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Information card for entry 2236562
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| Coordinates | 2236562.cif |
|---|---|
| Structure factors | 2236562.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propionamide- κ<i>O</i>]copper(II) bromide methanol monosolvate |
|---|---|
| Formula | C13 H22 Br2 Cu N6 O3 |
| Calculated formula | C13 H22 Br2 Cu N6 O3 |
| SMILES | C1(CCn2ccc[n]2[Cu]2([n]3cccn3CCC(N)=[O]2)([O]=1)Br)N.CO.[Br-] |
| Title of publication | Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propionamide-κ<i>O</i>]copper(II) bromide methanol monosolvate |
| Authors of publication | Wagner, Thomas; Hrib, Cristian G.; Lorenz, Volker; Edelmann, Frank T.; Gilje, John W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1253 - m1254 |
| a | 10.5075 ± 0.0004 Å |
| b | 12.6951 ± 0.0004 Å |
| c | 15.1551 ± 0.0007 Å |
| α | 90° |
| β | 102.821 ± 0.003° |
| γ | 90° |
| Cell volume | 1971.19 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236562.cif 2236562.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236562.cif 2236562.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236562.cif 2236562.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. | 2236562.cif 2236562.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236562.cif 2236562.hkl |
| 70140 | 2012-12-21 | cif/ Adding structures of 2236562 via cif-deposit CGI script. |
2236562.cif |
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Users of the data should acknowledge the original authors of the
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