Crystallography Open Database

Information card for entry 7010729

Preview

Coordinates	7010729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans(Cl)-[Ru(4,4'-phosbpy)(CO)2Cl2]
Formula	C12 H17 Cl2 N2 O11.5 P2 Ru
Calculated formula	C12 H17 Cl2 N2 O11.5 P2 Ru
SMILES	[Ru]1(Cl)(Cl)(C#[O])(C#[O])[n]2ccc(cc2c2[n]1ccc(c2)P(=O)(O)O)P(=O)(O)O.O.O.O.O
Title of publication	Electron withdrawing and electron donating effects of 4,4'-bipyridine substituents on ruthenium mono(bipyridine) complexes
Authors of publication	Toni-J. J. Kinnunen; Matti Haukka; Matti Nousiainen; Antti Patrikka; Tapani A. Pakkanen
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2001
Journal issue	18
Pages of publication	2649 - 2654
a	12.9936 ± 0.0003 Å
b	26.5886 ± 0.0007 Å
c	12.1315 ± 0.0003 Å
α	90°
β	99.9532 ± 0.0016°
γ	90°
Cell volume	4128.13 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1034
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010729.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010729.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010729.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010729.cif