Crystallography Open Database

Information card for entry 8102324

Preview

Coordinates	8102324.cif

Structure parameters

Chemical name	Isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl] pyrrolato-<i>κ^3^N,N',N"</i>}copper(II) solvate
Formula	C14 H16 Cu N4 O S
Calculated formula	C14 H16 Cu N4 O S
Title of publication	Crystal structure of isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl] pyrrolato-k3N,N',N''}copper(II) methanol solvate, [Cu(C12H12N3)(NCS)] · CH3OH
Authors of publication	Rong-Qing Li; Pu-Su Zhao; Yu-Jia Tao; Hong-Yan Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	4
Pages of publication	489
a	6.8764 ± 0.0008 Å
b	10.236 ± 0.001 Å
c	12.4868 ± 0.0013 Å
α	110.968 ± 0.017°
β	93.87 ± 0.02°
γ	109.03 ± 0.02°
Cell volume	758.8 ± 0.2 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	0.0829
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102324.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102324.cif
13063	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102324 via cif-deposit CGI script.	8102324.cif