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Information card for entry 2104289
Preview
| Coordinates | 2104289.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | H13 N3 O8 S2 |
|---|---|
| Calculated formula | H13 N3 O8 S2 |
| SMILES | S(=O)(=O)([O-])[O-].[NH4+].[NH4+].S(=O)(=O)(O)[O-].[NH4+] |
| Title of publication | Dynamic proton disorder and the II‒I structural phase transition in (NH~4~)~3~H(SO~4~)~2~ |
| Authors of publication | Sohn, Yoo Jung; Loose, Anja; Merz, Michael; Sparta, Karine; Klapper, Helmut; Heger, Gernot |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 1 |
| Pages of publication | 36 - 44 |
| a | 15.429 ± 0.008 Å |
| b | 5.861 ± 0.003 Å |
| c | 10.167 ± 0.005 Å |
| α | 90° |
| β | 101.83 ± 0.05° |
| γ | 90° |
| Cell volume | 899.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.973 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.87238 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. |
2104289.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. |
2104289.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2104289.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104289.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104289.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2104289.cif |
| 678 | 2009-04-24 | Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/ |
2104289.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
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