Crystallography Open Database

Information card for entry 4060526

Preview

Coordinates	4060526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H48 Cl N6 O9 Ru2
Calculated formula	C47 H48 Cl N6 O9 Ru2
SMILES	[Ru]1234([Ru](N(C=[N]1c1cc(ccc1)OC)c1cc(ccc1)OC)([N](=CN2c1cc(ccc1)OC)c1cc(ccc1)OC)(N(C=[N]3c1cc(ccc1)OC)c1cc(ccc1)OC)[O]=C(C)O4)Cl.O
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	13.1726 ± 0.001 Å
b	15.3578 ± 0.0011 Å
c	16.8018 ± 0.0013 Å
α	116.426 ± 0.001°
β	107.284 ± 0.001°
γ	96.207 ± 0.001°
Cell volume	2789.2 ± 0.4 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	0.0969
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1892
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4060526.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.	4060526.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.	4060526.cif
111961	2014-04-28	cif/ (saulius@koala.ibt.lt) Adding full bibliographies to structures from the 10.1021/om049702d and the 10.1021/om050171i publications, so that 4060527.cif and 4062828.cif are not perceived as duplicates; marking 4060527.cif and 4062828.cif as describing the same crystal.	4060526.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060526.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.	4060526.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.	4060526.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/'	4060526.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060526.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.	4060526.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)	4060526.cif