Crystallography Open Database

Information card for entry 2103693

Preview

Coordinates	2103693.cif
Structure factors	2103693.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Ba(1,5NDS).H2O
Chemical name	barium 1,5-naphthalenedisulfonate monohydrate
Formula	C10 H8 Ba O7 S2
Calculated formula	C10 H8 Ba O7 S2
SMILES	c1(cccc2c1cccc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Ba+2].O
Title of publication	Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate
Authors of publication	Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming
Journal of publication	Acta Crystallographica Section B
Year of publication	2001
Journal volume	57
Journal issue	4
Pages of publication	520 - 530
a	9.7662 ± 0.0014 Å
b	22.08 ± 0.003 Å
c	5.987 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1291 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180896 (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 2/10/36.	2103693.cif 2103693.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.	2103693.cif 2103693.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103693.cif 2103693.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.	2103693.cif 2103693.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103693.cif 2103693.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103693.cif 2103693.hkl
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).	2103693.cif 2103693.hkl
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.	2103693.cif 2103693.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.	2103693.cif 2103693.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.	2103693.cif 2103693.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2103693.cif 2103693.hkl
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103693.cif