Crystallography Open Database

Information card for entry 2017266

2017265 << 2017266 >> 2017267

Preview

Coordinates	2017266.cif
Structure factors	2017266.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato- κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1''^:<i>O</i>^4^)bis(μ~3~-4- carboxybenzenesulfonato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)calcium(II)dipotassium(I)]
Formula	C28 H32 Ca K2 O26 S4
Calculated formula	C28 H32 Ca K2 O26 S4
SMILES	[K+].[Ca](OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)(OS(=O)(=O)c1ccc(cc1)C(=O)O)([OH2])[OH2].O.[K+].O.O.O
Title of publication	Poly[hexaaquabis(μ~4~-4-carboxybenzenesulfonato)bis(μ~3~-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]
Authors of publication	Prochniak, G.; Videnova-Adrabinska, V.
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	8
Pages of publication	m287 - m290
a	8.1321 ± 0.0002 Å
b	10.025 ± 0.0002 Å
c	12.6802 ± 0.0003 Å
α	98.474 ± 0.002°
β	97.472 ± 0.002°
γ	105.491 ± 0.002°
Cell volume	969.63 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2017206
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180841 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/72.	2017266.cif 2017266.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017266.cif 2017266.hkl
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	2017266.cif 2017266.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017266.cif 2017266.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.	2017266.cif 2017266.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017266.cif 2017266.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.	2017266.cif 2017266.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2017266.cif 2017266.hkl
816	2009-09-09	cif/2/ Depositing structures from Acta-Cryst-B-2009_04/ Acta-Cryst-C-2009_07/ Acta-Cryst-C-2009_08/ Acta-Cryst-E-2009_07/ Acta-Cryst-E-2009_08/	2017266.cif