Crystallography Open Database

Information card for entry 7005797

Preview

Coordinates	7005797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H77 B30 Ir3 O Se6
Calculated formula	C41 H77 B30 Ir3 O Se6
SMILES	[Ir]123456([Se]7[Ir]89%10([Se]1[C]1%11%12%13[B]%14%15%16%10[BH]%10%17%18[BH]%19%20%21[BH]%221([BH]1%23%20[BH]%20%17%19[BH]%17%15%10[BH]%10%11%14[BH]%12%221[BH]%23%20%17%10)[C]7%13%16%18%21)[Se]([Ir]17%10%11%12([Se]9[C]9%13%14%15[BH]%16%17%18[BH]%19%209[BH]9%21%13[BH]%13%22%14[BH]%14%23%21[BH]%21%209[BH]9%17%19[BH]%17%19%16[BH]%13%14([BH]%23%219%17)[C]%15%18%22%19[Se]1)[c]1([c]7([c]%10([c]%11([c]%121C)C)C)C)C)[C]179%10[BH]%11%12%13[BH]%14%151[BH]1%167[B]7%179([BH]9%18%16[BH]%16%151[BH]1%12%14[BH]%12%14%11[BH]79([BH]%18%161%12)[C]%10%13%17%14[Se]28)OC)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1ccccc1C.c1ccccc1C
Title of publication	Construction of trinuclear iridium clusters through ancillary ortho-carborane-1,2-diselenolato ligands, with simultaneous iridium-induced B-H activation.
Authors of publication	Liu, Shuang; Wang, Jian-Qiang; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	34
Pages of publication	3792 - 3797
a	13.067 ± 0.003 Å
b	13.95 ± 0.004 Å
c	20.077 ± 0.005 Å
α	96.226 ± 0.004°
β	107.169 ± 0.004°
γ	100.926 ± 0.004°
Cell volume	3380.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179761 (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 7/00/57.	7005797.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005797.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005797.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.	7005797.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005797.cif