the original authors of the
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