Crystallography Open Database

Information card for entry 2238656

Preview

Coordinates	2238656.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate
Formula	C35 H50 F12 N12 O P2 Ru
Calculated formula	C35 H50 F12 N12 O P2 Ru
SMILES	c1cc(cc[n]1[Ru]12([n]3ccc(cc3)N(C)C)([n]3ccc(cc3)N(C)C)[n]3cccn3C(n3ccc[n]13)n1ccc[n]21)N(C)C.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate
Authors of publication	Coe, Benjamin J.; Raftery, James; Rusanova, Daniela
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m549 - m550
a	12.1005 ± 0.0009 Å
b	12.5711 ± 0.0009 Å
c	15.7032 ± 0.0011 Å
α	80.047 ± 0.001°
β	75.377 ± 0.001°
γ	71.449 ± 0.001°
Cell volume	2180.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
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.	2238656.cif
89605	2013-11-06	cif/ Adding structures of 2238656 via cif-deposit CGI script.	2238656.cif