Crystallography Open Database

Information card for entry 1100786

Preview

Coordinates	1100786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 B F4 O2 Ru S
Calculated formula	C21 H17 B F4 O2 Ru S
Title of publication	Steric Effects in the Binding of Hindered Dibenzothiophene Ligands in [Cp'Ru(CO)~2~(η^1^(S)-DBTh)]^+^ Complexes
Authors of publication	Vecchi, Paul A.; Ellern, Arkady; Angelici, Robert J.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	9
Pages of publication	2168 - 2176
a	9.3637 ± 0.0008 Å
b	10.4141 ± 0.0009 Å
c	11.7381 ± 0.0009 Å
α	73.448 ± 0.001°
β	69.504 ± 0.001°
γ	88.382 ± 0.002°
Cell volume	1024.48 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.038
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4060278
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180559 (current)	2016-03-28	cif/ (antanas@kurmis) Adding full bibliography and additional information from the original publication to entries 1100785-1100787, 4060277-4060279. Marking entries 1100785-1100787 as duplicates of entries 4060277-4060279.	1100786.cif
176866	2016-02-24	cif/1/10/ (antanas@kurmis) Adding full bibliography for entries 1100785, 1100786, 1100787.	1100786.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100786.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100786.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1100786.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100786.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.	1100786.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.	1100786.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/'	1100786.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100786.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.	1100786.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)	1100786.cif