Crystallography Open Database

Information card for entry 7004972

Preview

Coordinates	7004972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H35 B20 Co Mo O2 Se4
Calculated formula	C16 H35 B20 Co Mo O2 Se4
SMILES	[Co]123456([Mo]78(C#[O])(C#[O])([Se]1[C]19%10%11[C]%12%13%14([Se]27)[BH]271[BH]1%159[BH]9%16%10[BH]%10%11%12[BH]%11%12%16[BH]%16%159[BH]971[BH]1%132[BH]%14%10%11[BH]%12%1691)[Se][C]1279[C]%10%11%12([Se]8)[BH]8%131[BH]1%142[BH]2%157[BH]79%10[BH]9%10%15[BH]%15%142[BH]2%131[BH]1%118[BH]%1279[BH]%10%1521)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
Title of publication	Syntheses and structures of heterometallic clusters by the reaction of o-carboranyl cobaltadichalcogenolato complexes.
Authors of publication	Chen, Yin-Qiang; Zhang, Jiasheng; Cai, Shuyi; Hou, Xiu-Feng; Schumann, Herbert; Jin, Guo-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	7
Pages of publication	749 - 758
a	10.709 ± 0.003 Å
b	10.383 ± 0.003 Å
c	16.57 ± 0.004 Å
α	90°
β	108.06 ± 0.004°
γ	90°
Cell volume	1751.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
179753 (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 7/00/49.	7004972.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004972.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004972.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.	7004972.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7004972.cif