Crystallography Open Database

Information card for entry 4311995

4311994 << 4311995 >> 4311996

Preview

Coordinates	4311995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Cl2 Cu N2 O S
Calculated formula	C9 H12 Cl2 Cu N2 O S
SMILES	[Cu]12(Cl)(Cl)[S](CC(O)=[N]2Cc2[n]1cccc2)C
Title of publication	Synthesis, Characterization, and Reactivity of New Copper(II) Complexes of 2-Methylthio-N-(2-pyridylmethyl)acetamide
Authors of publication	Eric L. Klein; Masood A. Khan; Robert P. Houser
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7272 - 7274
a	6.956 ± 0.0008 Å
b	6.956 ± 0.0008 Å
c	21.791 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	913.1 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179158 (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 4/31/19.	4311995.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311995.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311995.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4311995.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.	4311995.cif
3497	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311995 via cif-deposit CGI script.	4311995.cif