Crystallography Open Database

Information card for entry 7012142

Preview

Coordinates	7012142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H56 B2 Cl2 F8 O2 P2 Ru2 S2
Calculated formula	C65 H47 B2 Cl2 F8 O2 P2 Ru2 S2
SMILES	[Ru]1234567([Ru]89%10%11([S]1c1ccccc1)([S]2c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]23[cH]4[cH]5[cH]6[cH]72)[cH]8[cH]9[cH]%10[cH]%111)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C1C=CC(=O)C=C1
Title of publication	Synthesis of the first non-carbonyl cisoid fulvalene complexes with an Ru–Ru bond bridged by thiolate ligands
Authors of publication	Watanabe, Masanobu; Sato, Masaru; Kai, Masahiro
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	651
a	10.835 ± 0.0014 Å
b	22.267 ± 0.004 Å
c	25.606 ± 0.004 Å
α	90°
β	100.057 ± 0.007°
γ	90°
Cell volume	6082.9 ± 1.7 Å³
Cell temperature	298 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.24
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections	0.277
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections	1.297
Goodness-of-fit parameter for significantly intense reflections	1.137
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
275158 (current)	2022-05-07	cif/7/01/21/ Replaced the '¥' sequences with backslash symbols ('\') in multiple data values in entries 7012141-7012146.	7012142.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7012142.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012142.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012142.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7012142.cif
7477	2011-01-18	cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors).	7012142.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.	7012142.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012142.cif