Crystallography Open Database

Information card for entry 2227742

Preview

Coordinates	2227742.cif
Structure factors	2227742.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[diaquacadmium(II)]bis[μ-2-(pyridinium-1- yl)butanedioato]-κ^2^<i>O</i>^1^:<i>O</i>^4^;κ^2^<i>O</i>^4^:<i>O</i>^1^] tetrahydrate]
Formula	C18 H28 Cd N2 O14
Calculated formula	C18 H28 Cd N2 O14
SMILES	[Cd]1([OH2])([OH2])(OC(=O)[C@H]([n+]2ccccc2)CC(=O)O[Cd]([OH2])([OH2])(OC(=O)[C@@H]([n+]2ccccc2)CC(=O)O1)(OC(=O)C[C@@H]([n+]1ccccc1)C(=O)O)OC(=O)[C@@H]([n+]1ccccc1)CC(=O)O).O.O.O.O.O.O.O.O
Title of publication	<i>catena</i>-Poly[[[diaquacadmium(II)]bis[μ-2-(pyridinium-1-yl)butanedioato]-κ^2^<i>O</i>^1^:<i>O</i>^4^;κ^2^<i>O</i>^4^:<i>O</i>^1^] tetrahydrate], a polymeric chain structure
Authors of publication	Liu, Zhi-Hua; Zhu, Sen
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1462
a	17.612 ± 0.004 Å
b	9.798 ± 0.002 Å
c	14.076 ± 0.003 Å
α	90°
β	102.63 ± 0.03°
γ	90°
Cell volume	2370.2 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
181198 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77.	2227742.cif 2227742.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227742.cif 2227742.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227742.cif 2227742.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.	2227742.cif 2227742.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227742.cif 2227742.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227742.cif 2227742.hkl
4779	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227742 via cif-deposit CGI script.	2227742.cif