Crystallography Open Database

Information card for entry 7014094

Preview

Coordinates	7014094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H74 B2 Co N12 S6
Calculated formula	C42 H68 B2 Co N12 S6
SMILES	[BH]1(N2C(N(C=C2)C(C)(C)C)=[S][Co]2([S]=C3N(C=CN3C(C)(C)C)[BH](N3C(N(C=C3)C(C)(C)C)=[S]2)N2C(=S)N(C=C2)C(C)(C)C)[S]=C2N1C=CN2C(C)(C)C)N1C(=S)N(C=C1)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	19.4434 ± 0.0012 Å
b	19.4434 ± 0.0012 Å
c	29.922 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	11311.9 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	7014094.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014094.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014094.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.	7014094.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014094.cif