Crystallography Open Database

Information card for entry 4310660

Preview

Coordinates	4310660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H100 F12 N22 O6 P2 Ru2
Calculated formula	C96 H100 F12 N22 O6 P2 Ru2
SMILES	[P](F)(F)(F)(F)(F)[F-].c12c3cc(cc4[n]3[Ru]3([n]5c4cccc5)([n]4c(cccc4)c4[n]3cccc4)([n]2cccc1)N=C=Nc1ccc(cc1)/N=N/c1ccc(N=C=N[Ru]234([n]5ccccc5c5cc(cc([n]25)c2[n]3cccc2)c2ccc(cc2)C)[n]2ccccc2c2[n]4cccc2)cc1)c1ccc(cc1)C.N(C=O)(C)C.O=CN(C)C.C(=O)N(C)C.[P](F)(F)(F)(F)(F)[F-].N(C=O)(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Outer Sphere Perturbation of Delocalized Mixed-Valence Complexes
Authors of publication	Mousa Al-Noaimi; Glenn P. A. Yap; Robert J. Crutchley
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1770 - 1778
a	13.1504 ± 0.0018 Å
b	13.4147 ± 0.0018 Å
c	14.3338 ± 0.0018 Å
α	76.176 ± 0.003°
β	81.325 ± 0.003°
γ	79.954 ± 0.003°
Cell volume	2401.9 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.1047
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179145 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/06.	4310660.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310660.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310660.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310660.cif
2148	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310660 via cif-deposit CGI script.	4310660.cif