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Information card for entry 2019002
Preview
| Coordinates | 2019002.cif |
|---|---|
| Structure factors | 2019002.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromidobis[2-(pyridin-2-yl)methanol-κ^2^<i>N</i>,<i>O</i>]copper(II) bromide monohydrate |
|---|---|
| Formula | C12 H16 Br2 Cu N2 O3 |
| Calculated formula | C12 H16 Br2 Cu N2 O3 |
| SMILES | Br[Cu]12([n]3c(cccc3)C[OH]1)[n]1c(C[OH]2)cccc1.[Br-].O |
| Title of publication | Bromidobis[2-(pyridin-2-yl)methanol-κ^2^<i>N</i>,<i>O</i>]copper(II) bromide monohydrate |
| Authors of publication | Lah, Nina; Lapanje, Katja |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 624 - 626 |
| a | 7.9681 ± 0.0006 Å |
| b | 9.8543 ± 0.0006 Å |
| c | 11.1812 ± 0.0008 Å |
| α | 74.974 ± 0.006° |
| β | 72.481 ± 0.006° |
| γ | 76.59 ± 0.006° |
| Cell volume | 797.24 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (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 2/01/90. |
2019002.cif 2019002.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. |
2019002.cif 2019002.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019002.cif 2019002.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019002.cif 2019002.hkl |
| 86734 | 2013-07-11 | cif/ Adding structures of 2019002 via cif-deposit CGI script. |
2019002.cif |
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Users of the data should acknowledge the original authors of the
structural data.