Crystallography Open Database

Information card for entry 7000229

Preview

Coordinates	7000229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 B9 Ir O Ru S2
Calculated formula	C21 H39 B9 Ir O Ru S2
SMILES	[Ir]123456([Ru]789%10%11([S]1[C]1%12%13[BH]%14%15%16[BH]%17%18%19[B]%201%14([O]8C)[BH]18%17[BH]%14%17%18[BH]%18%15%19[BH]%15%17([H][BH]1%14%15[C]%13%208[S]27)[BH]%12%16%18)[CH]1=[CH]9CC[CH]%10=[CH]%11CC1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	Synthesis and characterization of heterometallic M‒Ru (M = Co, Rh, Ir) clusters containing the nido-dicarborane-1,2-dithiolato chelating ligand
Authors of publication	Zhang, Jia-Sheng; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	1
Pages of publication	111 - 118
a	10.219 ± 0.009 Å
b	15.734 ± 0.014 Å
c	18.237 ± 0.016 Å
α	90°
β	90.603 ± 0.013°
γ	90°
Cell volume	2932 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0977
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179680 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/02.	7000229.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000229.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000229.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.	7000229.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000229.cif