Crystallography Open Database

Information card for entry 7005092

Preview

Coordinates	7005092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 B N6 O3 Re Se3
Calculated formula	C15 H16 B N6 O3 Re Se3
SMILES	[BH]12N3C(N(C=C3)C)=[Se][Re](C#[O])(C#[O])(C#[O])([Se]=C3N1C=CN3C)[Se]=C1N2C=CN1C
Title of publication	Bis- and tris(2-seleno-1-methylimidazolyl)hydroborato complexes, {[BseMe]ZnX}2(X=Cl, I), [BseMe]2Zn and [TseMe]Re(CO)3: structural evidence that the [BseMe] ligand is not merely a "heavier" version of the sulfur counterpart, [BmMe].
Authors of publication	Landry, Victoria K.; Buccella, Daniela; Pang, Keliang; Parkin, Gerard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	8
Pages of publication	866 - 870
a	14.5312 ± 0.0009 Å
b	14.5312 ± 0.0009 Å
c	18.233 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3334.2 ± 0.5 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	7
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179754 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50.	7005092.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005092.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005092.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.	7005092.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005092.cif