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Information card for entry 2018567
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| Coordinates | 2018567.cif |
|---|---|
| Structure factors | 2018567.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-poly[[diaquacalcium(II)]-bis(μ-1-naphthoato)- κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'] |
|---|---|
| Formula | C22 H18 Ca O6 |
| Calculated formula | C22 H18 Ca O6 |
| SMILES | C(=O)(c1c2c(cccc2)ccc1)[O-].[Ca+2].O.C(=O)(c1cccc2ccccc12)[O-].O |
| Title of publication | Alkaline earth metal salts of 1-naphthoic acid |
| Authors of publication | Arlin, Jean-Baptiste; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m213 - m218 |
| a | 21.079 ± 0.001 Å |
| b | 11.441 ± 0.0006 Å |
| c | 7.72 ± 0.0003 Å |
| α | 90° |
| β | 93.994 ± 0.003° |
| γ | 90° |
| Cell volume | 1857.27 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (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 2/01/85. |
2018567.cif 2018567.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. |
2018567.cif 2018567.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018567.cif 2018567.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. | 2018567.cif 2018567.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018567.cif 2018567.hkl |
| 65827 | 2012-09-06 | cif/ Adding structures of 2018566, 2018567, 2018568, 2018569 via cif-deposit CGI script. |
2018567.cif |
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Users of the data should acknowledge the original authors of the
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