Crystallography Open Database

Information card for entry 8102547

Preview

Coordinates	8102547.cif

Structure parameters

Chemical name	bis(2-Pyridin-2-yl-ethanone)two thiocyanation cobalt(II)‒2-nitro-phenylamine Co[(C~7~H~7~ON)~2~(SCN)~2~] C~6~H~6~N~2~O~2~
Formula	C22 H20 Co N6 O4 S2
Calculated formula	C22 H20 Co N6 O4 S2
SMILES	[Co]12([n]3c(C(=[O]1)C)cccc3)([n]1c(C(=[O]2)C)cccc1)(N=C=S)N=C=S.Nc1c(N(=O)=O)cccc1
Title of publication	Crystal structure of bis(2-pyridin-2-yl-ethanone)cobalt(II) dithiocyanate — 2-nitrophenylamine, Co(C7H7ON)2(SCN)2 · C6H6N2O2
Authors of publication	Ya-Ning Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	635
a	9.0042 ± 0.0011 Å
b	11.7272 ± 0.0013 Å
c	13.8346 ± 0.0015 Å
α	95.303 ± 0.001°
β	108.603 ± 0.002°
γ	111.017 ± 0.002°
Cell volume	1256.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0522
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	8102547.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102547.cif
13286	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102547 via cif-deposit CGI script.	8102547.cif