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Information card for entry 2105138
Preview
| Coordinates | 2105138.cif |
|---|---|
| Structure factors | 2105138.hkl |
| Original IUCr paper | HTML |
| Formula | C Cu2 O5 |
|---|---|
| Calculated formula | C Cu2 O5 |
| Title of publication | Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect |
| Authors of publication | Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | 266 - 274 |
| a | 12.6665 Å |
| b | 9.0153 Å |
| c | 2.9827 Å |
| α | 90° |
| β | 107.13° |
| γ | 90° |
| Cell volume | 325.492 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1581 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.41 |
| Diffraction radiation wavelength | 0.414 Å |
| Diffraction radiation type | X-ray |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180910 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/51. |
2105138.cif 2105138.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105138.cif 2105138.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105138.cif 2105138.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. | 2105138.cif 2105138.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105138.cif 2105138.hkl |
| 61874 | 2012-07-05 | cif/ Adding structures of 2105131, 2105132, 2105133, 2105134, 2105135, 2105136, 2105137, 2105138, 2105139, 2105140, 2105141 via cif-deposit CGI script. |
2105138.cif |
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Users of the data should acknowledge the original authors of the
structural data.