Crystallography Open Database

Information card for entry 4310043

Preview

Coordinates	4310043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 B Cl N6 O Ru S3
Calculated formula	C25 H38 B Cl N6 O Ru S3
SMILES	[Ru]1234567([S]=c8n(ccn8CC)[BH](n8c(=[S]1)n(CC)cc8)n1c(=[S]2)n(CC)cc1)[cH]1[cH]3[c]4(C)[cH]5[cH]6[c]71C(C)C.[Cl-].O
Title of publication	Barriers to Racemization in C3-Symmetric Complexes Containing the Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
Authors of publication	Philip J. Bailey; Alice Dawson; Chiara McCormack; Stephen A. Moggach; Iain D. H. Oswald; Simon Parsons; David W. H. Rankin; Andrew Turner
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8884 - 8898
a	10.2524 ± 0.0014 Å
b	12.0839 ± 0.0016 Å
c	24.863 ± 0.003 Å
α	90°
β	91.353 ± 0.002°
γ	90°
Cell volume	3079.4 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179139 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00.	4310043.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310043.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310043.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.	4310043.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310043.cif