Crystallography Open Database

Information card for entry 2234923

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Structure parameters

Chemical name	<i>catena</i>-Poly[[(tetraaquacadmium)-μ-4,4'-bipyridine- κ^2^<i>N</i>:<i>N</i>'] 4-hydroxy-3-sulfonatobenzoate monohydrate]
Formula	C17 H22 Cd N2 O11 S
Calculated formula	C17 H22 Cd N2 O11 S
SMILES	[Cd]([OH2])([OH2])([n]1ccc(cc1)c1cc[n]([Cd]([OH2])([OH2])([OH2])[OH2])cc1)([OH2])([OH2])[n]1ccc(cc1)c1ccncc1.S(=O)(=O)([O-])c1c(O)ccc(C(=O)[O-])c1.O.S(=O)(=O)([O-])c1c(O)ccc(C(=O)[O-])c1.O
Title of publication	<i>catena</i>-Poly[[(tetraaquacadmium)-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 4-hydroxy-3-sulfonatobenzoate monohydrate]
Authors of publication	Gao, Shan; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	m715
a	16.3246 ± 0.001 Å
b	15.3063 ± 0.0011 Å
c	16.5084 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4124.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
181271 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/49.	2234923.cif 2234923.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2234923.cif 2234923.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234923.cif 2234923.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.	2234923.cif 2234923.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234923.cif 2234923.hkl
61540	2012-07-05	cif/ Adding structures of 2234923 via cif-deposit CGI script.	2234923.cif