Crystallography Open Database

Information card for entry 7208640

7208639 << 7208640 >> 7208641

Preview

Coordinates	7208640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cu N2 O8
Calculated formula	C14 H10 Cu N2 O8
SMILES	C1(=O)C(=O)O[Cu]2(O1)OC(=O)C(=O)O2.c1cc(c2cc[nH+]cc2)cc[nH+]1
Title of publication	Crystal engineering through charge-assisted hydrogen bonds, multiple C‒H⋯O bonds and π‒π stacking: from (H2bipy)[Cu(ox)2] to (H2bipy)[NaH(ox)2] and (H2bipy)[H2(ox)2] (H2bipy = 4,4′-bipyridin-1,1′-dium; ox = oxalate)
Authors of publication	Chen, Xiaocui; Han, Shumin; Wang, Ruiyao
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6400
a	3.6687 ± 0.0017 Å
b	9.932 ± 0.005 Å
c	10.204 ± 0.005 Å
α	114.093 ± 0.004°
β	98.647 ± 0.005°
γ	97.244 ± 0.005°
Cell volume	328.2 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0281
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208640.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208640.cif
71441	2013-01-20	cif/ Adding structures of 7208640, 7208641, 7208642 via cif-deposit CGI script.	7208640.cif