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Information card for entry 2021666
Preview
| Coordinates | 2021666.cif |
|---|---|
| Structure factors | 2021666.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[diaqualead(II)]-μ-croconato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^] monohydrate] |
|---|---|
| Formula | C5 H6 O8 Pb |
| Calculated formula | C5 H6 O8 Pb |
| SMILES | [Pb]1([OH2])([OH2])([OH2])OC2=C(O1)C(=O)C(=O)C2=[O][Pb]1([OH2])([OH2])([OH2])OC2=C(O1)C(=O)C(=O)C2=O |
| Title of publication | Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study |
| Authors of publication | Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| a | 6.436 ± 0.0004 Å |
| b | 7.9058 ± 0.0004 Å |
| c | 8.3495 ± 0.0005 Å |
| α | 104.055 ± 0.001° |
| β | 90.956 ± 0.002° |
| γ | 96.2 ± 0.002° |
| Cell volume | 409.3 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.019 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.219 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216000 (current) | 2019-06-15 | cif/ hkl/ Adding structures of 2021666, 2021667 via cif-deposit CGI script. |
2021666.cif 2021666.hkl |
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Users of the data should acknowledge the original authors of the
structural data.