Crystallography Open Database

Information card for entry 4060531

Preview

Coordinates	4060531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H120 I4 N16 O8 Ru4
Calculated formula	C128 H120 I4 N16 O8 Ru4
SMILES	[Ru]1234([Ru](C#Cc5ccccc5)([N](=C(c5ccc(I)cc5)N1C)C)([N](=C(c1ccc(I)cc1)N2C)C)([N](=CN3c1cccc(c1)OC)c1cccc(c1)OC)[N](=CN4c1cc(ccc1)OC)c1cccc(c1)OC)C#Cc1ccccc1
Title of publication	Selective Ligand Modification on the Periphery of Diruthenium Compounds: Toward New Metal-Alkynyl Scaffolds
Authors of publication	Chen, Wei-Zhong; Ren, Tong
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	11
Pages of publication	2660 - 2669
a	13.9277 ± 0.0009 Å
b	20.2552 ± 0.0011 Å
c	23.2474 ± 0.0014 Å
α	69.391 ± 0.001°
β	83.568 ± 0.001°
γ	89.617 ± 0.001°
Cell volume	6096.2 ± 0.6 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
209821 (current)	2018-08-17	cif/4/ Updating bibliography in entries 4060526-4060531, 4083958-4083963. Marking entries 4083958-4083963 as duplicates of entries 4060526-4060531.	4060531.cif
184030	2016-06-28	cif/4/06/05/ Correcting bibliography for entries 4060526--4060531. Previously, bibliography of another paper was provided instead of the correct one.	4060531.cif
178494	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/05.	4060531.cif
111962	2014-04-28	cif/ (saulius@koala.ibt.lt) Updating the last two structures from the 10.1021/om050171i paper.	4060531.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060531.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.	4060531.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4060531.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060531.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060531.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060531.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060531.cif