Crystallography Open Database

Information card for entry 7014091

Preview

Coordinates	7014091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H40 B Cl Co N6 S3
Calculated formula	C21 H34 B Cl Co N6 S3
SMILES	[Co]12([S]=c3n([BH](n4ccn(c4=[S]1)C(C)(C)C)n1ccn(c1=[S]2)C(C)(C)C)ccn3C(C)(C)C)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	35.234 ± 0.002 Å
b	35.516 ± 0.002 Å
c	9.4836 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11867.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	7014091.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014091.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014091.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.	7014091.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014091.cif