Crystallography Open Database

Information card for entry 2017206

2017205 << 2017206 >> 2017207

Preview

Coordinates	2017206.cif
Structure factors	2017206.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
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.	2017206.cif 2017206.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.	2017206.cif 2017206.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017206.cif 2017206.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.	2017206.cif 2017206.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017206.cif 2017206.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.	2017206.cif 2017206.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2017206.cif 2017206.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/	2017206.cif