Crystallography Open Database

Information card for entry 7002002

7002001 << 7002002 >> 7002003

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Coordinates	7002002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Cl2 N3 O4 Ru
Calculated formula	C14 H19 Cl2 N3 O4 Ru
SMILES	c1cccc2[n]1[Ru](=C1N2C=CN1C(C)(C)C)(C#[O])(C#[O])(Cl)Cl.O.O
Title of publication	Synthesis, structures and catalytic activities of ruthenium(ii) carbonyl chloride complexes containing pyridine-functionalised N-heterocyclic carbenes
Authors of publication	Cheng, Yong; Xu, Hui-Jun; Sun, Jia-Feng; Li, Yi-Zhi; Chen, Xue-Tai; Xue, Zi-Ling
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	35
Pages of publication	7132
a	11.732 ± 0.002 Å
b	8.9321 ± 0.0016 Å
c	18.799 ± 0.003 Å
α	90°
β	97.904 ± 0.002°
γ	90°
Cell volume	1951.3 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179718 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/20.	7002002.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002002.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002002.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.	7002002.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002002.cif