Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2104907
Preview
| Coordinates | 2104907.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | H13 N3 O8 S2 |
|---|---|
| Calculated formula | H13.0002 N3 O7.9998 S2 |
| SMILES | [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-] |
| Title of publication | Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I |
| Authors of publication | Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | 116 - 121 |
| a | 5.907 ± 0.003 Å |
| b | 5.907 ± 0.003 Å |
| c | 22.57 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 682 ± 0.6 Å3 |
| Cell temperature | 413 ± 2 K |
| Ambient diffraction temperature | 413 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m :H |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.2689 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.51 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.555 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2104907.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104907.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. |
2104907.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104907.cif |
| 19082 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2104907 via cif-deposit CGI script. |
2104907.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.