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Information card for entry 2105488
Preview
| Coordinates | 2105488.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | H13 N3 O8 S2 |
|---|---|
| Calculated formula | H13 N3 O8 S2 |
| SMILES | [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-] |
| Title of publication | Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions |
| Authors of publication | Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 336 - 343 |
| a | 15.538 ± 0.008 Å |
| b | 11.641 ± 0.006 Å |
| c | 10.085 ± 0.005 Å |
| α | 90° |
| β | 101.46 ± 0.05° |
| γ | 90° |
| Cell volume | 1787.8 ± 1.6 Å3 |
| Cell temperature | 138.5 K |
| Ambient diffraction temperature | 138.5 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1231 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.1573 |
| Weighted residual factors for all reflections included in the refinement | 0.1657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.02 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.87 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105488.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. |
2105488.cif |
| 88212 | 2013-09-04 | cif/ Adding structures of 2105485, 2105486, 2105487, 2105488 via cif-deposit CGI script. |
2105488.cif |
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Users of the data should acknowledge the original authors of the
structural data.