Crystallography Open Database

Information card for entry 7000846

Preview

Coordinates	7000846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 B10 Cl2 D2 N2 Sn
Calculated formula	C27 H34 B10 Cl2 N2 Sn
SMILES	[Sn]12([n]3c(c4[n]2ccc(c2ccccc2)c4)cc(c2ccccc2)cc3)[BH]234[BH]56[C]7([BH]89[BH]%10%1157[BH]526[BH]26%11[BH]79%10[C]98([BH]813[BH]279[BH]4568)C)C.C(Cl)Cl
Title of publication	Adducts of the supraicosahedral stannacarborane 1,6-Me2-4,1,6-closo-SnC2B10H10; synthetic, structural and computational studies
Authors of publication	Abram, Peter D.; McKay, David; Ellis, David; Macgregor, Stuart A.; Rosair, Georgina M.; Sancho, Rodrigo; Welch, Alan J.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	13
Pages of publication	2345 - 2351
a	11.4342 ± 0.0011 Å
b	16.0203 ± 0.0016 Å
c	17.1455 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3140.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179686 (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 7/00/08.	7000846.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000846.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000846.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.	7000846.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000846.cif