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Information card for entry 2240412
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| Coordinates | 2240412.cif |
|---|---|
| Structure factors | 2240412.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[cadmium(II)-di-μ~2~-bromido-μ~2~-<i>L</i>-proline-κ^2^<i>O</i>:<i>O</i>'] monohydrate] |
|---|---|
| Formula | C5 H11 Br2 Cd N O3 |
| Calculated formula | C5 H11 Br2 Cd N O3 |
| SMILES | [Cd]12(Br)(Br)([Br][Cd]([Br]1)OC(=[O]2)[C@H]1[NH2+]CCC1)OC(=O)[C@H]1[NH2+]CCC1.O.O |
| Title of publication | Crystal structure of <i>catena</i>-poly[[cadmium(II)-di-μ~2~-bromido-μ~2~-<small>L</small>-proline-κ^2^<i>O</i>:<i>O</i>'] monohydrate] |
| Authors of publication | Sathiskumar, S.; Balakrishnan, T.; Ramamurthi, K.; Thamotharan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 217 - 219 |
| a | 10.1891 ± 0.0008 Å |
| b | 13.4961 ± 0.0011 Å |
| c | 7.4491 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1024.35 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240412.cif 2240412.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240412.cif 2240412.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240412.cif 2240412.hkl |
| 130100 | 2015-01-25 | cif/ hkl/ Adding structures of 2240412 via cif-deposit CGI script. |
2240412.cif 2240412.hkl |
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Users of the data should acknowledge the original authors of the
structural data.