Crystallography Open Database

Information card for entry 4301070

Preview

Coordinates	4301070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(II)(cppH)(CO)2Cl2].H2O
Formula	C12 H9 Cl2 N3 O5 Ru
Calculated formula	C12 H9 Cl2 N3 O5 Ru
SMILES	[Ru]1(Cl)(Cl)([n]2c(c3[n]1cccc3)nc(cc2)C(=O)O)(C#[O])C#[O].O
Title of publication	Ruthenium(II) Complexes Incorporating 2-(2'-Pyridyl)pyrimidine-4-carboxylic Acid
Authors of publication	Nickita Nickita; Gilles Gasser; Pauline Pearson; Matthew J. Belousoff; Lai Y. Goh; Alan M. Bond; Glen B. Deacon; Leone Spiccia
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	68 - 81
a	15.111 ± 0.002 Å
b	8.19 ± 0.001 Å
c	13.32 ± 0.002 Å
α	90°
β	111.55 ± 0.02°
γ	90°
Cell volume	1533.2 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179048 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301070.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301070.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301070.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301070.cif