Crystallography Open Database

Information card for entry 4076328

Preview

Coordinates	4076328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cl7 N4 O4 Ru
Calculated formula	C16 H17 Cl7 N4 O4 Ru
SMILES	C1(=O)C2n3c(cc(C)[n]3[Ru](C#[O])(C#[O])(Cl)([n]3c(C)cc(C)n23)O1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Ruthenium Carbonyl Complexes Bearing Bis(pyrazol-1-yl)carboxylato Ligands
Authors of publication	Türkoglu, Gazi; Tampier, Stefan; Strinitz, Frank; Heinemann, Frank W.; Hübner, Eike; Burzlaff, Nicolai
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2166
a	16.671 ± 0.002 Å
b	10.964 ± 0.002 Å
c	27.6144 ± 0.0018 Å
α	90°
β	95.12 ± 0.008°
γ	90°
Cell volume	5027.2 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation probe	x-ray
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
178652 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63.	4076328.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076328.cif
51927	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076328, 4076329, 4076330 via cif-deposit CGI script.	4076328.cif