Crystallography Open Database

Information card for entry 2019259

2019258 << 2019259 >> 2019260

Preview

Coordinates	2019259.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[cadmium(II)-μ~3~-{2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]butanedioato}]
Formula	C12 H9 Cd N3 O4
Calculated formula	C12 H9 Cd N3 O4
SMILES	[Cd]123OC(=O)C[C@H](n4[n]2c(c2[n]1cccc2)cc4)C(=O)O[Cd]124[O]=C(C[C@@H](n5[n]2c(c2[n]1cccc2)cc5)C(=O)O3)O[Cd]123[O]=C(O4)C[C@H](n4[n]1c(c1[n]2cccc1)cc4)C(=O)O[Cd]12OC(=O)C[C@@H](n4[n]1c(c1[n]2cccc1)cc4)C(=O)O3
Title of publication	A one-dimensional coordination polymer created <i>via in situ</i> ligand synthesis involving C—N bond formation
Authors of publication	Cai, Hua; Guo, Ying; Li, Jian-Gang
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1307 - 1310
a	7.744 ± 0.002 Å
b	8.745 ± 0.002 Å
c	8.812 ± 0.002 Å
α	84.933 ± 0.004°
β	89.017 ± 0.004°
γ	88.148 ± 0.004°
Cell volume	594.1 ± 0.2 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	0.0266
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176760 (current)	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.	2019259.cif
91239	2013-12-09	cif/ Adding structures of 2019259 via cif-deposit CGI script.	2019259.cif