Crystallography Open Database

Information card for entry 7029204

Preview

Coordinates	7029204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 F12 N9 P2 Ru
Calculated formula	C27 H27 F12 N9 P2 Ru
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c12cccc[n]2[Ru]23([n]4ccccc4c4ccn(C)[n]34)([n]3c1ccn3C)[n]1c(cccc1)c1ccn(C)[n]21
Title of publication	Fac and mer isomers of Ru(II) tris(pyrazolyl-pyridine) complexes as models for the vertices of coordination cages: structural characterisation and hydrogen-bonding characteristics.
Authors of publication	Metherell, Alexander J.; Cullen, William; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	71 - 84
a	10.3032 ± 0.0003 Å
b	10.3032 ± 0.0003 Å
c	17.0022 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1563.08 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029204.cif
105539	2014-03-12	cif/ Adding structures of 7029199, 7029200, 7029201, 7029202, 7029203, 7029204, 7029205 via cif-deposit CGI script.	7029204.cif