Crystallography Open Database

Information card for entry 7023556

Preview

Coordinates	7023556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Cl Cu N2 O2
Calculated formula	C12 H9 Cl Cu N2 O2
SMILES	c1(ccc2ccc3ccc[n]4[Cu](Cl)([n]1c2c34)O)O
Title of publication	π-π Stacking, spin density and magnetic coupling strength.
Authors of publication	Chi, Yan-Hui; Shi, Jing-Min; Li, Hong-Nan; Wei, Wei; Cottrill, Ethan; Pan, Ning; Chen, Hu; Liang, Yuan; Yu, Li; Zhang, Yi-Quan; Hou, Chao
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	44
Pages of publication	15559 - 15569
a	9.9668 ± 0.0017 Å
b	11.5475 ± 0.0019 Å
c	15.479 ± 0.002 Å
α	82.766 ± 0.002°
β	82.656 ± 0.003°
γ	74.84 ± 0.002°
Cell volume	1697.4 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179940 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/35.	7023556.cif
90568	2013-11-18	cif/ Adding structures of 7023556, 7023557, 7023558, 7023559, 7023560, 7023561, 7023562 via cif-deposit CGI script.	7023556.cif