Crystallography Open Database

Information card for entry 4311237

Preview

Coordinates	4311237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Cl Cu N4 O2
Calculated formula	C15 H13 Cl Cu N4 O2
SMILES	[Cu]12(N(N=C(c3ccccc3)C(=[N]2O)C)C(=O)c2[n]1cccc2)Cl
Title of publication	Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear, Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT Studies
Authors of publication	Hilde Grove; Timothy L. Kelly; Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; Tareque S. M. Abedin; David O. Miller; Andrés E. Goeta; Claire Wilson; Judith A. K. Howard
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4278 - 4288
a	7.9487 ± 0.0006 Å
b	14.3336 ± 0.001 Å
c	13.0014 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1481.29 ± 0.18 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179151 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311237.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311237.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311237.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311237.cif
2732	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311237 via cif-deposit CGI script.	4311237.cif