Crystallography Open Database

Information card for entry 7014096

Preview

Coordinates	7014096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 B Co F9 N6.5 P2.5 S3
Calculated formula	C39 H49 B Co N6 P S3
SMILES	[BH]12N3C=CN(C3=[S][Co]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C3N(C=CN13)C(C)(C)C)[S]=C1N(C=CN21)C(C)(C)C)C(C)(C)C
Title of publication	Cobalt tris(mercaptoimidazolyl)borate complexes: synthetic studies and the structure of the first cobaltaboratrane.
Authors of publication	Mihalcik, David J.; White, Jennifer L.; Tanski, Joseph M.; Zakharov, Lev N.; Yap, Glenn P. A.; Incarvito, Christopher D.; Rheingold, Arnold L.; Rabinovich, Daniel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	10
Pages of publication	1626 - 1634
a	11.46 ± 0.002 Å
b	11.46 ± 0.002 Å
c	44.773 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	5092.3 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2691
Weighted residual factors for all reflections included in the refinement	0.2735
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7014096.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014096.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014096.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.	7014096.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014096.cif