Crystallography Open Database

Information card for entry 2104290

Preview

Coordinates	2104290.cif
Structure factors	2104290.hkl
Original IUCr paper	HTML

Structure parameters

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	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	0.0936
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.981
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.87238 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180902 (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 2/10/42.	2104290.cif 2104290.hkl
176768	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.	2104290.cif 2104290.hkl
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.	2104290.cif 2104290.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104290.cif 2104290.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.	2104290.cif 2104290.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104290.cif 2104290.hkl
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.	2104290.cif 2104290.hkl
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.	2104290.cif 2104290.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2104290.cif 2104290.hkl
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/	2104290.cif