Crystallography Open Database

Information card for entry 2232123

Preview

Coordinates	2232123.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[(2,2'-bipyridine)(μ~3~-7-oxabicyclo[2.2.1]heptane-2,3- dicarboxylato)cadmium] monohydrate]
Formula	C18 H18 Cd N2 O6
Calculated formula	C18 H18 Cd N2 O6
SMILES	[Cd]12345([n]6ccccc6c6[n]1cccc6)[O](C(=[O]2)[C@@H]1[C@H]2O[C@H](CC2)[C@H]1C(=O)[O-])[Cd]12([n]6ccccc6c6[n]1cccc6)[O]3C(=[O]2)[C@H]1[C@@H]2O[C@@H](CC2)[C@@H]1C1=[O][Cd]236(O1)([O]1[Cd]7([n]8ccccc8c8[n]7cccc8)([O]=C1[C@@H]1[C@H]7O[C@H](CC7)[C@H]1C(=[O]4)O5)[O]3C(=[O]6)[C@H]1[C@@H]3O[C@@H](CC3)[C@@H]1C(=O)[O-])[n]1ccccc1c1[n]2cccc1.O.O.O.O
Title of publication	Poly[[(2,2'-bipyridine)(<i>{μ</i>}~3~-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmium] monohydrate]
Authors of publication	Zhang, Ling-Ling; Li, Shi-Kun; Feng, Jie; Lin, Qiu-Yue
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	m1390 - m1391
a	8.2599 ± 0.0001 Å
b	10.595 ± 0.0002 Å
c	11.1097 ± 0.0002 Å
α	111.784 ± 0.001°
β	94.066 ± 0.001°
γ	102.749 ± 0.001°
Cell volume	867.94 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	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.	2232123.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2232123.cif
29418	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2232123 via cif-deposit CGI script.	2232123.cif