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Information card for entry 2105556
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| Coordinates | 2105556.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | zinc molybdate |
|---|---|
| Formula | Mo3 O8 Zn2 |
| Calculated formula | Mo0.5 O1.33333 Zn0.333333 |
| SMILES | [Zn+2].[Zn+2].[Mo+4].[Mo+4].[Mo+4].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2] |
| Title of publication | Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~ |
| Authors of publication | Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex. C. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 683 - 697 |
| a | 5.77322 ± 0.00001 Å |
| b | 5.77322 ± 0.00001 Å |
| c | 9.91231 ± 0.00004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 286.116 ± 0.0014 Å3 |
| Cell temperature | 18 K |
| Ambient diffraction temperature | 18 K |
| Number of distinct elements | 3 |
| Space group number | 186 |
| Hermann-Mauguin space group symbol | P 63 m c |
| Hall space group symbol | P 6c -2c |
| Residual factor for all reflections | 0.058 |
| Weighted residual factors for all reflections | 0.047 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 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. |
2105556.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2105556.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2105556.cif |
| 90917 | 2013-11-21 | cif/ Adding structures of 2105555, 2105556 via cif-deposit CGI script. |
2105556.cif |
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Users of the data should acknowledge the original authors of the
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