Crystallography Open Database

Information card for entry 7014092

Preview

Coordinates	7014092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 B Br Cl2 Co N6 S3
Calculated formula	C22 H36 B Br Cl2 Co N6 S3
SMILES	[Co]12(Br)[S]=c3n(ccn3[BH](n3c(=[S]1)n(cc3)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)C(C)(C)C.C(Cl)Cl
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	9.55 ± 0.0019 Å
b	32.73 ± 0.007 Å
c	10.41 ± 0.002 Å
α	90°
β	111.11 ± 0.03°
γ	90°
Cell volume	3035.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0695
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.27
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
179844 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/40.	7014092.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014092.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014092.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.	7014092.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014092.cif