Crystallography Open Database

Information card for entry 4060554

Preview

Coordinates	4060554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H81 N11 O6 Ru2 Si2
Calculated formula	C91 H81 N11 O6 Ru2 Si2
SMILES	[Ru]1234([Ru]([N](=CN1c1cccc(c1)OC)c1cccc(c1)OC)([N](=CN2c1cccc(c1)OC)c1cccc(c1)OC)([N](=CN3c1cccc(c1)OC)c1cccc(c1)OC)([N](=C(N4C)c1ccc(cc1)c1nnn(c1)Cc1ccccc1)C)C#CC#C[Si](C)(C)C)C#CC#C[Si](C)(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Covalent Modification of Diruthenium Metallaynes: A Novel Application of Click Reaction in Organometallic Chemistry
Authors of publication	Xu, Guo-Lin; Ren, Tong
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	11
Pages of publication	2564 - 2566
a	14.32 ± 0.0006 Å
b	16.7241 ± 0.0007 Å
c	18.8792 ± 0.0008 Å
α	99.497 ± 0.001°
β	98.636 ± 0.001°
γ	93.273 ± 0.001°
Cell volume	4393.3 ± 0.3 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	0.1119
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
133848 (current)	2015-03-12	cif/4/06/ (antanas@echidna.ibt.lt) Merging CIFs 4060554, 4060555 with their original CIFs and updating their bibliography.	4060554.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4060554.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060554.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060554.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.	4060554.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.	4060554.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	4060554.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/'	4060554.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060554.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.	4060554.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)	4060554.cif