Crystallography Open Database

Information card for entry 2008525

2008524 << 2008525 >> 2008526

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Coordinates	2008525.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C2 H10 N4 O6 S
Calculated formula	C2 H10 N4 O6 S
SMILES	S(=O)(=O)([O-])[O-].OC(=[NH2+])N.OC(=[NH2+])N
Title of publication	Uronium sulfate, [OHC(NH~2~)~2~]~2~(SO~4~)
Authors of publication	Chen, Tianlang; Xiao, Shenxiu; Zhong, Boyu; Stern, Charlotte L.; Ellis, Donald E.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	994 - 996
a	10.594 ± 0.002 Å
b	7.461 ± 0.004 Å
c	22.92 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1811.6 ± 1.1 Å³
Cell temperature	153.2 K
Ambient diffraction temperature	153.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.034
Goodness-of-fit parameter for all reflections	2.217
Goodness-of-fit parameter for all reflections included in the refinement	2.44
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301791 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure.	2008525.cif
201955	2017-10-13	cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2008525.cif
193981	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	2008525.cif
192839	2017-03-03	cif/2/00/85/ (antanas@echidna.ibt.lt) Changing the values of the '_geom_angle_atom_site_label_3' to match those of the '_atom_site_label' label in order to relate data from different loops in entry 2008525.	2008525.cif
134363	2015-03-25	cif/ (antanas@echidna.ibt.lt) Reordering '_atom_site' loop tags in 8 CIFs in order to resolve errors dealing with '_atom_site_refinement_flags' tag values ('Uani', 'Uiso' values being assigned to this tag instead of '_atom_site_adp_type' tag).	2008525.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	2008525.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2008525.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2008525.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2008525.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2008525.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2008525.cif
1098	2010-04-15	Fixed tag '_geom_contact_atom_site_label_A' to '_geom_bond_atom_site_label_A'	2008525.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.	2008525.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2008525.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2008525.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2008525.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2008525.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2008525.cif