Crystallography Open Database

Information card for entry 2238928

Preview

Coordinates	2238928.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2,2'-bipyridine)[1,9-bis(diphenylphosphanyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-<i>a</i>]pyrimidin-5-ium]ruthenium(II) hexafluoridophosphate dibromide dichloromethane disolvate monohydrate
Formula	C53 H54 Br2 Cl4 F6 N7 O P3 Ru
Calculated formula	C53 H54 Br2 Cl4 F6 N7 O P3 Ru
Title of publication	Bis(2,2'-bipyridine)[1,9-bis(diphenylphosphanyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-<i>a</i>]pyrimidin-5-ium]ruthenium(II) hexafluoridophosphate dibromide dichloromethane disolvate monohydrate
Authors of publication	Shang, Congcong; Vendier, Laure; Sutra, Pierre; Igau, Alain
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m640 - m641
a	16.177 ± 0.0004 Å
b	20.984 ± 0.0005 Å
c	16.673 ± 0.0004 Å
α	90°
β	96.654 ± 0.002°
γ	90°
Cell volume	5621.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0876
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238928.cif
92354	2014-01-12	cif/ Adding structures of 2238928 via cif-deposit CGI script.	2238928.cif