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Information card for entry 2202541
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| Coordinates | 2202541.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C8 H10 Ca O7 |
|---|---|
| Calculated formula | C8 H10 Ca O7 |
| SMILES | [Ca+2].[O-]C(c2ccc(cc2)C(=O)[O-])=O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[diaquacalcium(II)]-μ~3~-terephthalato-μ~2~-aqua] at 150K |
| Authors of publication | Dale, Sophie H.; Elsegood, Mark R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 8 |
| Pages of publication | m586 - m587 |
| a | 7.0455 ± 0.0015 Å |
| b | 21.623 ± 0.004 Å |
| c | 6.5622 ± 0.0013 Å |
| α | 90° |
| β | 92.831 ± 0.003° |
| γ | 90° |
| Cell volume | 998.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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